From 6be0d518bcf4be22dfac883656376ce2c8606b49 Mon Sep 17 00:00:00 2001 From: Michele Stravs Date: Fri, 14 Jun 2024 19:43:40 +0200 Subject: [PATCH] added eawag records --- Eawag/MSBNK-Eawag-EQ00002451.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00002452.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00002453.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00002454.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00002455.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00002456.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00002457.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00002458.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00002459.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00008401.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00008402.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00008403.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00008404.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00008405.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00008601.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00008602.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00008603.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00008604.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00008605.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00008606.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00008607.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00008608.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00008609.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00008801.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00008802.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00008803.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00008804.txt | 108 ++++++++++++ Eawag/MSBNK-Eawag-EQ00008805.txt | 122 +++++++++++++ Eawag/MSBNK-Eawag-EQ00008806.txt | 120 +++++++++++++ Eawag/MSBNK-Eawag-EQ00008807.txt | 120 +++++++++++++ Eawag/MSBNK-Eawag-EQ00008808.txt | 118 +++++++++++++ Eawag/MSBNK-Eawag-EQ00008809.txt | 100 +++++++++++ Eawag/MSBNK-Eawag-EQ00008851.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00008852.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00008853.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00008854.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00008855.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00008856.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00008857.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00008858.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00008859.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00010401.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00010402.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00010403.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00010404.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00010405.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00010406.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00010407.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00010408.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00010801.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00010802.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00010803.txt | 101 +++++++++++ Eawag/MSBNK-Eawag-EQ00010804.txt | 107 +++++++++++ Eawag/MSBNK-Eawag-EQ00010805.txt | 125 +++++++++++++ Eawag/MSBNK-Eawag-EQ00010806.txt | 117 +++++++++++++ Eawag/MSBNK-Eawag-EQ00010807.txt | 113 ++++++++++++ Eawag/MSBNK-Eawag-EQ00010808.txt | 91 ++++++++++ Eawag/MSBNK-Eawag-EQ00010809.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00013901.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00013902.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00013903.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00013904.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00013905.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00013906.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00013907.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00013908.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00013909.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00015301.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00015302.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00015303.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00015304.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00015305.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00015306.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00015307.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00015308.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00015309.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00016001.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00016002.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00016003.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00016004.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ00016005.txt | 90 ++++++++++ Eawag/MSBNK-Eawag-EQ00016006.txt | 100 +++++++++++ Eawag/MSBNK-Eawag-EQ00016007.txt | 110 ++++++++++++ Eawag/MSBNK-Eawag-EQ00016008.txt | 108 ++++++++++++ Eawag/MSBNK-Eawag-EQ00016009.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ00016051.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00016052.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00016053.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00016101.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00016102.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00016103.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00016104.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00016105.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00016106.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00016107.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00016108.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00016109.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00016151.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00016152.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00016153.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00016154.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00016155.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00016251.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00016252.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00016253.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00016254.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ00016255.txt | 96 ++++++++++ Eawag/MSBNK-Eawag-EQ00016256.txt | 84 +++++++++ Eawag/MSBNK-Eawag-EQ00016257.txt | 86 +++++++++ Eawag/MSBNK-Eawag-EQ00016258.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00016259.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00021051.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00021052.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00021053.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00021054.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00021055.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00021056.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00021057.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00021201.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00021202.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00021203.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00021204.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00021205.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00021206.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00025101.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00025102.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00025103.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00025104.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00025105.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00025106.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00025401.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00025402.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00025403.txt | 84 +++++++++ Eawag/MSBNK-Eawag-EQ00025404.txt | 138 +++++++++++++++ Eawag/MSBNK-Eawag-EQ00025405.txt | 160 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ00025406.txt | 180 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00026151.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00026152.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00026153.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00026154.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00026155.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00026156.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00026201.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00026202.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00026203.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00026204.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ00026205.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00026206.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00026207.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00026208.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00026209.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00026601.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026602.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026603.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026604.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00026605.txt | 92 ++++++++++ Eawag/MSBNK-Eawag-EQ00026606.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ00026607.txt | 92 ++++++++++ Eawag/MSBNK-Eawag-EQ00026608.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00026609.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00026651.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00026652.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026653.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026654.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026655.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00026656.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026657.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026658.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026659.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026751.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026752.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026753.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00026754.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00026755.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00026756.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026757.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026801.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00026802.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00026803.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00026804.txt | 112 ++++++++++++ Eawag/MSBNK-Eawag-EQ00026805.txt | 148 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ00026806.txt | 128 ++++++++++++++ Eawag/MSBNK-Eawag-EQ00026807.txt | 124 +++++++++++++ Eawag/MSBNK-Eawag-EQ00026808.txt | 120 +++++++++++++ Eawag/MSBNK-Eawag-EQ00026809.txt | 106 +++++++++++ Eawag/MSBNK-Eawag-EQ00027401.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00027402.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00027403.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00027404.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00027405.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00027406.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ00027501.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00027502.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00027503.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00027504.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00027505.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00027506.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00027507.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00027508.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00027509.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00028001.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00028002.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00028003.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00028004.txt | 88 ++++++++++ Eawag/MSBNK-Eawag-EQ00028005.txt | 130 ++++++++++++++ Eawag/MSBNK-Eawag-EQ00028006.txt | 150 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ00028007.txt | 140 +++++++++++++++ Eawag/MSBNK-Eawag-EQ00028008.txt | 118 +++++++++++++ Eawag/MSBNK-Eawag-EQ00028009.txt | 88 ++++++++++ Eawag/MSBNK-Eawag-EQ00028801.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00028802.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00028803.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00028804.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ00028805.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00028806.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00028807.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00028808.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00028809.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00029201.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00029202.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00029203.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00029204.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00029205.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00029206.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00029207.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00029208.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00029251.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00029252.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00029253.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00029254.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00029255.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00029256.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00029257.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00030751.txt | 46 +++++ Eawag/MSBNK-Eawag-EQ00030752.txt | 46 +++++ Eawag/MSBNK-Eawag-EQ00030753.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00030754.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00030755.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00032701.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00032702.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00032703.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00032704.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00032705.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00032706.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00032707.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00032708.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00032709.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00063501.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00063502.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00063503.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00070901.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00070902.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00070903.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00070904.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00070905.txt | 84 +++++++++ Eawag/MSBNK-Eawag-EQ00070906.txt | 102 +++++++++++ Eawag/MSBNK-Eawag-EQ00070907.txt | 116 ++++++++++++ Eawag/MSBNK-Eawag-EQ00070908.txt | 116 ++++++++++++ Eawag/MSBNK-Eawag-EQ00070909.txt | 90 ++++++++++ Eawag/MSBNK-Eawag-EQ00256601.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00256602.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00256603.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00256604.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00256605.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00256606.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00256607.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00256608.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00256609.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00256651.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00256652.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00256653.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00256654.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00262601.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00262602.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00262603.txt | 94 ++++++++++ Eawag/MSBNK-Eawag-EQ00262604.txt | 148 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ00262605.txt | 180 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00262606.txt | 196 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00262607.txt | 198 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00262608.txt | 198 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00262609.txt | 166 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00270901.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00270902.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ00270903.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00270904.txt | 104 +++++++++++ Eawag/MSBNK-Eawag-EQ00270905.txt | 168 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00270906.txt | 212 ++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00270907.txt | 234 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00270951.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00270952.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00270953.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00270954.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00270955.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00270956.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00271001.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00271002.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00271003.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00271751.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00271752.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00271753.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00274101.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00274102.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00274103.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00274104.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00274105.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00274106.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00274107.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00274108.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00274109.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00274301.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00274302.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00274303.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00274304.txt | 84 +++++++++ Eawag/MSBNK-Eawag-EQ00274305.txt | 110 ++++++++++++ Eawag/MSBNK-Eawag-EQ00274306.txt | 138 +++++++++++++++ Eawag/MSBNK-Eawag-EQ00274307.txt | 134 ++++++++++++++ Eawag/MSBNK-Eawag-EQ00274308.txt | 154 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ00274309.txt | 130 ++++++++++++++ Eawag/MSBNK-Eawag-EQ00274351.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00274352.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00274353.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00279401.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00279402.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ00279403.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00279404.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00279451.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00279452.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ00279453.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00279454.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00279455.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00279456.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00280901.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00280902.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00280903.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ00280904.txt | 89 ++++++++++ Eawag/MSBNK-Eawag-EQ00280905.txt | 91 ++++++++++ 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++++++++++++ Eawag/MSBNK-Eawag-EQ00293351.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00293352.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00293353.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00293354.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00293355.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00293356.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00293357.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00293358.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00293359.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00293601.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00293602.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00293603.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00293604.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00293605.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00293606.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00293607.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ00293608.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ00293609.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00293801.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00293802.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00293803.txt | 68 +++++++ 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Eawag/MSBNK-Eawag-EQ00323651.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00323652.txt | 85 +++++++++ Eawag/MSBNK-Eawag-EQ00323653.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00323654.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00323655.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00326601.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00326602.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00326603.txt | 44 +++++ Eawag/MSBNK-Eawag-EQ00326604.txt | 44 +++++ Eawag/MSBNK-Eawag-EQ00326605.txt | 44 +++++ Eawag/MSBNK-Eawag-EQ00326606.txt | 44 +++++ Eawag/MSBNK-Eawag-EQ00326607.txt | 46 +++++ Eawag/MSBNK-Eawag-EQ00326608.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00326609.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00330301.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00330302.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00330303.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00330304.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00330305.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00330306.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00330307.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00330308.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00330309.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00330351.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00330352.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00330353.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00330354.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00330355.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00330356.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00330357.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00330358.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00330359.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00331501.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00331502.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00331503.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00331504.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00331505.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00331506.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00331507.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00343301.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00343302.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00343303.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00343304.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00343305.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00343306.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00343307.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00343308.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00347301.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00347302.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00347303.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00347304.txt | 92 ++++++++++ Eawag/MSBNK-Eawag-EQ00347305.txt | 106 +++++++++++ Eawag/MSBNK-Eawag-EQ00347306.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ00347307.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00347308.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00347309.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00348201.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348202.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00348203.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00348204.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00348205.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00348206.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00348207.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00348208.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00348209.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00348251.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348252.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348253.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348254.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348255.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348256.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348257.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348258.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348259.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348301.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348302.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00348303.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348304.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348601.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348602.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348603.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00348604.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00348605.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00348606.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00348607.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00348608.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00348609.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00348801.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348802.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348803.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00348804.txt | 109 ++++++++++++ Eawag/MSBNK-Eawag-EQ00348805.txt | 169 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00348806.txt | 199 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00348807.txt | 183 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00348808.txt | 167 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00348809.txt | 125 +++++++++++++ Eawag/MSBNK-Eawag-EQ00348851.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348852.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348853.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00348854.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00348855.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00348856.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00348857.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348858.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348859.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00348901.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348902.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348903.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348904.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348905.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00348906.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00348907.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00348908.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00348951.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00348952.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00348953.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00348954.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00348955.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00348956.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00348957.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00348958.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00348959.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00349001.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00349002.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00349003.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00349004.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00349005.txt | 81 +++++++++ Eawag/MSBNK-Eawag-EQ00349006.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ00349007.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00349008.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00349009.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00349051.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00349052.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00349053.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00349054.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00349055.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00349056.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00349201.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00349202.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00349203.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00349204.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00349205.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00349206.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ00349207.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00349208.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ00349209.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ00349251.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00349252.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00349253.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00349254.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00349255.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00349256.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00349257.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00349258.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00349259.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00349801.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00349802.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00349803.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00349804.txt | 87 +++++++++ Eawag/MSBNK-Eawag-EQ00349805.txt | 87 +++++++++ Eawag/MSBNK-Eawag-EQ00349806.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00349851.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00349852.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00349853.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00349854.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00349855.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00349856.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00350201.txt | 46 +++++ Eawag/MSBNK-Eawag-EQ00350202.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00350203.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00350501.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00350502.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00350503.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ00350504.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ00350505.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ00350506.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ00350507.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00350601.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00350602.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00350603.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00350604.txt | 89 ++++++++++ Eawag/MSBNK-Eawag-EQ00350605.txt | 89 ++++++++++ Eawag/MSBNK-Eawag-EQ00350606.txt | 95 ++++++++++ Eawag/MSBNK-Eawag-EQ00350607.txt | 103 +++++++++++ Eawag/MSBNK-Eawag-EQ00351101.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00351102.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00351103.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00351104.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00351105.txt | 107 +++++++++++ Eawag/MSBNK-Eawag-EQ00351106.txt | 111 ++++++++++++ Eawag/MSBNK-Eawag-EQ00351107.txt | 95 ++++++++++ Eawag/MSBNK-Eawag-EQ00351108.txt | 87 +++++++++ Eawag/MSBNK-Eawag-EQ00351601.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00351602.txt | 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Eawag/MSBNK-Eawag-EQ00352555.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00352601.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00352602.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00352603.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00352604.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00352605.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00352606.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00352607.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00352608.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00352609.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00352651.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00352652.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00352653.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00352654.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00352655.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00352701.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00352702.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00352703.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ00352704.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ00352705.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ00352706.txt | 81 +++++++++ Eawag/MSBNK-Eawag-EQ00352707.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ00352708.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00352709.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00352901.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00352902.txt | 96 ++++++++++ Eawag/MSBNK-Eawag-EQ00352903.txt | 110 ++++++++++++ Eawag/MSBNK-Eawag-EQ00352904.txt | 118 +++++++++++++ Eawag/MSBNK-Eawag-EQ00352905.txt | 176 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00352906.txt | 182 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00352907.txt | 198 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ00352908.txt | 164 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ00352909.txt | 154 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ00353201.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00353202.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00353203.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00353204.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00353205.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00353206.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00353207.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00353208.txt | 89 ++++++++++ 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Eawag/MSBNK-Eawag-EQ00354502.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00354503.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00354504.txt | 88 ++++++++++ Eawag/MSBNK-Eawag-EQ00354505.txt | 106 +++++++++++ Eawag/MSBNK-Eawag-EQ00354506.txt | 106 +++++++++++ Eawag/MSBNK-Eawag-EQ00354507.txt | 112 ++++++++++++ Eawag/MSBNK-Eawag-EQ00354901.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00354902.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00354903.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00354904.txt | 81 +++++++++ Eawag/MSBNK-Eawag-EQ00354905.txt | 91 ++++++++++ Eawag/MSBNK-Eawag-EQ00354906.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00354907.txt | 95 ++++++++++ Eawag/MSBNK-Eawag-EQ00355001.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00355002.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00355003.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00355004.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00355005.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00355006.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00355007.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ00355008.txt | 75 ++++++++ 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++++++ Eawag/MSBNK-Eawag-EQ00355804.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00355805.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00355806.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00355807.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ00355808.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ00355809.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00356301.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00356302.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00356303.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00356304.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00356305.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00356306.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00356307.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00356308.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00356309.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00358501.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00358502.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00358503.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00358504.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00358505.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00358506.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00358507.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00358508.txt | 93 ++++++++++ Eawag/MSBNK-Eawag-EQ00358509.txt | 97 ++++++++++ Eawag/MSBNK-Eawag-EQ00363301.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00363302.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00363303.txt | 97 ++++++++++ Eawag/MSBNK-Eawag-EQ00363304.txt | 123 +++++++++++++ Eawag/MSBNK-Eawag-EQ00363305.txt | 105 +++++++++++ Eawag/MSBNK-Eawag-EQ00370001.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00370002.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ00370003.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00370004.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00370005.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00370006.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ00370007.txt | 88 ++++++++++ Eawag/MSBNK-Eawag-EQ00370008.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ00370009.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ00370901.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00370902.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00370903.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00370904.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00370905.txt | 58 ++++++ 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++++++++ Eawag/MSBNK-Eawag-EQ00389106.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00396551.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00396552.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00396553.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00396554.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00396555.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00396556.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00396557.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00396558.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00396559.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00398001.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00398002.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00398003.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00398004.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00398005.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00398006.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00398007.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ00398008.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ00409201.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00409202.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00409203.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00409204.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00409205.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00410201.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00410202.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00410203.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00410204.txt | 87 +++++++++ Eawag/MSBNK-Eawag-EQ00410251.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00410252.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00413101.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00413102.txt | 81 +++++++++ Eawag/MSBNK-Eawag-EQ00413401.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00413402.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ00413451.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ00413452.txt | 86 +++++++++ Eawag/MSBNK-Eawag-EQ00413453.txt | 100 +++++++++++ Eawag/MSBNK-Eawag-EQ00413454.txt | 84 +++++++++ Eawag/MSBNK-Eawag-EQ00413455.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ00413456.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00414501.txt | 44 +++++ Eawag/MSBNK-Eawag-EQ00414502.txt | 44 +++++ Eawag/MSBNK-Eawag-EQ00414503.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ00414504.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ00414505.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ00414506.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ00416351.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00416352.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416353.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416354.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416355.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416356.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416357.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416358.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00416359.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00425801.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ00425802.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00425803.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00425804.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ00425805.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ00425806.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ00428701.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00428702.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00428703.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00428704.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00428705.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00428706.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ00428707.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00429301.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00429302.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00429303.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00429304.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00429305.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00429306.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00429307.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ00429308.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00429309.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00429401.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00429402.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00429403.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00429404.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ00429405.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00429406.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ00429407.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ00429408.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ00429901.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00429902.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00429903.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00429904.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00429905.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00429906.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ00429907.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ00432301.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ00432302.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ00432303.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ00432304.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ00432305.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ00432306.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ00432307.txt | 97 ++++++++++ Eawag/MSBNK-Eawag-EQ00432308.txt | 93 ++++++++++ Eawag/MSBNK-Eawag-EQ00432309.txt | 93 ++++++++++ Eawag/MSBNK-Eawag-EQ00433301.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00433302.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00433303.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00433304.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ00433305.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ00433306.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ00433307.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ00433308.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ00433309.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01033601.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01033602.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01033603.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01033604.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01033605.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01033606.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01033607.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01033608.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01033609.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01043601.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01043602.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01043603.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01043604.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ01043605.txt | 93 ++++++++++ Eawag/MSBNK-Eawag-EQ01043651.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01043652.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01043653.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01043654.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01055601.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01055602.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01055603.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01055604.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01055605.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ01055606.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ01055607.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ01055608.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ01055609.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01056301.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01056302.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01058401.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01058402.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01058403.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01058404.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01058405.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01058406.txt | 81 +++++++++ Eawag/MSBNK-Eawag-EQ01058501.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01058502.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01058503.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01058504.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01058505.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01058506.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01058507.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01058508.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01060151.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01060152.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01060153.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01060154.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01061301.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01061302.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01061303.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01061304.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01061305.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01061306.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01061307.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01061601.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ01061602.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01061603.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01061604.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01061605.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01061606.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01061607.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ01061901.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ01061902.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01061903.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01061904.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01061905.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01062001.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01062002.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01062003.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01062004.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01062005.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01062006.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01062007.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01062008.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01062009.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01069001.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01069002.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01069003.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01069004.txt | 107 +++++++++++ Eawag/MSBNK-Eawag-EQ01069051.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01069052.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01069053.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01069451.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01069452.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01069453.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01069454.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01069455.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01069501.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01069502.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01069503.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01069504.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01069505.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01069506.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01069507.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01069551.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01069552.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01069553.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01070101.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01070102.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ01070103.txt | 116 ++++++++++++ Eawag/MSBNK-Eawag-EQ01070104.txt | 110 ++++++++++++ Eawag/MSBNK-Eawag-EQ01070105.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ01070106.txt | 90 ++++++++++ Eawag/MSBNK-Eawag-EQ01070107.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ01070108.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ01070109.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ01070151.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01070152.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ01070153.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ01070154.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01070155.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01070156.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01072101.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01072102.txt | 109 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072103.txt | 103 +++++++++++ Eawag/MSBNK-Eawag-EQ01072104.txt | 103 +++++++++++ Eawag/MSBNK-Eawag-EQ01072105.txt | 121 +++++++++++++ Eawag/MSBNK-Eawag-EQ01072106.txt | 107 +++++++++++ Eawag/MSBNK-Eawag-EQ01072107.txt | 115 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072151.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01072152.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01072153.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01072201.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01072202.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ01072203.txt | 96 ++++++++++ Eawag/MSBNK-Eawag-EQ01072204.txt | 110 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072205.txt | 114 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072206.txt | 110 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072207.txt | 116 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072401.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01072402.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01072403.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01072404.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01072405.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01072406.txt | 95 ++++++++++ Eawag/MSBNK-Eawag-EQ01072407.txt | 91 ++++++++++ Eawag/MSBNK-Eawag-EQ01072701.txt | 85 +++++++++ Eawag/MSBNK-Eawag-EQ01072702.txt | 109 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072703.txt | 113 ++++++++++++ Eawag/MSBNK-Eawag-EQ01072704.txt | 123 +++++++++++++ Eawag/MSBNK-Eawag-EQ01072705.txt | 133 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01072706.txt | 121 +++++++++++++ Eawag/MSBNK-Eawag-EQ01072751.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01072752.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01072753.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01072754.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01072755.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01072756.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01072801.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01072802.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01072803.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01072804.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01072805.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01072806.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01072807.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01072808.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01072809.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01073701.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01073702.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01073703.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ01073704.txt | 153 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01073705.txt | 179 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01073706.txt | 165 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01073707.txt | 121 +++++++++++++ Eawag/MSBNK-Eawag-EQ01073708.txt | 117 +++++++++++++ Eawag/MSBNK-Eawag-EQ01074401.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01074402.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01074403.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01074404.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01074405.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01074406.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01074407.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01074408.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01074409.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01074801.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01074802.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01074803.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01074804.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ01074805.txt | 94 ++++++++++ Eawag/MSBNK-Eawag-EQ01074806.txt | 136 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01074807.txt | 168 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01074808.txt | 182 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01074809.txt | 166 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01074901.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01074902.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01074903.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01074904.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01074905.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01074906.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01074907.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01075001.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01075002.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01075003.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01075004.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01075005.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01075006.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01075007.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01075008.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01075009.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01075101.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01075102.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01075103.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01075104.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ01075105.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ01075106.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01075107.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01075108.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01075109.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01075201.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01075202.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ01075203.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ01075204.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ01075205.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01075501.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ01075502.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ01075503.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01075504.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ01075601.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ01075602.txt | 45 +++++ Eawag/MSBNK-Eawag-EQ01075603.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01075604.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ01075605.txt | 111 ++++++++++++ Eawag/MSBNK-Eawag-EQ01076001.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01076002.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01076003.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01076004.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01076005.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01076401.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01076402.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01076403.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01076404.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01076405.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01076406.txt | 77 ++++++++ Eawag/MSBNK-Eawag-EQ01076407.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01076408.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01076409.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01076601.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01076602.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01076603.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01076604.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01076605.txt | 91 ++++++++++ Eawag/MSBNK-Eawag-EQ01076606.txt | 91 ++++++++++ Eawag/MSBNK-Eawag-EQ01076607.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01076608.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01076609.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01077101.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01077102.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01077103.txt | 80 +++++++++ Eawag/MSBNK-Eawag-EQ01077104.txt | 74 ++++++++ Eawag/MSBNK-Eawag-EQ01077105.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ01077106.txt | 94 ++++++++++ Eawag/MSBNK-Eawag-EQ01077107.txt | 92 ++++++++++ Eawag/MSBNK-Eawag-EQ01077108.txt | 90 ++++++++++ Eawag/MSBNK-Eawag-EQ01077109.txt | 92 ++++++++++ Eawag/MSBNK-Eawag-EQ01077301.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01077302.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01077303.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ01077304.txt | 89 ++++++++++ Eawag/MSBNK-Eawag-EQ01077305.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01077306.txt | 85 +++++++++ Eawag/MSBNK-Eawag-EQ01077307.txt | 85 +++++++++ Eawag/MSBNK-Eawag-EQ01077308.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ01077309.txt | 85 +++++++++ Eawag/MSBNK-Eawag-EQ01077801.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01077802.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01077803.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01077804.txt | 91 ++++++++++ Eawag/MSBNK-Eawag-EQ01077805.txt | 127 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01077806.txt | 129 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01077807.txt | 105 +++++++++++ Eawag/MSBNK-Eawag-EQ01077901.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01077902.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01077903.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01077904.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01077905.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01078001.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01078002.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01078003.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01078004.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01078005.txt | 70 ++++++++ Eawag/MSBNK-Eawag-EQ01078006.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ01078301.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01078302.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01078303.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01078304.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01078305.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01078306.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01080601.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01080602.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01080603.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01080604.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01080605.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01080606.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01080607.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01080608.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ01080609.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01081701.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01082401.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01082402.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01083201.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01083202.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01083203.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01083204.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01083205.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01083206.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01083207.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01083208.txt | 81 +++++++++ Eawag/MSBNK-Eawag-EQ01087201.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01087202.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01087203.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01087204.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01087205.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01087206.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01087207.txt | 66 +++++++ Eawag/MSBNK-Eawag-EQ01087208.txt | 78 +++++++++ Eawag/MSBNK-Eawag-EQ01089301.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01089302.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01089303.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ01089304.txt | 120 +++++++++++++ Eawag/MSBNK-Eawag-EQ01089501.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01089502.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01089503.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01089504.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01089505.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01094251.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01094252.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01094253.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01094254.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01094255.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01094256.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01094257.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01094258.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01094259.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01097201.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01097202.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01097203.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01097204.txt | 57 ++++++ Eawag/MSBNK-Eawag-EQ01097205.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01097206.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01097207.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01097208.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01097209.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01097401.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01097402.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01097403.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01097404.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01097405.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01097406.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01097407.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01097408.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01097409.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01098701.txt | 71 ++++++++ Eawag/MSBNK-Eawag-EQ01098702.txt | 129 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01098703.txt | 145 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01098704.txt | 143 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01098705.txt | 143 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01098706.txt | 131 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01098707.txt | 113 ++++++++++++ Eawag/MSBNK-Eawag-EQ01098708.txt | 89 ++++++++++ Eawag/MSBNK-Eawag-EQ01098709.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ01098801.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01098802.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01098803.txt | 69 ++++++++ Eawag/MSBNK-Eawag-EQ01098804.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01098805.txt | 79 +++++++++ Eawag/MSBNK-Eawag-EQ01098806.txt | 73 ++++++++ Eawag/MSBNK-Eawag-EQ01098807.txt | 85 +++++++++ Eawag/MSBNK-Eawag-EQ01098808.txt | 101 +++++++++++ Eawag/MSBNK-Eawag-EQ01098809.txt | 99 +++++++++++ Eawag/MSBNK-Eawag-EQ01099501.txt | 59 +++++++ Eawag/MSBNK-Eawag-EQ01099502.txt | 61 +++++++ Eawag/MSBNK-Eawag-EQ01099503.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01099504.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01099505.txt | 63 +++++++ Eawag/MSBNK-Eawag-EQ01099506.txt | 65 +++++++ Eawag/MSBNK-Eawag-EQ01099507.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01099551.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01099552.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01099553.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01099554.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01099555.txt | 51 ++++++ 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Eawag/MSBNK-Eawag-EQ01100209.txt | 88 ++++++++++ Eawag/MSBNK-Eawag-EQ01100251.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01100252.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01100253.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01100254.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01100255.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01100256.txt | 48 +++++ Eawag/MSBNK-Eawag-EQ01100257.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01100258.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01100259.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01100301.txt | 51 ++++++ Eawag/MSBNK-Eawag-EQ01100302.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01100303.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01100601.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01100602.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01100603.txt | 67 +++++++ Eawag/MSBNK-Eawag-EQ01100604.txt | 75 ++++++++ Eawag/MSBNK-Eawag-EQ01100605.txt | 83 +++++++++ Eawag/MSBNK-Eawag-EQ01100606.txt | 89 ++++++++++ Eawag/MSBNK-Eawag-EQ01100607.txt | 95 ++++++++++ Eawag/MSBNK-Eawag-EQ01100651.txt | 47 +++++ Eawag/MSBNK-Eawag-EQ01100652.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01100653.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01100654.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01100655.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01100656.txt | 55 ++++++ Eawag/MSBNK-Eawag-EQ01100657.txt | 53 ++++++ Eawag/MSBNK-Eawag-EQ01100901.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01100902.txt | 100 +++++++++++ Eawag/MSBNK-Eawag-EQ01100903.txt | 114 ++++++++++++ Eawag/MSBNK-Eawag-EQ01100904.txt | 94 ++++++++++ Eawag/MSBNK-Eawag-EQ01100905.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ01100906.txt | 100 +++++++++++ Eawag/MSBNK-Eawag-EQ01100907.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ01100951.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01100952.txt | 60 +++++++ Eawag/MSBNK-Eawag-EQ01100953.txt | 72 ++++++++ Eawag/MSBNK-Eawag-EQ01100954.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ01100955.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01100956.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01100957.txt | 62 +++++++ Eawag/MSBNK-Eawag-EQ01101001.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01101002.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01101003.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01101004.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01101005.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01101006.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01101007.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01101051.txt | 46 +++++ Eawag/MSBNK-Eawag-EQ01101052.txt | 50 ++++++ Eawag/MSBNK-Eawag-EQ01101053.txt | 76 ++++++++ Eawag/MSBNK-Eawag-EQ01101054.txt | 98 +++++++++++ Eawag/MSBNK-Eawag-EQ01101055.txt | 96 ++++++++++ Eawag/MSBNK-Eawag-EQ01101056.txt | 84 +++++++++ Eawag/MSBNK-Eawag-EQ01101057.txt | 64 +++++++ Eawag/MSBNK-Eawag-EQ01101101.txt | 54 ++++++ Eawag/MSBNK-Eawag-EQ01101102.txt | 52 ++++++ Eawag/MSBNK-Eawag-EQ01101103.txt | 56 ++++++ Eawag/MSBNK-Eawag-EQ01101104.txt | 58 ++++++ Eawag/MSBNK-Eawag-EQ01101105.txt | 68 +++++++ Eawag/MSBNK-Eawag-EQ01101106.txt | 82 +++++++++ Eawag/MSBNK-Eawag-EQ01101107.txt | 104 +++++++++++ Eawag/MSBNK-Eawag-EQ01101201.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01101202.txt | 63 +++++++ 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Eawag/MSBNK-Eawag-EQ01110603.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01110604.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01110605.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01110606.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01110607.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01110608.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01110609.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01111801.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01111802.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01111803.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01111804.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01111805.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01111806.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115501.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115502.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115503.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115504.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115505.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115506.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115507.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115508.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115509.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115601.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115602.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115603.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115604.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115605.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115606.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115607.txt create mode 100644 Eawag/MSBNK-Eawag-EQ01115608.txt diff --git a/Eawag/MSBNK-Eawag-EQ00002451.txt b/Eawag/MSBNK-Eawag-EQ00002451.txt new file mode 100644 index 0000000000..751ae4c27f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002451.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00002451 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-4613cff46674cc273075 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9186 Br- 1 78.9189 -4.15 + 273.8509 C7H2Br2NO- 1 273.8509 0.21 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9186 1914720 32 + 273.8509 59260504 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002452.txt b/Eawag/MSBNK-Eawag-EQ00002452.txt new file mode 100644 index 0000000000..4dffd988e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002452.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00002452 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-3090000000-89d2386f46609bc277dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.01 + 273.8509 C7H2Br2NO- 1 273.8509 0.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9189 18898014 375 + 273.8509 50239972 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002453.txt b/Eawag/MSBNK-Eawag-EQ00002453.txt new file mode 100644 index 0000000000..637f567b71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002453.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00002453 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9030000000-29b1b9a42783d22be718 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.2 + 273.851 C7H2Br2NO- 1 273.8509 0.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9189 52767608 999 + 273.851 18567914 351 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002454.txt b/Eawag/MSBNK-Eawag-EQ00002454.txt new file mode 100644 index 0000000000..a00e7dba18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002454.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00002454 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-96fd5275fcfe581f7890 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.2 + 273.8509 C7H2Br2NO- 1 273.8509 0.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9189 56695440 999 + 273.8509 3219984 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002455.txt b/Eawag/MSBNK-Eawag-EQ00002455.txt new file mode 100644 index 0000000000..e554e825fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002455.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00002455 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 59794348 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002456.txt b/Eawag/MSBNK-Eawag-EQ00002456.txt new file mode 100644 index 0000000000..6fe8c98056 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002456.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00002456 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 56261264 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002457.txt b/Eawag/MSBNK-Eawag-EQ00002457.txt new file mode 100644 index 0000000000..5f1434bf4e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002457.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00002457 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 62992876 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002458.txt b/Eawag/MSBNK-Eawag-EQ00002458.txt new file mode 100644 index 0000000000..c04b3cbc72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002458.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00002458 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 53366900 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00002459.txt b/Eawag/MSBNK-Eawag-EQ00002459.txt new file mode 100644 index 0000000000..7ad59b2e74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00002459.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00002459 +RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 24 +CH$NAME: Bromoxynil +CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Br2NO +CH$EXACT_MASS: 274.8581379 +CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N +CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +CH$LINK: CAS 1689-84-5 +CH$LINK: CHEBI 17192 +CH$LINK: KEGG C04178 +CH$LINK: PUBCHEM CID:15531 +CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14775 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min +MS$FOCUSED_ION: BASE_PEAK 275.8488 +MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 53151240 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008401.txt b/Eawag/MSBNK-Eawag-EQ00008401.txt new file mode 100644 index 0000000000..4fe4d6630e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008401.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00008401 +RECORD_TITLE: Dichlobenil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 84 +CH$NAME: Dichlobenil +CH$NAME: 2,6-dichlorobenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Cl2N +CH$EXACT_MASS: 170.9642545 +CH$SMILES: ClC1=CC=CC(Cl)=C1C#N +CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +CH$LINK: CAS 119-75-5 +CH$LINK: CHEBI 943 +CH$LINK: KEGG C11040 +CH$LINK: PUBCHEM CID:3031 +CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2923 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.517 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5374401.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-20f707db9c0e3328e165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.9716 C7H4Cl2N+ 1 171.9715 0.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.9716 534347.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008402.txt b/Eawag/MSBNK-Eawag-EQ00008402.txt new file mode 100644 index 0000000000..4dc143bb0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008402.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00008402 +RECORD_TITLE: Dichlobenil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 84 +CH$NAME: Dichlobenil +CH$NAME: 2,6-dichlorobenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Cl2N +CH$EXACT_MASS: 170.9642545 +CH$SMILES: ClC1=CC=CC(Cl)=C1C#N +CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +CH$LINK: CAS 119-75-5 +CH$LINK: CHEBI 943 +CH$LINK: KEGG C11040 +CH$LINK: PUBCHEM CID:3031 +CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2923 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.517 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5374401.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-20f707db9c0e3328e165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.9716 C7H4Cl2N+ 1 171.9715 0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.9716 532179.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008403.txt b/Eawag/MSBNK-Eawag-EQ00008403.txt new file mode 100644 index 0000000000..591bd75ec6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008403.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00008403 +RECORD_TITLE: Dichlobenil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 84 +CH$NAME: Dichlobenil +CH$NAME: 2,6-dichlorobenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Cl2N +CH$EXACT_MASS: 170.9642545 +CH$SMILES: ClC1=CC=CC(Cl)=C1C#N +CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +CH$LINK: CAS 119-75-5 +CH$LINK: CHEBI 943 +CH$LINK: KEGG C11040 +CH$LINK: PUBCHEM CID:3031 +CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2923 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.517 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5374401.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-20f707db9c0e3328e165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.9716 C7H4Cl2N+ 1 171.9715 0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.9716 376096.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008404.txt b/Eawag/MSBNK-Eawag-EQ00008404.txt new file mode 100644 index 0000000000..9fe9286952 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008404.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00008404 +RECORD_TITLE: Dichlobenil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 84 +CH$NAME: Dichlobenil +CH$NAME: 2,6-dichlorobenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Cl2N +CH$EXACT_MASS: 170.9642545 +CH$SMILES: ClC1=CC=CC(Cl)=C1C#N +CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +CH$LINK: CAS 119-75-5 +CH$LINK: CHEBI 943 +CH$LINK: KEGG C11040 +CH$LINK: PUBCHEM CID:3031 +CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2923 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.517 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5374401.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-4f56a5d9a1135e79504a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.0182 C5H2N+ 1 76.0182 0.81 + 100.0182 C7H2N+ 1 100.0182 0.52 + 135.995 C7H3ClN+ 1 135.9949 0.76 + 171.9716 C7H4Cl2N+ 1 171.9715 0.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 76.0182 7760.4 47 + 100.0182 33714.5 206 + 135.995 31575.6 193 + 171.9716 162889.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008405.txt b/Eawag/MSBNK-Eawag-EQ00008405.txt new file mode 100644 index 0000000000..5e5dc00578 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008405.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00008405 +RECORD_TITLE: Dichlobenil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 84 +CH$NAME: Dichlobenil +CH$NAME: 2,6-dichlorobenzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H3Cl2N +CH$EXACT_MASS: 170.9642545 +CH$SMILES: ClC1=CC=CC(Cl)=C1C#N +CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +CH$LINK: CAS 119-75-5 +CH$LINK: CHEBI 943 +CH$LINK: KEGG C11040 +CH$LINK: PUBCHEM CID:3031 +CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2923 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.517 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5374401.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-83523487c3256947ba19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0182 C7H2N+ 1 100.0182 0.37 + 135.995 C7H3ClN+ 1 135.9949 0.76 + 171.9716 C7H4Cl2N+ 1 171.9715 0.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 100.0182 142468.9 999 + 135.995 50696.4 355 + 171.9716 39949.5 280 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008601.txt b/Eawag/MSBNK-Eawag-EQ00008601.txt new file mode 100644 index 0000000000..10662dff24 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008601.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00008601 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-2090000000-5429c5850c52bbd996a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.05 + 125.0151 C7H6Cl+ 1 125.0153 -0.88 + 292.121 C15H19ClN3O+ 1 292.1211 -0.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 50832152 316 + 125.0151 4918478.5 30 + 292.121 160654192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008602.txt b/Eawag/MSBNK-Eawag-EQ00008602.txt new file mode 100644 index 0000000000..aec6d989a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008602.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00008602 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9110000000-c8020da8b1f658e4d2a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 -0.16 + 125.0153 C7H6Cl+ 1 125.0153 -0.02 + 292.121 C15H19ClN3O+ 1 292.1211 -0.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 174819952 999 + 125.0153 31251616 178 + 292.121 22110644 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008603.txt b/Eawag/MSBNK-Eawag-EQ00008603.txt new file mode 100644 index 0000000000..260be2d84f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008603.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00008603 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9300000000-c5aba9a1c8dd62c6998c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 -0.16 + 125.0153 C7H6Cl+ 1 125.0153 0.1 + 138.9946 C7H4ClO+ 1 138.9945 0.51 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 161899232 999 + 125.0153 54689944 337 + 138.9946 2652297 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008604.txt b/Eawag/MSBNK-Eawag-EQ00008604.txt new file mode 100644 index 0000000000..fc505279aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008604.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00008604 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9400000000-f83c38ec0d63b8997c60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 125.0153 C7H6Cl+ 1 125.0153 0.4 + 138.9947 C7H4ClO+ 1 138.9945 1.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 145240240 999 + 125.0153 64210452 441 + 138.9947 2605694 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008605.txt b/Eawag/MSBNK-Eawag-EQ00008605.txt new file mode 100644 index 0000000000..405abf92fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008605.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00008605 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9400000000-1b22b2379341467467ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 89.0386 C7H5+ 1 89.0386 -0.19 + 98.9995 C5H4Cl+ 1 98.9996 -0.87 + 125.0153 C7H6Cl+ 1 125.0153 0.46 + 138.9946 C7H4ClO+ 1 138.9945 0.62 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.04 135629472 999 + 89.0386 4151766.8 30 + 98.9995 1435518.4 10 + 125.0153 72491424 533 + 138.9946 1693560.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008606.txt b/Eawag/MSBNK-Eawag-EQ00008606.txt new file mode 100644 index 0000000000..695601a62c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008606.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00008606 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9400000000-31f84269f67ef1c6931b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 -0.05 + 89.0386 C7H5+ 1 89.0386 0.07 + 98.9996 C5H4Cl+ 1 98.9996 0.13 + 125.0153 C7H6Cl+ 1 125.0153 0.16 + 139.0059 C6H4ClN2+ 2 139.0058 0.93 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.04 103791440 999 + 89.0386 9452319 90 + 98.9996 4322508.5 41 + 125.0153 54499388 524 + 139.0059 1287267.1 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008607.txt b/Eawag/MSBNK-Eawag-EQ00008607.txt new file mode 100644 index 0000000000..08e803fdfe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008607.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00008607 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-ea64af9dae0f4c65d671 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.05 + 65.0386 C5H5+ 1 65.0386 0.46 + 70.04 C2H4N3+ 1 70.04 0.05 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 75.0229 C6H3+ 1 75.0229 -0.38 + 89.0386 C7H5+ 1 89.0386 -0.02 + 90.0464 C7H6+ 1 90.0464 0.52 + 98.9996 C5H4Cl+ 1 98.9996 0.05 + 125.0153 C7H6Cl+ 1 125.0153 0.4 + 129.0101 C6H6ClO+ 1 129.0102 -0.69 + 139.0056 C6H4ClN2+ 2 139.0058 -0.82 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0229 5329047.5 57 + 65.0386 1733945.6 18 + 70.04 92670872 999 + 72.9839 2279121.8 24 + 75.0229 3088542.8 33 + 89.0386 25745840 277 + 90.0464 9522723 102 + 98.9996 14647122 157 + 125.0153 30365234 327 + 129.0101 1069818.2 11 + 139.0056 1297882.6 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008608.txt b/Eawag/MSBNK-Eawag-EQ00008608.txt new file mode 100644 index 0000000000..21bf592728 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008608.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00008608 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-a775daaefa30282f679c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.3 + 63.0229 C5H3+ 1 63.0229 0.13 + 64.0308 C5H4+ 1 64.0308 0.28 + 65.0386 C5H5+ 1 65.0386 0.69 + 70.04 C2H4N3+ 1 70.04 0.05 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.0151 C6H2+ 1 74.0151 0.52 + 74.9996 C3H4Cl+ 1 74.9996 0.11 + 75.0229 C6H3+ 1 75.0229 -0.28 + 89.0386 C7H5+ 1 89.0386 -0.02 + 90.0464 C7H6+ 1 90.0464 0.52 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 125.0153 C7H6Cl+ 1 125.0153 0.28 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 62.0151 1420942.6 29 + 63.0229 10306148 212 + 64.0308 618195.6 12 + 65.0386 1601267.9 32 + 70.04 48504128 999 + 72.984 6865381.5 141 + 74.0151 1224223.1 25 + 74.9996 1172224.9 24 + 75.0229 4237739.5 87 + 89.0386 24112448 496 + 90.0464 6988650 143 + 98.9996 12127402 249 + 125.0153 6745249.5 138 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008609.txt b/Eawag/MSBNK-Eawag-EQ00008609.txt new file mode 100644 index 0000000000..946b8866a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008609.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00008609 +RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 86 +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.1138399 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min +MS$FOCUSED_ION: BASE_PEAK 292.1212 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dr-9000000000-608c1dc22a2ddbe630a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.67 + 63.0229 C5H3+ 1 63.0229 0.07 + 64.0309 C5H4+ 1 64.0308 1.82 + 65.0386 C5H5+ 1 65.0386 0.1 + 70.04 C2H4N3+ 1 70.04 0.16 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.0151 C6H2+ 1 74.0151 0 + 74.9996 C3H4Cl+ 1 74.9996 0.21 + 75.0229 C6H3+ 1 75.0229 -0.28 + 89.0386 C7H5+ 1 89.0386 0.16 + 90.0464 C7H6+ 1 90.0464 0.35 + 98.9996 C5H4Cl+ 1 98.9996 -0.02 + 125.0152 C7H6Cl+ 1 125.0153 -0.15 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 62.0151 2675863.2 121 + 63.0229 13373602 606 + 64.0309 850697.4 38 + 65.0386 1123304 50 + 70.04 22036690 999 + 72.984 8860645 401 + 74.0151 2762286.5 125 + 74.9996 920551.9 41 + 75.0229 4136043.5 187 + 89.0386 17615052 798 + 90.0464 3258096.8 147 + 98.9996 5814685.5 263 + 125.0152 916526.4 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008801.txt b/Eawag/MSBNK-Eawag-EQ00008801.txt new file mode 100644 index 0000000000..1378a70c81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008801.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00008801 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-ce40e57582ed21f59e64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.0429 C10H9ClN3O+ 1 222.0429 -0.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 222.0429 250148016 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008802.txt b/Eawag/MSBNK-Eawag-EQ00008802.txt new file mode 100644 index 0000000000..8990152c32 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008802.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00008802 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-21603b8223f818718911 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0495 C7H6N+ 1 104.0495 0.55 + 222.0428 C10H9ClN3O+ 1 222.0429 -0.18 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 104.0495 3745600.8 13 + 222.0428 281279392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008803.txt b/Eawag/MSBNK-Eawag-EQ00008803.txt new file mode 100644 index 0000000000..58cbf3d3a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008803.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00008803 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1290000000-452b6a8328da8abbdace +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 1 92.0495 0.12 + 94.0652 C6H8N+ 1 94.0651 0.45 + 95.0492 C6H7O+ 1 95.0491 0.55 + 104.0495 C7H6N+ 1 104.0495 0.26 + 128.985 C4H2ClN2O+ 1 128.985 -0.18 + 146.0115 C4H5ClN3O+ 1 146.0116 -0.45 + 186.0664 C10H8N3O+ 1 186.0662 1.12 + 193.0287 C10H8ClNO+ 1 193.0289 -0.77 + 222.0429 C10H9ClN3O+ 1 222.0429 0.03 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 92.0495 18680252 107 + 94.0652 6942010.5 39 + 95.0492 2944702.8 16 + 104.0495 37930116 217 + 128.985 5761516 33 + 146.0115 3460173.5 19 + 186.0664 2870471.8 16 + 193.0287 2847945.2 16 + 222.0429 174247632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008804.txt b/Eawag/MSBNK-Eawag-EQ00008804.txt new file mode 100644 index 0000000000..273a6865a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008804.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ00008804 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fdo-9840000000-ca0f7f499160841b88c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.04 + 53.0386 C4H5+ 1 53.0386 0.39 + 55.0291 C2H3N2+ 1 55.0291 0.21 + 63.9948 CH3ClN+ 1 63.9949 -0.3 + 65.0386 C5H5+ 1 65.0386 0.34 + 67.029 C3H3N2+ 1 67.0291 -0.92 + 75.9949 C2H3ClN+ 1 75.9949 0 + 77.0385 C6H5+ 1 77.0386 -1.39 + 83.0239 C3H3N2O+ 1 83.024 -0.58 + 87.9948 C3H3ClN+ 2 87.9949 -0.9 + 92.0495 C6H6N+ 1 92.0495 0.12 + 93.0573 C6H7N+ 1 93.0573 0.08 + 94.0651 C6H8N+ 1 94.0651 0.2 + 95.0492 C6H7O+ 1 95.0491 0.23 + 100.9901 C3H2ClN2+ 1 100.9901 0.28 + 101.9739 C3HClNO+ 1 101.9741 -2.16 + 104.0495 C7H6N+ 1 104.0495 0.04 + 105.0448 C6H5N2+ 1 105.0447 0.77 + 119.0604 C7H7N2+ 1 119.0604 0.01 + 128.985 C4H2ClN2O+ 1 128.985 -0.18 + 130.0652 C9H8N+ 1 130.0651 0.64 + 132.0444 C8H6NO+ 2 132.0444 -0.19 + 142.0525 C9H6N2+ 1 142.0525 -0.58 + 146.0116 C4H5ClN3O+ 1 146.0116 0.07 + 149.0152 C9H6Cl+ 1 149.0153 -0.51 + 150.011 C8H5ClN+ 1 150.0105 3.3 + 158.0601 C10H8NO+ 1 158.06 0.41 + 159.0554 C9H7N2O+ 1 159.0553 0.93 + 186.0663 C10H8N3O+ 1 186.0662 0.38 + 193.0291 C10H8ClNO+ 1 193.0289 0.82 + 222.0429 C10H9ClN3O+ 1 222.0429 -0.04 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.023 796360.8 14 + 53.0386 4238882 75 + 55.0291 3290430.5 58 + 63.9948 1482968.5 26 + 65.0386 11313423 200 + 67.029 638268.4 11 + 75.9949 1565288.1 27 + 77.0385 3458942.5 61 + 83.0239 2205440.5 39 + 87.9948 2461343 43 + 92.0495 48871688 865 + 93.0573 2634429.2 46 + 94.0651 13266365 234 + 95.0492 15596778 276 + 100.9901 3711339.5 65 + 101.9739 931720.7 16 + 104.0495 56432992 999 + 105.0448 3821747.2 67 + 119.0604 1300587.8 23 + 128.985 12690192 224 + 130.0652 1521055.5 26 + 132.0444 1294922 22 + 142.0525 802137.2 14 + 146.0116 8768016 155 + 149.0152 1078251.2 19 + 150.011 1014032.9 17 + 158.0601 582455 10 + 159.0554 1528499.1 27 + 186.0663 1964953.4 34 + 193.0291 5351322.5 94 + 222.0429 53084572 939 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008805.txt b/Eawag/MSBNK-Eawag-EQ00008805.txt new file mode 100644 index 0000000000..2c414a1688 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008805.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ00008805 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fr7-9400000000-1d3cb6801691c3caa772 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.56 + 51.023 C4H3+ 1 51.0229 0.67 + 53.0386 C4H5+ 1 53.0386 0.32 + 55.0291 C2H3N2+ 1 55.0291 0.07 + 63.9948 CH3ClN+ 1 63.9949 -0.24 + 65.0386 C5H5+ 1 65.0386 0.22 + 66.0213 C3H2N2+ 1 66.0212 0.84 + 67.0291 C3H3N2+ 1 67.0291 0.45 + 73.9792 C2HClN+ 1 73.9792 -0.28 + 75.9948 C2H3ClN+ 1 75.9949 -0.2 + 77.0385 C6H5+ 1 77.0386 -0.4 + 81.0336 C5H5O+ 2 81.0335 1.05 + 83.024 C3H3N2O+ 1 83.024 0.34 + 87.9949 C3H3ClN+ 1 87.9949 0.66 + 92.0495 C6H6N+ 1 92.0495 0.12 + 93.0573 C6H7N+ 1 93.0573 -0.01 + 94.0651 C6H8N+ 1 94.0651 0.2 + 95.0492 C6H7O+ 1 95.0491 0.15 + 100.9901 C3H2ClN2+ 1 100.9901 0.36 + 101.974 C3HClNO+ 1 101.9741 -0.74 + 103.0541 C8H7+ 1 103.0542 -0.78 + 104.0495 C7H6N+ 1 104.0495 0.11 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 116.9977 C4H4ClNO+ 1 116.9976 0.69 + 119.0606 C7H7N2+ 1 119.0604 1.74 + 128.985 C4H2ClN2O+ 1 128.985 0.06 + 130.0652 C9H8N+ 1 130.0651 0.52 + 131.0604 C8H7N2+ 1 131.0604 0.09 + 132.0444 C8H6NO+ 2 132.0444 0.15 + 142.0526 C9H6N2+ 1 142.0525 0.61 + 146.0117 C4H5ClN3O+ 1 146.0116 0.59 + 149.0153 C9H6Cl+ 1 149.0153 0.01 + 150.0108 C8H5ClN+ 1 150.0105 1.88 + 158.0597 C10H8NO+ 1 158.06 -2.1 + 159.0553 C9H7N2O+ 1 159.0553 0.16 + 186.0659 C10H8N3O+ 1 186.0662 -1.34 + 193.029 C10H8ClNO+ 1 193.0289 0.58 + 222.0428 C10H9ClN3O+ 1 222.0429 -0.18 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 50.0152 730412 17 + 51.023 2236147.8 52 + 53.0386 7070541 164 + 55.0291 4308817.5 100 + 63.9948 2111131 49 + 65.0386 30378100 707 + 66.0213 1255445.1 29 + 67.0291 808787.9 18 + 73.9792 824430.8 19 + 75.9948 1732710.6 40 + 77.0385 5809752.5 135 + 81.0336 543092.6 12 + 83.024 1282827.4 29 + 87.9949 4704112.5 109 + 92.0495 42893868 999 + 93.0573 4532609.5 105 + 94.0651 8873524 206 + 95.0492 23787754 554 + 100.9901 6908985.5 160 + 101.974 1194912.5 27 + 103.0541 605422.6 14 + 104.0495 30299806 705 + 105.0448 6754764.5 157 + 116.9977 776406.4 18 + 119.0606 1069613.5 24 + 128.985 8987772 209 + 130.0652 2704265.5 62 + 131.0604 1057474.6 24 + 132.0444 1451911.5 33 + 142.0526 584324.2 13 + 146.0117 9641168 224 + 149.0153 1020799.1 23 + 150.0108 1899285 44 + 158.0597 657516.5 15 + 159.0553 682849.2 15 + 186.0659 630181.4 14 + 193.029 2632227.8 61 + 222.0428 7076536 164 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008806.txt b/Eawag/MSBNK-Eawag-EQ00008806.txt new file mode 100644 index 0000000000..6f26f716f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008806.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ00008806 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gbd-9300000000-2d0a81cf675fd4c2a2c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.0229 C4H3+ 1 51.0229 0.37 + 52.0182 C3H2N+ 1 52.0182 0.32 + 53.0386 C4H5+ 1 53.0386 0.25 + 55.0291 C2H3N2+ 1 55.0291 0.07 + 63.9949 CH3ClN+ 1 63.9949 0.83 + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0213 C3H2N2+ 1 66.0212 0.27 + 66.0463 C5H6+ 1 66.0464 -2.12 + 67.0291 C3H3N2+ 1 67.0291 -0.12 + 73.979 C2HClN+ 1 73.9792 -2.14 + 74.9869 C2H2ClN+ 1 74.987 -1.28 + 75.9948 C2H3ClN+ 1 75.9949 -0.5 + 77.0385 C6H5+ 1 77.0386 -0.99 + 81.0334 C5H5O+ 1 81.0335 -1.49 + 87.9949 C3H3ClN+ 1 87.9949 -0.03 + 92.0495 C6H6N+ 1 92.0495 -0.05 + 93.0573 C6H7N+ 1 93.0573 0.08 + 94.0651 C6H8N+ 1 94.0651 -0.2 + 95.0491 C6H7O+ 1 95.0491 -0.18 + 100.9901 C3H2ClN2+ 1 100.9901 0.05 + 101.9742 C3HClNO+ 1 101.9741 0.46 + 104.0495 C7H6N+ 1 104.0495 -0.03 + 105.0447 C6H5N2+ 1 105.0447 -0.1 + 114.0338 C8H4N+ 1 114.0338 0.1 + 116.9976 C4H4ClNO+ 1 116.9976 -0.29 + 119.0602 C7H7N2+ 1 119.0604 -1.4 + 122.9996 C7H4Cl+ 1 122.9996 0.28 + 128.985 C4H2ClN2O+ 1 128.985 -0.41 + 130.0651 C9H8N+ 1 130.0651 0.05 + 131.0602 C8H7N2+ 1 131.0604 -1.42 + 132.0444 C8H6NO+ 2 132.0444 0.04 + 146.0116 C4H5ClN3O+ 1 146.0116 0.07 + 149.0156 C9H6Cl+ 1 149.0153 2.16 + 150.0106 C8H5ClN+ 1 150.0105 0.76 + 193.0286 C10H8ClNO+ 1 193.0289 -1.48 + 222.0428 C10H9ClN3O+ 1 222.0429 -0.38 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0151 1998751.2 44 + 51.0229 4254138.5 93 + 52.0182 553241.6 12 + 53.0386 8585651 189 + 55.0291 4953108 109 + 63.9949 2521034.5 55 + 65.0386 45316576 999 + 66.0213 3383408.5 74 + 66.0463 485069.1 10 + 67.0291 634958.7 13 + 73.979 1747816.9 38 + 74.9869 492609.8 10 + 75.9948 1910926.9 42 + 77.0385 9284626 204 + 81.0334 893319.5 19 + 87.9949 7362724 162 + 92.0495 28297326 623 + 93.0573 6097895.5 134 + 94.0651 5141298 113 + 95.0491 30210600 665 + 100.9901 9359604 206 + 101.9742 834257.6 18 + 104.0495 14026946 309 + 105.0447 8676718 191 + 114.0338 485448.8 10 + 116.9976 1226071.4 27 + 119.0602 610086.1 13 + 122.9996 580638.7 12 + 128.985 4409315.5 97 + 130.0651 3007114.8 66 + 131.0602 1025801.9 22 + 132.0444 1489946.8 32 + 146.0116 7447974 164 + 149.0156 638869.9 14 + 150.0106 1340054.5 29 + 193.0286 949408.6 20 + 222.0428 625677.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008807.txt b/Eawag/MSBNK-Eawag-EQ00008807.txt new file mode 100644 index 0000000000..64b1194ee9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008807.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ00008807 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-9100000000-b7960808c790d202b43b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.023 C4H3+ 1 51.0229 0.82 + 52.0182 C3H2N+ 1 52.0182 0.46 + 53.0261 C3H3N+ 1 53.026 1.59 + 53.0386 C4H5+ 1 53.0386 0.46 + 54.0339 C3H4N+ 1 54.0338 0.58 + 55.0179 C3H3O+ 1 55.0178 1.03 + 55.0291 C2H3N2+ 1 55.0291 0.28 + 62.9633 CClO+ 1 62.9632 1.63 + 63.9948 CH3ClN+ 1 63.9949 -0.06 + 65.0386 C5H5+ 1 65.0386 0.34 + 66.0213 C3H2N2+ 1 66.0212 0.15 + 66.0464 C5H6+ 1 66.0464 0.65 + 67.0291 C3H3N2+ 1 67.0291 0.45 + 73.9792 C2HClN+ 1 73.9792 -0.08 + 74.9869 C2H2ClN+ 1 74.987 -1.28 + 75.9948 C2H3ClN+ 1 75.9949 -0.91 + 77.0386 C6H5+ 1 77.0386 -0.1 + 81.0336 C5H5O+ 1 81.0335 0.96 + 87.9949 C3H3ClN+ 1 87.9949 0.49 + 89.0384 C7H5+ 1 89.0386 -1.56 + 92.0495 C6H6N+ 1 92.0495 -0.05 + 93.0573 C6H7N+ 1 93.0573 0.32 + 94.0653 C6H8N+ 1 94.0651 1.74 + 95.0492 C6H7O+ 1 95.0491 0.31 + 100.9902 C3H2ClN2+ 1 100.9901 0.58 + 101.9741 C3HClNO+ 1 101.9741 0.16 + 103.0542 C8H7+ 1 103.0542 -0.48 + 104.0495 C7H6N+ 1 104.0495 0.41 + 105.0448 C6H5N2+ 1 105.0447 0.85 + 114.0337 C8H4N+ 1 114.0338 -0.9 + 116.9977 C4H4ClNO+ 1 116.9976 1.14 + 122.9995 C7H4Cl+ 1 122.9996 -0.65 + 128.9852 C4H2ClN2O+ 1 128.985 1.6 + 130.0652 C9H8N+ 1 130.0651 0.76 + 131.0605 C8H7N2+ 1 131.0604 0.91 + 146.0118 C4H5ClN3O+ 1 146.0116 1.64 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0151 5052610 107 + 51.023 16573670 353 + 52.0182 1948147.5 41 + 53.0261 557781.4 11 + 53.0386 8183536.5 174 + 54.0339 795098.4 16 + 55.0179 497570.8 10 + 55.0291 4182917 89 + 62.9633 585585.3 12 + 63.9948 2492129.5 53 + 65.0386 46901300 999 + 66.0213 10165112 216 + 66.0464 1566255.8 33 + 67.0291 564475.2 12 + 73.9792 2927791.5 62 + 74.9869 903978.8 19 + 75.9948 1299380.9 27 + 77.0386 9508852 202 + 81.0336 694454.5 14 + 87.9949 8858999 188 + 89.0384 762827.4 16 + 92.0495 7116935 151 + 93.0573 5057838.5 107 + 94.0653 1272262.9 27 + 95.0492 26099216 555 + 100.9902 5221275 111 + 101.9741 556035.6 11 + 103.0542 1452610.1 30 + 104.0495 2787640.5 59 + 105.0448 7383380 157 + 114.0337 508817.5 10 + 116.9977 1370762.5 29 + 122.9995 1340559.4 28 + 128.9852 524620.1 11 + 130.0652 1343732.5 28 + 131.0605 561558.2 11 + 146.0118 1871241.1 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008808.txt b/Eawag/MSBNK-Eawag-EQ00008808.txt new file mode 100644 index 0000000000..9cc74786e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008808.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ00008808 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-9000000000-3e29abcc664ffa909705 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.8 + 51.023 C4H3+ 1 51.0229 0.74 + 52.0182 C3H2N+ 1 52.0182 0.68 + 53.0022 C3HO+ 1 53.0022 0.98 + 53.026 C3H3N+ 1 53.026 0.23 + 53.0386 C4H5+ 1 53.0386 0.97 + 54.0339 C3H4N+ 1 54.0338 0.58 + 55.0291 C2H3N2+ 1 55.0291 1.18 + 60.9839 C2H2Cl+ 1 60.984 -1.1 + 62.9634 CClO+ 1 62.9632 3.08 + 63.0229 C5H3+ 1 63.0229 -0.48 + 63.995 CH3ClN+ 1 63.9949 2.03 + 65.0386 C5H5+ 1 65.0386 0.34 + 66.0213 C3H2N2+ 1 66.0212 0.27 + 66.0464 C5H6+ 1 66.0464 0.42 + 67.0291 C3H3N2+ 1 67.0291 0.11 + 68.0131 C3H2NO+ 1 68.0131 0.6 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 73.9792 C2HClN+ 1 73.9792 -0.18 + 74.987 C2H2ClN+ 1 74.987 -0.67 + 75.0229 C6H3+ 1 75.0229 0.03 + 75.9948 C2H3ClN+ 1 75.9949 -0.7 + 77.0386 C6H5+ 1 77.0386 -0.3 + 81.0333 C5H5O+ 1 81.0335 -2.43 + 87.9949 C3H3ClN+ 1 87.9949 0.32 + 89.0386 C7H5+ 1 89.0386 0.33 + 92.0496 C6H6N+ 1 92.0495 1.19 + 93.0574 C6H7N+ 1 93.0573 1.06 + 95.0492 C6H7O+ 1 95.0491 0.47 + 100.9902 C3H2ClN2+ 1 100.9901 1.41 + 103.0544 C8H7+ 1 103.0542 1.22 + 104.0492 C7H6N+ 1 104.0495 -2.75 + 105.0448 C6H5N2+ 1 105.0447 0.41 + 114.0338 C8H4N+ 1 114.0338 -0.24 + 116.9975 C4H4ClNO+ 1 116.9976 -0.94 + 122.9995 C7H4Cl+ 1 122.9996 -0.53 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 50.0151 7820062.5 341 + 51.023 22648678 988 + 52.0182 3098209.2 135 + 53.0022 313692.6 13 + 53.026 622552.1 27 + 53.0386 3528727 154 + 54.0339 618291.4 26 + 55.0291 2195913.8 95 + 60.9839 291732.9 12 + 62.9634 261821.5 11 + 63.0229 667700.2 29 + 63.995 1349372 58 + 65.0386 22885146 999 + 66.0213 10396743 453 + 66.0464 1663304.1 72 + 67.0291 292613.8 12 + 68.0131 341564.2 14 + 72.9839 497067.5 21 + 73.9792 2304798.5 100 + 74.987 845455.2 36 + 75.0229 310585 13 + 75.9948 824810.5 36 + 77.0386 5762775.5 251 + 81.0333 345743.4 15 + 87.9949 5182113 226 + 89.0386 393246.2 17 + 92.0496 1506305.9 65 + 93.0574 2509218.8 109 + 95.0492 11208167 489 + 100.9902 1493102.2 65 + 103.0544 545304.8 23 + 104.0492 827885.9 36 + 105.0448 3657415.2 159 + 114.0338 389998.5 17 + 116.9975 510754.9 22 + 122.9995 463719.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008809.txt b/Eawag/MSBNK-Eawag-EQ00008809.txt new file mode 100644 index 0000000000..982f8e5f5e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008809.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ00008809 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.559 min +MS$FOCUSED_ION: BASE_PEAK 222.043 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9000000000-9b3f29e0959b21d5cec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.0229 C4H3+ 1 51.0229 0.44 + 52.0182 C3H2N+ 1 52.0182 0.1 + 53.0022 C3HO+ 1 53.0022 -0.32 + 53.026 C3H3N+ 1 53.026 -0.49 + 53.0386 C4H5+ 1 53.0386 0.25 + 54.0339 C3H4N+ 1 54.0338 1.21 + 55.0291 C2H3N2+ 1 55.0291 0.49 + 60.9841 C2H2Cl+ 1 60.984 1.71 + 62.9632 CClO+ 1 62.9632 -0.61 + 63.023 C5H3+ 1 63.0229 0.98 + 63.9948 CH3ClN+ 1 63.9949 -1.13 + 65.0386 C5H5+ 1 65.0386 0.1 + 66.0213 C3H2N2+ 1 66.0212 0.27 + 66.0464 C5H6+ 1 66.0464 0.53 + 72.984 C3H2Cl+ 1 72.984 1.13 + 73.9792 C2HClN+ 1 73.9792 0.03 + 74.987 C2H2ClN+ 1 74.987 0.15 + 75.0228 C6H3+ 1 75.0229 -1.5 + 75.9949 C2H3ClN+ 1 75.9949 0 + 77.0385 C6H5+ 1 77.0386 -0.7 + 87.9948 C3H3ClN+ 1 87.9949 -0.12 + 89.0386 C7H5+ 1 89.0386 0.24 + 92.0496 C6H6N+ 1 92.0495 1.36 + 93.0574 C6H7N+ 1 93.0573 0.65 + 95.0492 C6H7O+ 1 95.0491 0.15 + 105.0448 C6H5N2+ 1 105.0447 1.06 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 50.0151 13022547 490 + 51.0229 26532760 999 + 52.0182 3794423.5 142 + 53.0022 592634.6 22 + 53.026 857025.5 32 + 53.0386 1773827.8 66 + 54.0339 491032.9 18 + 55.0291 1281080.4 48 + 60.9841 317713.3 11 + 62.9632 303900.1 11 + 63.023 954238.2 35 + 63.9948 1175618.1 44 + 65.0386 11058982 416 + 66.0213 8985334 338 + 66.0464 1329599.5 50 + 72.984 552163.7 20 + 73.9792 1372495.6 51 + 74.987 875935.8 32 + 75.0228 512592.7 19 + 75.9949 536491.8 20 + 77.0385 3693990.8 139 + 87.9948 2965790.5 111 + 89.0386 592119.6 22 + 92.0496 661241.8 24 + 93.0574 997165.2 37 + 95.0492 5348965 201 + 105.0448 1530460.6 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008851.txt b/Eawag/MSBNK-Eawag-EQ00008851.txt new file mode 100644 index 0000000000..7d828ac59f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008851.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00008851 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-a7af2cabeaadc485642d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.9803 C2HClN- 1 73.9803 -0.04 + 74.9642 C2ClO- 1 74.9643 -1.89 + 100.9674 C3ClNO- 1 100.9674 0.17 + 100.9913 C3H2ClN2- 1 100.9912 0.86 + 220.0283 C10H7ClN3O- 1 220.0283 0.07 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 73.9803 1058427.4 17 + 74.9642 601366.2 10 + 100.9674 802996.1 13 + 100.9913 669969 11 + 220.0283 59369420 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008852.txt b/Eawag/MSBNK-Eawag-EQ00008852.txt new file mode 100644 index 0000000000..9793179f1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008852.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00008852 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1190000000-abd776d3d8a370abeeda +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 -0.59 + 65.9985 C3NO- 1 65.9985 -1.22 + 73.9803 C2HClN- 1 73.9803 0.17 + 74.9643 C2ClO- 1 74.9643 -0.26 + 100.9674 C3ClNO- 1 100.9674 -0.06 + 100.9913 C3H2ClN2- 1 100.9912 0.79 + 117.0459 C7H5N2- 1 117.0458 0.69 + 144.0566 C8H6N3- 1 144.0567 -1.15 + 150.0115 C8H5ClN- 1 150.0116 -0.73 + 184.0516 C10H6N3O- 1 184.0516 -0.2 + 220.0283 C10H7ClN3O- 1 220.0283 -0.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0145 949243.2 31 + 65.9985 400670.9 13 + 73.9803 2171778 71 + 74.9643 1612815.6 52 + 100.9674 1540424 50 + 100.9913 1169181 38 + 117.0459 593861.2 19 + 144.0566 400548.5 13 + 150.0115 996396.6 32 + 184.0516 354397.2 11 + 220.0283 30499572 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008853.txt b/Eawag/MSBNK-Eawag-EQ00008853.txt new file mode 100644 index 0000000000..782577f856 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008853.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00008853 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9540000000-20f1acac85f01e0b84a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 0 + 65.9985 C3NO- 1 65.9985 0.17 + 73.9803 C2HClN- 1 73.9803 0.38 + 74.9643 C2ClO- 1 74.9643 0.35 + 92.0506 C6H6N- 1 92.0506 0.8 + 100.9674 C3ClNO- 1 100.9674 0.54 + 100.9913 C3H2ClN2- 1 100.9912 0.71 + 117.046 C7H5N2- 1 117.0458 1.28 + 144.0567 C8H6N3- 1 144.0567 -0.09 + 150.0116 C8H5ClN- 1 150.0116 -0.22 + 184.0514 C10H6N3O- 1 184.0516 -1.2 + 220.0284 C10H7ClN3O- 1 220.0283 0.28 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0145 2185931 288 + 65.9985 1261670.8 166 + 73.9803 4145583 546 + 74.9643 7577083 999 + 92.0506 119951.7 15 + 100.9674 2394234.5 315 + 100.9913 1101184.5 145 + 117.046 2149091.5 283 + 144.0567 630767.7 83 + 150.0116 2371116.2 312 + 184.0514 477639.8 62 + 220.0284 7179620 946 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008854.txt b/Eawag/MSBNK-Eawag-EQ00008854.txt new file mode 100644 index 0000000000..c3930a9270 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008854.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00008854 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9200000000-74226ce1625d51ec5bfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 -0.57 + 65.0145 C3HN2- 1 65.0145 0 + 65.9985 C3NO- 1 65.9985 0.17 + 73.9803 C2HClN- 1 73.9803 0.48 + 74.9643 C2ClO- 1 74.9643 0.24 + 92.0505 C6H6N- 1 92.0506 -0.53 + 100.9675 C3ClNO- 1 100.9674 0.77 + 100.9912 C3H2ClN2- 1 100.9912 0.11 + 117.046 C7H5N2- 1 117.0458 1.28 + 144.0567 C8H6N3- 1 144.0567 -0.3 + 150.0116 C8H5ClN- 1 150.0116 0.19 + 220.0287 C10H7ClN3O- 1 220.0283 1.81 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 64.0067 149672.7 11 + 65.0145 2406958 181 + 65.9985 1964768.2 148 + 73.9803 3987218.5 301 + 74.9643 13213912 999 + 92.0505 332940 25 + 100.9675 1132728.4 85 + 100.9912 366298.7 27 + 117.046 3198277.2 241 + 144.0567 299027.9 22 + 150.0116 1667553.5 126 + 220.0287 543594.1 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008855.txt b/Eawag/MSBNK-Eawag-EQ00008855.txt new file mode 100644 index 0000000000..e412a5c49f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008855.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00008855 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-f597efd010bb5356f741 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -3.75 + 64.0066 C3N2- 1 64.0067 -2 + 65.0145 C3HN2- 1 65.0145 -0.12 + 65.9985 C3NO- 1 65.9985 -0.18 + 73.9803 C2HClN- 1 73.9803 0.58 + 74.9643 C2ClO- 1 74.9643 0.35 + 92.0505 C6H6N- 1 92.0506 -0.78 + 100.9676 C3ClNO- 1 100.9674 1.6 + 117.0459 C7H5N2- 1 117.0458 1.02 + 150.0116 C8H5ClN- 1 150.0116 0.19 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0034 212883.5 20 + 64.0066 219296.9 20 + 65.0145 1429425.1 136 + 65.9985 1891429.9 180 + 73.9803 2253076.8 215 + 74.9643 10459353 999 + 92.0505 367643.3 35 + 100.9676 139130.5 13 + 117.0459 1659326.2 158 + 150.0116 581376.4 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008856.txt b/Eawag/MSBNK-Eawag-EQ00008856.txt new file mode 100644 index 0000000000..6546735ad4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008856.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00008856 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-96d2f14cfacbe617e59c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -3.6 + 64.0068 C3N2- 1 64.0067 0.86 + 65.0145 C3HN2- 1 65.0145 -0.47 + 65.9985 C3NO- 1 65.9985 -0.29 + 73.9803 C2HClN- 1 73.9803 0.07 + 74.9643 C2ClO- 1 74.9643 -0.06 + 92.0505 C6H6N- 1 92.0506 -0.36 + 117.046 C7H5N2- 1 117.0458 1.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0034 297994.5 29 + 64.0068 318998.6 31 + 65.0145 1191696 119 + 65.9985 2161655.2 215 + 73.9803 1546959.5 154 + 74.9643 10003965 999 + 92.0505 326721.4 32 + 117.046 1169969.4 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008857.txt b/Eawag/MSBNK-Eawag-EQ00008857.txt new file mode 100644 index 0000000000..dfce61e835 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008857.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00008857 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-9000000000-184a0b1e4382859b30de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.83 + 64.0067 C3N2- 1 64.0067 -0.57 + 65.0145 C3HN2- 1 65.0145 0 + 65.9985 C3NO- 1 65.9985 -0.06 + 73.9803 C2HClN- 1 73.9803 -0.14 + 74.9643 C2ClO- 1 74.9643 0.14 + 92.0505 C6H6N- 1 92.0506 -0.86 + 117.0459 C7H5N2- 1 117.0458 0.5 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0035 328952.6 60 + 64.0067 401903 73 + 65.0145 594742.4 109 + 65.9985 2165678.2 397 + 73.9803 515876.8 94 + 74.9643 5448067.5 999 + 92.0505 205116.8 37 + 117.0459 182430 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008858.txt b/Eawag/MSBNK-Eawag-EQ00008858.txt new file mode 100644 index 0000000000..31a600f9f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008858.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00008858 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-9000000000-2ffd2d5e592ddc8da4ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.68 + 64.0067 C3N2- 1 64.0067 0.38 + 65.0145 C3HN2- 1 65.0145 0.12 + 65.9986 C3NO- 1 65.9985 0.28 + 73.9803 C2HClN- 1 73.9803 0.07 + 74.9643 C2ClO- 1 74.9643 0.24 + 92.0506 C6H6N- 1 92.0506 0.14 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0035 446490.9 147 + 64.0067 344631.5 114 + 65.0145 374550.4 124 + 65.9986 1960989.1 649 + 73.9803 191245.4 63 + 74.9643 3016917.5 999 + 92.0506 78690.2 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00008859.txt b/Eawag/MSBNK-Eawag-EQ00008859.txt new file mode 100644 index 0000000000..2034fac7ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00008859.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00008859 +RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 88 +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.0355896 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min +MS$FOCUSED_ION: BASE_PEAK 220.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01b9-9000000000-48cf716d39d207d5c9a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.06 + 64.0067 C3N2- 1 64.0067 0.26 + 65.0145 C3HN2- 1 65.0145 -0.94 + 65.9985 C3NO- 1 65.9985 -0.06 + 73.9802 C2HClN- 1 73.9803 -0.76 + 74.9643 C2ClO- 1 74.9643 0.04 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 50.0035 416909.4 274 + 64.0067 293367.6 193 + 65.0145 128580.3 84 + 65.9985 1516876.8 999 + 73.9802 61807.5 40 + 74.9643 1299098.5 855 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010401.txt b/Eawag/MSBNK-Eawag-EQ00010401.txt new file mode 100644 index 0000000000..f33441bdfd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010401.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00010401 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1190000000-a1ef3e643824ad63d3d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.67 + 148.1121 C10H14N+ 1 148.1121 0.18 + 194.0732 C11H13ClN+ 2 194.0731 0.55 + 224.0837 C12H15ClNO+ 1 224.0837 0.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.0492 2670992.8 141 + 148.1121 3814690.5 201 + 194.0732 322534.7 17 + 224.0837 18924258 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010402.txt b/Eawag/MSBNK-Eawag-EQ00010402.txt new file mode 100644 index 0000000000..d72174329d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010402.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00010402 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-4970000000-4457aa61240cd0456d70 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.67 + 90.0106 C3H5ClN+ 1 90.0105 1.39 + 131.0856 C10H11+ 1 131.0855 0.86 + 148.1121 C10H14N+ 1 148.1121 0.39 + 149.0962 C10H13O+ 2 149.0961 0.54 + 206.0733 C12H13ClN+ 1 206.0731 1.15 + 224.0838 C12H15ClNO+ 1 224.0837 0.39 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 59.0492 3428221.8 429 + 90.0106 739467.7 92 + 131.0856 376034.1 47 + 148.1121 7971679 999 + 149.0962 381199.7 47 + 206.0733 434394 54 + 224.0838 6985869 875 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010403.txt b/Eawag/MSBNK-Eawag-EQ00010403.txt new file mode 100644 index 0000000000..568b14fab3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010403.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00010403 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-2900000000-371c0c3e4dfe77d8e358 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.67 + 76.979 C2H2ClO+ 1 76.9789 1.08 + 90.0106 C3H5ClN+ 1 90.0105 0.8 + 120.0809 C8H10N+ 1 120.0808 0.92 + 131.0857 C10H11+ 1 131.0855 1.1 + 132.081 C9H10N+ 1 132.0808 1.59 + 133.0887 C9H11N+ 1 133.0886 0.45 + 146.0965 C10H12N+ 1 146.0964 0.35 + 147.1044 C10H13N+ 1 147.1043 0.68 + 148.1121 C10H14N+ 1 148.1121 0.39 + 149.0962 C10H13O+ 2 149.0961 1.06 + 206.0732 C12H13ClN+ 1 206.0731 0.63 + 224.0839 C12H15ClNO+ 1 224.0837 0.86 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0492 2311833 293 + 76.979 186653.7 23 + 90.0106 955010.8 121 + 120.0809 110853.6 14 + 131.0857 401319.3 50 + 132.081 196030.2 24 + 133.0887 929760.3 117 + 146.0965 114066.5 14 + 147.1044 158275.1 20 + 148.1121 7880197 999 + 149.0962 860985.6 109 + 206.0732 212966.4 26 + 224.0839 836327.8 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010404.txt b/Eawag/MSBNK-Eawag-EQ00010404.txt new file mode 100644 index 0000000000..c9dde5568f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010404.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00010404 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000t-1900000000-c3fbc7bc4602ec428aaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.48 + 90.0106 C3H5ClN+ 1 90.0105 1.22 + 120.0807 C8H10N+ 1 120.0808 -0.29 + 132.0812 C9H10N+ 1 132.0808 2.86 + 133.0886 C9H11N+ 1 133.0886 0.34 + 148.1121 C10H14N+ 1 148.1121 -0.03 + 158.0967 C11H12N+ 1 158.0964 1.71 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 59.0492 1189638.6 272 + 90.0106 600804.1 137 + 120.0807 128108.9 29 + 132.0812 330795.7 75 + 133.0886 3448285.5 791 + 148.1121 4354979 999 + 158.0967 99709 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010405.txt b/Eawag/MSBNK-Eawag-EQ00010405.txt new file mode 100644 index 0000000000..8bb90f8330 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010405.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00010405 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-115ed139da6c5a37adcc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0106 C3H5ClN+ 1 90.0105 1.48 + 91.0543 C7H7+ 1 91.0542 1.31 + 116.062 C9H8+ 1 116.0621 -0.16 + 118.065 C8H8N+ 1 118.0651 -1.21 + 132.0808 C9H10N+ 1 132.0808 0.09 + 133.0886 C9H11N+ 1 133.0886 0.22 + 144.0807 C10H10N+ 1 144.0808 -0.33 + 146.0966 C10H12N+ 1 146.0964 1.39 + 148.1122 C10H14N+ 1 148.1121 0.59 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 90.0106 494951.4 94 + 91.0543 355249.1 67 + 116.062 68959.7 13 + 118.065 143014 27 + 132.0808 847142.9 161 + 133.0886 5224403 999 + 144.0807 122050.8 23 + 146.0966 110065.9 21 + 148.1122 1532371.5 293 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010406.txt b/Eawag/MSBNK-Eawag-EQ00010406.txt new file mode 100644 index 0000000000..7fd14e7cc9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010406.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00010406 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1900000000-bf2caaa866a4fad29636 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9787 C2H2ClO+ 1 76.9789 -2.19 + 90.0107 C3H5ClN+ 1 90.0105 2.5 + 91.0543 C7H7+ 1 91.0542 0.8 + 118.0651 C8H8N+ 1 118.0651 -0.5 + 132.0808 C9H10N+ 1 132.0808 0.2 + 133.0886 C9H11N+ 1 133.0886 0.34 + 148.1121 C10H14N+ 1 148.1121 0.49 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 76.9787 99231 28 + 90.0107 189185.6 53 + 91.0543 363133.3 102 + 118.0651 277280.1 78 + 132.0808 1522488.6 430 + 133.0886 3533203.8 999 + 148.1121 349887.2 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010407.txt b/Eawag/MSBNK-Eawag-EQ00010407.txt new file mode 100644 index 0000000000..6970b2d5ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010407.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00010407 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lr-1900000000-92f05f3a97fc7847e20a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.66 + 91.0543 C7H7+ 1 91.0542 0.89 + 106.0653 C7H8N+ 1 106.0651 1.51 + 115.0543 C9H7+ 1 115.0542 0.85 + 117.0573 C8H7N+ 1 117.0573 -0.29 + 117.07 C9H9+ 1 117.0699 0.79 + 118.0652 C8H8N+ 1 118.0651 0.72 + 130.0656 C9H8N+ 1 130.0651 3.81 + 132.0809 C9H10N+ 1 132.0808 0.67 + 133.0886 C9H11N+ 1 133.0886 0.11 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 79.0542 57098.3 35 + 91.0543 702699 435 + 106.0653 190777.2 118 + 115.0543 286039.9 177 + 117.0573 717024.3 444 + 117.07 57131.7 35 + 118.0652 483875.5 299 + 130.0656 158443.8 98 + 132.0809 1612273.5 999 + 133.0886 551903.9 341 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010408.txt b/Eawag/MSBNK-Eawag-EQ00010408.txt new file mode 100644 index 0000000000..87e83826c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010408.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00010408 +RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 104 +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.338 min +MS$FOCUSED_ION: BASE_PEAK 224.0838 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108840014.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-5900000000-1ad1a9a6beb9a0e688a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.22 + 79.0542 C6H7+ 1 79.0542 0.2 + 89.0387 C7H5+ 1 89.0386 0.93 + 91.0542 C7H7+ 1 91.0542 0.22 + 95.0492 C6H7O+ 2 95.0491 0.71 + 103.0544 C8H7+ 1 103.0542 1.29 + 105.0699 C8H9+ 1 105.0699 0.28 + 106.0652 C7H8N+ 1 106.0651 0.86 + 115.0542 C9H7+ 1 115.0542 -0.28 + 117.0573 C8H7N+ 1 117.0573 0.3 + 132.0808 C9H10N+ 1 132.0808 0.2 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0386 308666.3 329 + 79.0542 140896.9 150 + 89.0387 129646.5 138 + 91.0542 700229.2 747 + 95.0492 213152.1 227 + 103.0544 156539.5 167 + 105.0699 178496.8 190 + 106.0652 181914.4 194 + 115.0542 438597.2 468 + 117.0573 935509.8 999 + 132.0808 519803 555 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010801.txt b/Eawag/MSBNK-Eawag-EQ00010801.txt new file mode 100644 index 0000000000..25c8211fe6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010801.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00010801 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-a69f3d9c9cdd31b2cedc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 188.95 C7H3Cl2O2+ 1 188.9505 -2.58 + 265.9766 C12H6Cl2NO2+ 1 265.977 -1.65 + 309.9666 C13H6Cl2NO4+ 1 309.9668 -0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 188.95 32700.9 11 + 265.9766 64048.4 22 + 309.9666 2809219.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010802.txt b/Eawag/MSBNK-Eawag-EQ00010802.txt new file mode 100644 index 0000000000..792af17f27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010802.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00010802 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05n0-0954000000-ead322e92f55adff3b39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0178 C4H3O+ 1 67.0178 -1.33 + 68.9971 C3HO2+ 1 68.9971 -0.69 + 76.018 C5H2N+ 1 76.0182 -2.3 + 78.0338 C5H4N+ 1 78.0338 -0.66 + 104.013 C6H2NO+ 1 104.0131 -0.47 + 128.0023 C6H5ClO+ 2 128.0023 -0.36 + 140.0497 C10H6N+ 1 140.0495 1.64 + 162.9712 C6H5Cl2O+ 1 162.9712 -0.02 + 172.9668 C9ClNO+ 1 172.9663 2.84 + 174.0103 C10H5ClN+ 2 174.0105 -1.25 + 182.9764 C9H5Cl2+ 1 182.9763 0.47 + 188.9503 C7H3Cl2O2+ 1 188.9505 -0.8 + 203.0131 C11H6ClNO+ 2 203.0132 -0.74 + 230.0004 C12H5ClNO2+ 1 230.0003 0.33 + 231.0083 C12H6ClNO2+ 1 231.0082 0.81 + 238.9656 C11H5Cl2O2+ 1 238.9661 -1.93 + 265.9768 C12H6Cl2NO2+ 1 265.977 -0.62 + 309.9667 C13H6Cl2NO4+ 1 309.9668 -0.38 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 67.0178 24357.7 23 + 68.9971 63747.7 61 + 76.018 13205.7 12 + 78.0338 21348.7 20 + 104.013 156965.1 151 + 128.0023 14888 14 + 140.0497 12432.3 12 + 162.9712 13694.9 13 + 172.9668 106127.1 102 + 174.0103 62154.3 60 + 182.9764 46506.1 45 + 188.9503 1031660.8 999 + 203.0131 165432.4 160 + 230.0004 14998.9 14 + 231.0083 59453.6 57 + 238.9656 30174 29 + 265.9768 580267.6 561 + 309.9667 663477.2 642 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010803.txt b/Eawag/MSBNK-Eawag-EQ00010803.txt new file mode 100644 index 0000000000..4b16aef4d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010803.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ00010803 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0910000000-6a0be02acd1cfd133b20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.9 + 67.0178 C4H3O+ 1 67.0178 -0.31 + 67.0416 C4H5N+ 1 67.0417 -0.73 + 68.9971 C3HO2+ 1 68.9971 -0.47 + 76.0181 C5H2N+ 1 76.0182 -0.59 + 78.0338 C5H4N+ 1 78.0338 -0.56 + 84.9839 C4H2Cl+ 1 84.984 -0.87 + 104.013 C6H2NO+ 1 104.0131 -0.54 + 108.9839 C6H2Cl+ 1 108.984 -0.04 + 126.9946 C6H4ClO+ 2 126.9945 0.75 + 128.0021 C6H5ClO+ 1 128.0023 -1.56 + 132.9605 C5H3Cl2+ 1 132.9606 -0.63 + 140.0495 C10H6N+ 1 140.0495 0.33 + 144.9607 C6H3Cl2+ 1 144.9606 0.59 + 160.9554 C6H3Cl2O+ 1 160.9555 -0.91 + 162.9709 C6H5Cl2O+ 1 162.9712 -1.89 + 172.9667 C9ClNO+ 1 172.9663 2.4 + 174.0103 C10H5ClN+ 2 174.0105 -0.9 + 175.0183 C10H6ClN+ 2 175.0183 -0.26 + 176.0021 C10H5ClO+ 2 176.0023 -1.34 + 182.9762 C9H5Cl2+ 1 182.9763 -0.7 + 188.9502 C7H3Cl2O2+ 1 188.9505 -1.12 + 203.0131 C11H6ClNO+ 2 203.0132 -0.59 + 231.0078 C12H6ClNO2+ 1 231.0082 -1.37 + 235.9783 C12H6Cl2O+ 1 235.979 -2.96 + 238.966 C11H5Cl2O2+ 1 238.9661 -0.47 + 265.9761 C12H6Cl2NO2+ 1 265.977 -3.49 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 51.0229 10190 10 + 67.0178 20858.8 21 + 67.0416 10307 10 + 68.9971 65225.2 67 + 76.0181 50659.1 52 + 78.0338 44113.3 45 + 84.9839 19729.9 20 + 104.013 204150.5 209 + 108.9839 16975 17 + 126.9946 18903.7 19 + 128.0021 24990.2 25 + 132.9605 181616.9 186 + 140.0495 61117.5 62 + 144.9607 22769.5 23 + 160.9554 38979 40 + 162.9709 48462.3 49 + 172.9667 209644.9 215 + 174.0103 95671.2 98 + 175.0183 60804.5 62 + 176.0021 11209.6 11 + 182.9762 55062.2 56 + 188.9502 972387.8 999 + 203.0131 207424.5 213 + 231.0078 16387.7 16 + 235.9783 13942.3 14 + 238.966 19665.9 20 + 265.9761 59175.3 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010804.txt b/Eawag/MSBNK-Eawag-EQ00010804.txt new file mode 100644 index 0000000000..3b376343dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010804.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ00010804 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001r-1900000000-6c95b5fe53df643667de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.11 + 51.0228 C4H3+ 1 51.0229 -1.65 + 67.0179 C4H3O+ 1 67.0178 0.6 + 68.9971 C3HO2+ 1 68.9971 -0.25 + 72.9841 C3H2Cl+ 1 72.984 1.45 + 76.0181 C5H2N+ 1 76.0182 -1.19 + 77.0258 C5H3N+ 1 77.026 -2.15 + 78.0338 C5H4N+ 1 78.0338 -0.95 + 84.9839 C4H2Cl+ 1 84.984 -0.24 + 86.9632 C3ClO+ 1 86.9632 -0.08 + 104.0131 C6H2NO+ 1 104.0131 -0.32 + 108.984 C6H2Cl+ 1 108.984 0.31 + 126.9944 C6H4ClO+ 2 126.9945 -0.63 + 128.0022 C6H5ClO+ 2 128.0023 -0.84 + 132.9605 C5H3Cl2+ 1 132.9606 -0.63 + 140.0494 C10H6N+ 1 140.0495 -0.43 + 144.9606 C6H3Cl2+ 1 144.9606 -0.56 + 146.9994 C9H4Cl+ 1 146.9996 -1.49 + 157.0522 C10H7NO+ 1 157.0522 0.2 + 160.9556 C6H3Cl2O+ 1 160.9555 0.33 + 162.9709 C6H5Cl2O+ 1 162.9712 -1.98 + 171.9921 C7H5ClO3+ 2 171.9922 -0.26 + 172.9667 C9ClNO+ 1 172.9663 2.22 + 173.0149 C11H6Cl+ 1 173.0153 -1.99 + 174.0104 C10H5ClN+ 2 174.0105 -0.54 + 175.0183 C10H6ClN+ 2 175.0183 0 + 176.0024 C10H5ClO+ 2 176.0023 0.39 + 182.9761 C9H5Cl2+ 1 182.9763 -0.87 + 188.9503 C7H3Cl2O2+ 1 188.9505 -1.04 + 203.0131 C11H6ClNO+ 2 203.0132 -0.67 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.015 11497.1 19 + 51.0228 17959.2 30 + 67.0179 23211.4 39 + 68.9971 62205.6 105 + 72.9841 15221 25 + 76.0181 69824.1 117 + 77.0258 23446.8 39 + 78.0338 37000.8 62 + 84.9839 22931.6 38 + 86.9632 63636.8 107 + 104.0131 139294.4 235 + 108.984 157376.3 265 + 126.9944 24281.6 41 + 128.0022 31226.3 52 + 132.9605 591391.8 999 + 140.0494 141199.4 238 + 144.9606 64950.8 109 + 146.9994 30457.2 51 + 157.0522 12833.7 21 + 160.9556 42421.4 71 + 162.9709 47519.7 80 + 171.9921 12231.6 20 + 172.9667 216104 365 + 173.0149 51897.5 87 + 174.0104 84446.5 142 + 175.0183 45913.7 77 + 176.0024 26383.8 44 + 182.9761 65842.8 111 + 188.9503 397419.7 671 + 203.0131 119671.1 202 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010805.txt b/Eawag/MSBNK-Eawag-EQ00010805.txt new file mode 100644 index 0000000000..a4e37b3570 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010805.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ00010805 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-3900000000-ba472f4642302a90e811 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.0229 C4H3+ 1 51.0229 -1.05 + 53.0022 C3HO+ 1 53.0022 -0.75 + 65.0386 C5H5+ 1 65.0386 -0.36 + 67.0178 C4H3O+ 1 67.0178 -0.88 + 67.0416 C4H5N+ 1 67.0417 -1.07 + 68.9971 C3HO2+ 1 68.9971 -0.8 + 72.9839 C3H2Cl+ 1 72.984 -0.64 + 74.015 C6H2+ 1 74.0151 -0.72 + 75.0101 C5HN+ 1 75.0104 -2.79 + 75.0229 C6H3+ 1 75.0229 -0.48 + 76.0181 C5H2N+ 1 76.0182 -0.79 + 77.0259 C5H3N+ 1 77.026 -0.96 + 78.0338 C5H4N+ 1 78.0338 -0.56 + 82.9449 CHCl2+ 1 82.945 -0.42 + 84.9839 C4H2Cl+ 1 84.984 -0.06 + 86.9632 C3ClO+ 1 86.9632 -0.08 + 96.9839 C5H2Cl+ 1 96.984 -0.2 + 98.9996 C5H4Cl+ 1 98.9996 -0.02 + 104.0131 C6H2NO+ 1 104.0131 -0.25 + 106.9447 C3HCl2+ 1 106.945 -2.44 + 108.9839 C6H2Cl+ 1 108.984 -0.11 + 113.0386 C9H5+ 1 113.0386 -0.18 + 125.9869 C6H3ClO+ 2 125.9867 2.01 + 128.0022 C6H5ClO+ 1 128.0023 -1.2 + 132.9605 C5H3Cl2+ 1 132.9606 -0.75 + 140.0495 C10H6N+ 1 140.0495 -0.1 + 144.9606 C6H3Cl2+ 1 144.9606 -0.04 + 146.9994 C9H4Cl+ 1 146.9996 -1.28 + 160.9556 C6H3Cl2O+ 1 160.9555 0.33 + 162.9713 C6H5Cl2O+ 1 162.9712 0.73 + 172.9668 C9ClNO+ 1 172.9663 2.66 + 173.0151 C11H6Cl+ 1 173.0153 -0.76 + 174.0103 C10H5ClN+ 2 174.0105 -0.98 + 175.0181 C10H6ClN+ 2 175.0183 -1.22 + 176.0023 C10H5ClO+ 2 176.0023 -0.48 + 182.9761 C9H5Cl2+ 1 182.9763 -0.95 + 188.9502 C7H3Cl2O2+ 1 188.9505 -1.45 + 203.013 C11H6ClNO+ 2 203.0132 -1.27 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 50.0151 27497.7 37 + 51.0229 24337.8 33 + 53.0022 32087.4 44 + 65.0386 47987.3 66 + 67.0178 28323.6 39 + 67.0416 12056.3 16 + 68.9971 52304.7 72 + 72.9839 65748.8 90 + 74.015 66891.1 92 + 75.0101 7720.8 10 + 75.0229 16924.7 23 + 76.0181 93395.8 128 + 77.0259 31723.5 43 + 78.0338 21639.5 29 + 82.9449 32470.5 44 + 84.9839 21149.8 29 + 86.9632 118922.5 164 + 96.9839 33345.6 46 + 98.9996 9061.2 12 + 104.0131 85753.9 118 + 106.9447 29381.1 40 + 108.9839 361617 499 + 113.0386 17143.5 23 + 125.9869 18695.5 25 + 128.0022 12990.7 17 + 132.9605 723463.9 999 + 140.0495 206024.2 284 + 144.9606 61551.4 84 + 146.9994 42734.1 59 + 160.9556 14269.5 19 + 162.9713 26322.6 36 + 172.9668 129101.7 178 + 173.0151 109082.5 150 + 174.0103 54157.7 74 + 175.0181 23001.3 31 + 176.0023 28200.4 38 + 182.9761 37977.7 52 + 188.9502 91048.3 125 + 203.013 39141.8 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010806.txt b/Eawag/MSBNK-Eawag-EQ00010806.txt new file mode 100644 index 0000000000..5ad88dbae6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010806.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ00010806 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05ai-5900000000-6b7d7073de38460fa237 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.04 + 51.0229 C4H3+ 1 51.0229 0.44 + 52.0181 C3H2N+ 1 52.0182 -0.93 + 53.0022 C3HO+ 1 53.0022 -0.32 + 65.0385 C5H5+ 1 65.0386 -0.83 + 67.0178 C4H3O+ 1 67.0178 -0.08 + 68.997 C3HO2+ 1 68.9971 -1.02 + 72.9839 C3H2Cl+ 1 72.984 -0.64 + 74.015 C6H2+ 1 74.0151 -1.13 + 75.0228 C6H3+ 1 75.0229 -1.5 + 76.0181 C5H2N+ 1 76.0182 -0.99 + 77.0259 C5H3N+ 1 77.026 -1.85 + 82.9449 CHCl2+ 1 82.945 -0.7 + 86.9632 C3ClO+ 1 86.9632 -0.43 + 96.9839 C5H2Cl+ 1 96.984 -0.75 + 104.013 C6H2NO+ 1 104.0131 -0.69 + 106.9449 C3HCl2+ 1 106.945 -1.15 + 108.9839 C6H2Cl+ 1 108.984 -0.18 + 109.9921 C6H3Cl+ 1 109.9918 2.92 + 113.0384 C9H5+ 1 113.0386 -1.32 + 125.9865 C6H3ClO+ 1 125.9867 -1.81 + 132.9605 C5H3Cl2+ 1 132.9606 -0.86 + 140.0494 C10H6N+ 1 140.0495 -0.65 + 144.9606 C6H3Cl2+ 1 144.9606 -0.14 + 146.9996 C9H4Cl+ 1 146.9996 -0.14 + 148.0069 C9H5Cl+ 1 148.0074 -3.62 + 152.0021 C8H5ClO+ 2 152.0023 -1.38 + 157.0519 C10H7NO+ 1 157.0522 -2.03 + 162.9708 C6H5Cl2O+ 1 162.9712 -2.64 + 168.044 C11H6NO+ 1 168.0444 -2.54 + 172.9667 C9ClNO+ 1 172.9663 2.4 + 173.0152 C11H6Cl+ 1 173.0153 -0.58 + 174.0108 C10H5ClN+ 2 174.0105 1.65 + 176.002 C10H5ClO+ 2 176.0023 -1.95 + 188.95 C7H3Cl2O2+ 1 188.9505 -2.25 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 50.0151 32190 63 + 51.0229 26878.2 53 + 52.0181 17149.5 33 + 53.0022 44675.9 88 + 65.0385 85756.6 169 + 67.0178 28980.8 57 + 68.997 51805.5 102 + 72.9839 164292.4 325 + 74.015 227880 451 + 75.0228 53643.1 106 + 76.0181 129078.1 255 + 77.0259 24839.8 49 + 82.9449 72498.9 143 + 86.9632 110120.8 218 + 96.9839 67921.5 134 + 104.013 41166.7 81 + 106.9449 47844.4 94 + 108.9839 504167.9 999 + 109.9921 17412.2 34 + 113.0384 65359.2 129 + 125.9865 32213.8 63 + 132.9605 500368.8 991 + 140.0494 222156 440 + 144.9606 21813.4 43 + 146.9996 40637.7 80 + 148.0069 16389.7 32 + 152.0021 18546.2 36 + 157.0519 25905.6 51 + 162.9708 8007.2 15 + 168.044 7640.8 15 + 172.9667 43732.1 86 + 173.0152 134400.3 266 + 174.0108 26147.3 51 + 176.002 22665.5 44 + 188.95 16971.7 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010807.txt b/Eawag/MSBNK-Eawag-EQ00010807.txt new file mode 100644 index 0000000000..640602ce7b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010807.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ00010807 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9400000000-2d570e8d517b25b7c562 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.42 + 51.0228 C4H3+ 1 51.0229 -1.65 + 52.0181 C3H2N+ 1 52.0182 -0.71 + 53.0022 C3HO+ 1 53.0022 -0.39 + 62.0151 C5H2+ 1 62.0151 -0.26 + 63.0229 C5H3+ 1 63.0229 -1.14 + 65.0385 C5H5+ 1 65.0386 -0.72 + 72.9839 C3H2Cl+ 1 72.984 -0.96 + 74.015 C6H2+ 1 74.0151 -1.13 + 75.0104 C5HN+ 1 75.0104 0.47 + 75.0228 C6H3+ 1 75.0229 -1.2 + 76.0181 C5H2N+ 1 76.0182 -0.99 + 82.9449 CHCl2+ 1 82.945 -1.16 + 84.9839 C4H2Cl+ 1 84.984 -0.24 + 86.015 C7H2+ 1 86.0151 -0.82 + 86.9632 C3ClO+ 1 86.9632 -0.43 + 87.0227 C7H3+ 1 87.0229 -2.62 + 89.0386 C7H5+ 1 89.0386 0.07 + 96.9839 C5H2Cl+ 1 96.984 -0.75 + 98.9993 C5H4Cl+ 1 98.9996 -2.8 + 106.9448 C3HCl2+ 1 106.945 -1.37 + 108.9839 C6H2Cl+ 1 108.984 -0.04 + 112.0308 C9H4+ 1 112.0308 0.66 + 113.0385 C9H5+ 1 113.0386 -1.05 + 122.9996 C7H4Cl+ 1 122.9996 -0.34 + 125.9868 C6H3ClO+ 2 125.9867 0.68 + 132.9606 C5H3Cl2+ 1 132.9606 -0.52 + 137.0386 C11H5+ 1 137.0386 0.14 + 138.0465 C11H6+ 1 138.0464 0.6 + 140.0494 C10H6N+ 1 140.0495 -0.65 + 146.9996 C9H4Cl+ 1 146.9996 0.07 + 170.036 C11H6O2+ 2 170.0362 -1.19 + 173.0151 C11H6Cl+ 1 173.0153 -1.02 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0151 45818.1 71 + 51.0228 15762.6 24 + 52.0181 21690.8 33 + 53.0022 53208.9 82 + 62.0151 22623.5 35 + 63.0229 65705.5 101 + 65.0385 92546.8 143 + 72.9839 261069.5 404 + 74.015 644677.8 999 + 75.0104 32046.4 49 + 75.0228 158182.6 245 + 76.0181 124564 193 + 82.9449 97278.6 150 + 84.9839 18847.1 29 + 86.015 13716.8 21 + 86.9632 25658.6 39 + 87.0227 21340.9 33 + 89.0386 15020.1 23 + 96.9839 103071.5 159 + 98.9993 8269.7 12 + 106.9448 51803.7 80 + 108.9839 273846.8 424 + 112.0308 7603.2 11 + 113.0385 131821.8 204 + 122.9996 15092.8 23 + 125.9868 12169.7 18 + 132.9606 101446.4 157 + 137.0386 43544.3 67 + 138.0465 46977.4 72 + 140.0494 72624 112 + 146.9996 17383.4 26 + 170.036 14767.7 22 + 173.0151 47352.9 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010808.txt b/Eawag/MSBNK-Eawag-EQ00010808.txt new file mode 100644 index 0000000000..e4f59a347c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010808.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ00010808 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-7e5ebf0e314caa161358 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.05 + 52.0181 C3H2N+ 1 52.0182 -1.44 + 53.0022 C3HO+ 1 53.0022 0.11 + 62.0151 C5H2+ 1 62.0151 -0.81 + 63.0229 C5H3+ 1 63.0229 -0.72 + 65.0386 C5H5+ 1 65.0386 -0.13 + 72.9839 C3H2Cl+ 1 72.984 -0.75 + 74.015 C6H2+ 1 74.0151 -0.92 + 75.0229 C6H3+ 1 75.0229 -0.99 + 76.0181 C5H2N+ 1 76.0182 -0.79 + 82.9449 CHCl2+ 1 82.945 -0.7 + 84.9838 C4H2Cl+ 1 84.984 -1.41 + 86.0151 C7H2+ 1 86.0151 -0.46 + 87.0229 C7H3+ 1 87.0229 -0.25 + 88.0307 C7H4+ 1 88.0308 -0.23 + 96.9839 C5H2Cl+ 1 96.984 -0.67 + 106.945 C3HCl2+ 1 106.945 -0.08 + 108.984 C6H2Cl+ 1 108.984 0.45 + 113.0385 C9H5+ 1 113.0386 -0.51 + 132.9609 C5H3Cl2+ 1 132.9606 2.01 + 137.0385 C11H5+ 1 137.0386 -0.86 + 138.0464 C11H6+ 1 138.0464 0.27 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.0229 17607.6 17 + 52.0181 34507.1 33 + 53.0022 60489.5 58 + 62.0151 85887.1 83 + 63.0229 151191.6 146 + 65.0386 53597.3 51 + 72.9839 256106 248 + 74.015 1030041.2 999 + 75.0229 236567.4 229 + 76.0181 98458.3 95 + 82.9449 89145.7 86 + 84.9838 17271.2 16 + 86.0151 43621.1 42 + 87.0229 64775 62 + 88.0307 24986.6 24 + 96.9839 80970.6 78 + 106.945 28846 27 + 108.984 88785.5 86 + 113.0385 74032.9 71 + 132.9609 16258.4 15 + 137.0385 103149.8 100 + 138.0464 28430.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00010809.txt b/Eawag/MSBNK-Eawag-EQ00010809.txt new file mode 100644 index 0000000000..e63fca6052 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00010809.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00010809 +RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 108 +CH$NAME: BifenoxH +CH$NAME: Bifenox +CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9Cl2NO5 +CH$EXACT_MASS: 340.9857777 +CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3 +CH$LINK: CAS 42576-02-3 +CH$LINK: CHEBI 6613 +CH$LINK: KEGG C11066 +CH$LINK: PUBCHEM CID:39230 +CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35891 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.553 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-e6a93f104b2b920be5d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.11 + 53.0022 C3HO+ 1 53.0022 1.05 + 62.0151 C5H2+ 1 62.0151 -0.5 + 63.0229 C5H3+ 1 63.0229 -0.54 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 74.015 C6H2+ 1 74.0151 -0.72 + 75.0104 C5HN+ 1 75.0104 0.06 + 75.0229 C6H3+ 1 75.0229 -0.79 + 76.0181 C5H2N+ 1 76.0182 -1.5 + 83.9761 C4HCl+ 1 83.9761 -0.01 + 86.0151 C7H2+ 1 86.0151 -0.46 + 87.0229 C7H3+ 1 87.0229 0.1 + 89.0021 C6HO+ 1 89.0022 -0.78 + 90.01 C6H2O+ 1 90.01 -0.4 + 96.9839 C5H2Cl+ 1 96.984 -0.59 + 98.015 C8H2+ 1 98.0151 -0.84 + 108.9841 C6H2Cl+ 1 108.984 1.36 + 137.0386 C11H5+ 1 137.0386 0.48 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0151 46550.1 41 + 53.0022 43611 38 + 62.0151 136069.4 120 + 63.0229 185184.9 164 + 72.9839 178652.1 158 + 74.015 1123787.4 999 + 75.0104 63744.1 56 + 75.0229 150011.9 133 + 76.0181 51354.5 45 + 83.9761 16761 14 + 86.0151 73984.1 65 + 87.0229 73878.7 65 + 89.0021 31346.7 27 + 90.01 15522.9 13 + 96.9839 38692.6 34 + 98.015 33573.5 29 + 108.9841 17289.3 15 + 137.0386 69978.2 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013901.txt b/Eawag/MSBNK-Eawag-EQ00013901.txt new file mode 100644 index 0000000000..94089dc444 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013901.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00013901 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0790000000-99025d32f0d7ce4537a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0154 C7H6Cl+ 1 125.0153 0.95 + 128.0707 C6H10NO2+ 1 128.0706 0.76 + 240.0787 C12H15ClNO2+ 1 240.0786 0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 125.0154 172223744 758 + 128.0707 10406712 45 + 240.0787 226944576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013902.txt b/Eawag/MSBNK-Eawag-EQ00013902.txt new file mode 100644 index 0000000000..49c8d6d523 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013902.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00013902 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0910000000-d2886af86b6f536b2b72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0154 C7H6Cl+ 1 125.0153 0.89 + 128.0707 C6H10NO2+ 1 128.0706 0.64 + 240.0787 C12H15ClNO2+ 1 240.0786 0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 125.0154 293073888 999 + 128.0707 7067174 24 + 240.0787 61473524 209 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013903.txt b/Eawag/MSBNK-Eawag-EQ00013903.txt new file mode 100644 index 0000000000..ca69e952bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013903.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00013903 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-7629bdfe3568842bfbed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0154 C7H6Cl+ 1 125.0153 1.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 125.0154 433852736 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013904.txt b/Eawag/MSBNK-Eawag-EQ00013904.txt new file mode 100644 index 0000000000..d03af4735c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013904.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00013904 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-b76294b5793885692c1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 1 89.0386 0.16 + 125.0154 C7H6Cl+ 1 125.0153 0.89 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 89.0386 6439005.5 16 + 125.0154 379039840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013905.txt b/Eawag/MSBNK-Eawag-EQ00013905.txt new file mode 100644 index 0000000000..668fb4c019 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013905.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00013905 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-6e84bae9891dfbde477d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 1 89.0386 0.67 + 90.0466 C7H6+ 1 90.0464 1.71 + 98.9997 C5H4Cl+ 1 98.9996 0.75 + 125.0154 C7H6Cl+ 1 125.0153 1.13 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 89.0386 26515784 82 + 90.0466 5715939.5 17 + 98.9997 11980545 37 + 125.0154 322076864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013906.txt b/Eawag/MSBNK-Eawag-EQ00013906.txt new file mode 100644 index 0000000000..6b056b5f80 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013906.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00013906 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-4900000000-8b2c34737b1c6766c841 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.73 + 65.0386 C5H5+ 1 65.0386 1.04 + 89.0386 C7H5+ 1 89.0386 0.67 + 90.0465 C7H6+ 1 90.0464 1.29 + 98.9997 C5H4Cl+ 1 98.9996 0.98 + 125.0154 C7H6Cl+ 1 125.0153 1.07 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 63.023 4615552 15 + 65.0386 2983609.2 10 + 89.0386 73482632 247 + 90.0465 19474714 65 + 98.9997 33425230 112 + 125.0154 296117760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013907.txt b/Eawag/MSBNK-Eawag-EQ00013907.txt new file mode 100644 index 0000000000..dd75c80eb1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013907.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00013907 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002s-9200000000-1b9e0f0f858a68157380 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 -0.13 + 63.023 C5H3+ 1 63.0229 0.43 + 65.0386 C5H5+ 1 65.0386 0.81 + 66.0465 C5H6+ 1 66.0464 1.23 + 72.984 C3H2Cl+ 1 72.984 0.4 + 74.9997 C3H4Cl+ 1 74.9996 0.93 + 89.0386 C7H5+ 1 89.0386 0.5 + 90.0465 C7H6+ 1 90.0464 0.86 + 98.9997 C5H4Cl+ 1 98.9996 0.59 + 125.0154 C7H6Cl+ 1 125.0153 0.83 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 62.0151 2239111.2 16 + 63.023 28203328 207 + 65.0386 11043170 81 + 66.0465 3965367 29 + 72.984 13848230 101 + 74.9997 5076488 37 + 89.0386 135888208 999 + 90.0465 50882368 374 + 98.9997 73322464 539 + 125.0154 99116768 728 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013908.txt b/Eawag/MSBNK-Eawag-EQ00013908.txt new file mode 100644 index 0000000000..625353e392 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013908.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00013908 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9000000000-bc3febb92e87adbe3732 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0074 C5H+ 1 61.0073 1.73 + 62.0152 C5H2+ 1 62.0151 0.98 + 63.023 C5H3+ 1 63.0229 0.61 + 64.0308 C5H4+ 1 64.0308 0.63 + 65.0386 C5H5+ 1 65.0386 0.69 + 66.0465 C5H6+ 1 66.0464 0.88 + 72.984 C3H2Cl+ 1 72.984 0.61 + 89.0386 C7H5+ 1 89.0386 0.58 + 90.0465 C7H6+ 1 90.0464 1.03 + 96.9839 C5H2Cl+ 1 96.984 -0.43 + 98.9997 C5H4Cl+ 1 98.9996 0.67 + 125.0154 C7H6Cl+ 1 125.0153 1.07 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.0074 1168318.8 10 + 62.0152 6692181 62 + 63.023 48282544 453 + 64.0308 3696365.5 34 + 65.0386 9792700 91 + 66.0465 2254645 21 + 72.984 33596496 315 + 89.0386 106359480 999 + 90.0465 32492182 305 + 96.9839 2331821 21 + 98.9997 45747744 429 + 125.0154 15910232 149 +// diff --git a/Eawag/MSBNK-Eawag-EQ00013909.txt b/Eawag/MSBNK-Eawag-EQ00013909.txt new file mode 100644 index 0000000000..88ceb673eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00013909.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00013909 +RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 139 +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.0713064 +CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min +MS$FOCUSED_ION: BASE_PEAK 240.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01w0-9000000000-ebdf8407f84c34ee570b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0073 C5H+ 1 61.0073 0.86 + 62.0152 C5H2+ 1 62.0151 0.91 + 63.023 C5H3+ 1 63.0229 0.91 + 64.0308 C5H4+ 1 64.0308 0.51 + 65.0387 C5H5+ 1 65.0386 1.51 + 72.984 C3H2Cl+ 1 72.984 0.92 + 74.9996 C3H4Cl+ 1 74.9996 -0.5 + 89.0387 C7H5+ 1 89.0386 0.93 + 90.0466 C7H6+ 1 90.0464 1.71 + 96.9842 C5H2Cl+ 1 96.984 2.32 + 98.9997 C5H4Cl+ 1 98.9996 0.98 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.0073 2358850.5 39 + 62.0152 11278241 190 + 63.023 45979624 778 + 64.0308 3349926.2 56 + 65.0387 4049726.2 68 + 72.984 35629732 603 + 74.9996 2387766.5 40 + 89.0387 58996532 999 + 90.0466 8871214 150 + 96.9842 1538579.5 26 + 98.9997 16024855 271 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015301.txt b/Eawag/MSBNK-Eawag-EQ00015301.txt new file mode 100644 index 0000000000..4e5f32ecf9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015301.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00015301 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-3900000000-9d7ec72d84d124a02529 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.35 + 90.0371 C3H8NS+ 1 90.0372 -1.48 + 119.9934 C3H6NS2+ 1 119.9936 -1.59 + 163.0355 C5H11N2S2+ 1 163.0358 -2.17 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0494 8118862 133 + 90.0371 20771194 342 + 119.9934 13475144 221 + 163.0355 60662188 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015302.txt b/Eawag/MSBNK-Eawag-EQ00015302.txt new file mode 100644 index 0000000000..eb86b7659e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015302.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00015302 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-7900000000-41524a91c1050e8c57fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.52 + 90.0371 C3H8NS+ 1 90.0372 -1.4 + 119.9934 C3H6NS2+ 1 119.9936 -1.65 + 163.0355 C5H11N2S2+ 1 163.0358 -1.7 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0494 18008770 575 + 90.0371 19753900 631 + 119.9934 31256688 999 + 163.0355 14539842 464 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015303.txt b/Eawag/MSBNK-Eawag-EQ00015303.txt new file mode 100644 index 0000000000..afa28cf7c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015303.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00015303 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-9500000000-a55927cec4e0a8ff6e8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.78 + 76.9514 CHS2+ 1 76.9514 -0.27 + 90.0371 C3H8NS+ 1 90.0372 -1.57 + 119.9934 C3H6NS2+ 1 119.9936 -1.84 + 163.0354 C5H11N2S2+ 1 163.0358 -2.64 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.0494 30000736 999 + 76.9514 490960.9 16 + 90.0371 11911395 396 + 119.9934 25751368 857 + 163.0354 1889939.8 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015304.txt b/Eawag/MSBNK-Eawag-EQ00015304.txt new file mode 100644 index 0000000000..efd264ce0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015304.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00015304 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9200000000-17c18009e437b6b6cd1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.61 + 46.995 CH3S+ 1 46.995 -0.29 + 76.9513 CHS2+ 1 76.9514 -1.36 + 90.0371 C3H8NS+ 1 90.0372 -1.4 + 119.9934 C3H6NS2+ 1 119.9936 -1.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.0494 34908912 999 + 46.995 460862.7 13 + 76.9513 1114050.6 31 + 90.0371 4698018 134 + 119.9934 9751952 279 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015305.txt b/Eawag/MSBNK-Eawag-EQ00015305.txt new file mode 100644 index 0000000000..b347f8bcee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015305.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00015305 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-f94f1b85745d140a4ce1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.87 + 46.9949 CH3S+ 1 46.995 -1.67 + 76.9513 CHS2+ 1 76.9514 -1.56 + 90.037 C3H8NS+ 1 90.0372 -2.08 + 119.9934 C3H6NS2+ 1 119.9936 -1.97 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.0494 35819044 999 + 46.9949 689993.9 19 + 76.9513 2282708.8 63 + 90.037 2024876.8 56 + 119.9934 2539376 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015306.txt b/Eawag/MSBNK-Eawag-EQ00015306.txt new file mode 100644 index 0000000000..847ce22301 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015306.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00015306 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-9049550e446c7023ed46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.35 + 44.0494 C2H6N+ 1 44.0495 -1.69 + 46.9949 CH3S+ 1 46.995 -1.43 + 74.0057 C2H4NS+ 1 74.0059 -2.06 + 76.9513 CHS2+ 1 76.9514 -1.46 + 90.0371 C3H8NS+ 1 90.0372 -1.06 + 119.9935 C3H6NS2+ 1 119.9936 -0.89 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0338 478207.8 14 + 44.0494 33513832 999 + 46.9949 908743.1 27 + 74.0057 1060271.5 31 + 76.9513 3418096.2 101 + 90.0371 762561 22 + 119.9935 442483.7 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015307.txt b/Eawag/MSBNK-Eawag-EQ00015307.txt new file mode 100644 index 0000000000..36fd07698f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015307.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00015307 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-292e30ed4391eb866b78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.35 + 44.0494 C2H6N+ 1 44.0495 -1 + 46.9949 CH3S+ 1 46.995 -1.1 + 74.0059 C2H4NS+ 1 74.0059 -0.31 + 76.9514 CHS2+ 1 76.9514 -0.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.0338 579435.9 24 + 44.0494 23563096 999 + 46.9949 1590350.5 67 + 74.0059 2773578 117 + 76.9514 4374759 185 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015308.txt b/Eawag/MSBNK-Eawag-EQ00015308.txt new file mode 100644 index 0000000000..fe61aa938a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015308.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00015308 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-f3334e1c26b0dcdc2a0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.53 + 44.0494 C2H6N+ 1 44.0495 -0.91 + 44.9793 CHS+ 1 44.9793 -1.69 + 46.995 CH3S+ 1 46.995 -0.94 + 74.0059 C2H4NS+ 1 74.0059 -0.62 + 76.9514 CHS2+ 1 76.9514 -0.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.0338 967349.1 67 + 44.0494 14346843 999 + 44.9793 337147.9 23 + 46.995 1878707.1 130 + 74.0059 2656096.5 184 + 76.9514 4107374 286 +// diff --git a/Eawag/MSBNK-Eawag-EQ00015309.txt b/Eawag/MSBNK-Eawag-EQ00015309.txt new file mode 100644 index 0000000000..e0e7b9f066 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00015309.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00015309 +RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 153 +CH$NAME: Dazomet +CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H10N2S2 +CH$EXACT_MASS: 162.0285403 +CH$SMILES: CN1CN(C(=S)SC1)C +CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 +CH$LINK: CAS 533-74-4 +CH$LINK: CHEBI 75212 +CH$LINK: KEGG C18457 +CH$LINK: PUBCHEM CID:10788 +CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10332 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min +MS$FOCUSED_ION: BASE_PEAK 163.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-b30dd8e5639fa37f3a4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.08 + 44.0494 C2H6N+ 1 44.0495 -0.83 + 44.9793 CHS+ 1 44.9793 -0.68 + 46.995 CH3S+ 1 46.995 -0.78 + 74.0058 C2H4NS+ 1 74.0059 -0.82 + 76.9514 CHS2+ 1 76.9514 -0.86 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.0338 751254.8 95 + 44.0494 7857855.5 999 + 44.9793 891960 113 + 46.995 1977652.2 251 + 74.0058 2082851.6 264 + 76.9514 2324691.2 295 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016001.txt b/Eawag/MSBNK-Eawag-EQ00016001.txt new file mode 100644 index 0000000000..4038cdd308 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016001.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00016001 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-2790000000-a447cf539e557485730e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0444 C2H6NO+ 1 60.0444 -0.24 + 62.06 C2H8NO+ 1 62.06 -0.21 + 88.0393 C3H6NO2+ 1 88.0393 0.03 + 106.0499 ClH11N2O2+ 1 106.0504 -4.76 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.2 + 160.9792 C6H5Cl2N+ 2 160.9794 -1.04 + 182.024 C8H7ClN2O+ 1 182.0241 -0.75 + 187.9661 C7H4Cl2NO+ 1 187.9664 -1.91 + 216.9927 C8H7Cl2N2O+ 1 216.993 -1.26 + 218.0007 C8H8Cl2N2O+ 1 218.0008 -0.67 + 249.0191 C9H11Cl2N2O2+ 1 249.0192 -0.43 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 60.0444 5659061.5 73 + 62.06 15926796 208 + 88.0393 5036270.5 65 + 106.0499 972732.2 12 + 159.9715 28142996 367 + 160.9792 1866816 24 + 182.024 30267842 395 + 187.9661 1208613.5 15 + 216.9927 1173318.5 15 + 218.0007 2687165.2 35 + 249.0191 76441296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016002.txt b/Eawag/MSBNK-Eawag-EQ00016002.txt new file mode 100644 index 0000000000..8498764814 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016002.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00016002 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bu0-2910000000-e69da0cbe498a78f3755 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0444 C2H6NO+ 1 60.0444 0.01 + 62.06 C2H8NO+ 1 62.06 -0.08 + 88.0393 C3H6NO2+ 1 88.0393 -0.23 + 106.0499 ClH11N2O2+ 1 106.0504 -4.26 + 132.9609 C5H3Cl2+ 1 132.9606 2.12 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.11 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.09 + 182.024 C8H7ClN2O+ 1 182.0241 -0.58 + 216.9929 C8H7Cl2N2O+ 1 216.993 -0.56 + 218.0007 C8H8Cl2N2O+ 1 218.0008 -0.39 + 249.0192 C9H11Cl2N2O2+ 1 249.0192 -0.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 60.0444 10567133 185 + 62.06 15887607 278 + 88.0393 4607712 80 + 106.0499 1122041 19 + 132.9609 769390.3 13 + 159.9715 56908148 999 + 160.9793 7417266.5 130 + 182.024 46301576 812 + 216.9929 3632745.2 63 + 218.0007 2111663.8 37 + 249.0192 14895968 261 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016003.txt b/Eawag/MSBNK-Eawag-EQ00016003.txt new file mode 100644 index 0000000000..a038583297 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016003.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00016003 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bu0-1900000000-917d154c53b49760c0ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0444 C2H6NO+ 1 60.0444 -0.18 + 62.06 C2H8NO+ 1 62.06 -0.27 + 88.0393 C3H6NO2+ 1 88.0393 -0.49 + 123.9948 C6H3ClN+ 2 123.9949 -0.03 + 125.0026 C6H4ClN+ 2 125.0027 -0.31 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 + 153.0213 C7H6ClN2+ 1 153.0214 -0.57 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.3 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.47 + 165.0214 C8H6ClN2+ 1 165.0214 -0.23 + 181.0161 C8H6ClN2O+ 1 181.0163 -0.94 + 182.024 C8H7ClN2O+ 1 182.0241 -0.84 + 216.993 C8H7Cl2N2O+ 1 216.993 -0.06 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 60.0444 10400077 145 + 62.06 8074645 113 + 88.0393 1249739.5 17 + 123.9948 1219592.5 17 + 125.0026 3198316.2 44 + 132.9606 9145878 128 + 153.0213 3394433.8 47 + 159.9715 71235048 999 + 160.9793 19190034 269 + 165.0214 858558.7 12 + 181.0161 2471740.8 34 + 182.024 45194496 633 + 216.993 4368305.5 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016004.txt b/Eawag/MSBNK-Eawag-EQ00016004.txt new file mode 100644 index 0000000000..d5cfbb3086 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016004.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00016004 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06si-0900000000-cf66099aa2f3c349dd55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0287 C2H4NO+ 1 58.0287 -0.91 + 60.0444 C2H6NO+ 1 60.0444 -0.18 + 62.06 C2H8NO+ 1 62.06 -0.15 + 123.9949 C6H3ClN+ 2 123.9949 0.46 + 125.0027 C6H4ClN+ 2 125.0027 0.49 + 132.9606 C5H3Cl2+ 1 132.9606 -0.06 + 142.0055 C6H5ClNO+ 3 142.0054 0.48 + 153.0214 C7H6ClN2+ 1 153.0214 -0.07 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.01 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.18 + 165.0215 C8H6ClN2+ 1 165.0214 0.88 + 181.0163 C8H6ClN2O+ 1 181.0163 -0.1 + 182.024 C8H7ClN2O+ 1 182.0241 -0.58 + 216.9927 C8H7Cl2N2O+ 1 216.993 -1.26 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 58.0287 430689.8 10 + 60.0444 6149315.5 143 + 62.06 3556265.2 82 + 123.9949 3300921.5 76 + 125.0027 12411423 289 + 132.9606 30269238 705 + 142.0055 1103341.2 25 + 153.0214 11144036 259 + 159.9715 42847984 999 + 160.9793 23403278 545 + 165.0215 1338873.6 31 + 181.0163 6687594.5 155 + 182.024 18727898 436 + 216.9927 3329855.2 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016005.txt b/Eawag/MSBNK-Eawag-EQ00016005.txt new file mode 100644 index 0000000000..421e1038f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016005.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00016005 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-b3342e4efeb635f2b804 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0287 C2H4NO+ 1 58.0287 -0.78 + 60.0444 C2H6NO+ 1 60.0444 -0.31 + 62.0601 C2H8NO+ 1 62.06 1.02 + 72.9839 C3H2Cl+ 1 72.984 -0.33 + 82.9449 CHCl2+ 1 82.945 -0.7 + 90.0338 C6H4N+ 1 90.0338 -0.29 + 96.9839 C5H2Cl+ 1 96.984 -0.12 + 98.9996 C5H4Cl+ 1 98.9996 0.36 + 123.995 C6H3ClN+ 2 123.9949 0.83 + 125.0027 C6H4ClN+ 2 125.0027 0 + 126.0107 C6H5ClN+ 1 126.0105 1.6 + 127.0182 C6H6ClN+ 2 127.0183 -1.1 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 + 133.9683 C5H4Cl2+ 1 133.9685 -0.95 + 142.0054 C6H5ClNO+ 3 142.0054 -0.06 + 153.0213 C7H6ClN2+ 1 153.0214 -0.37 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.2 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.37 + 165.0214 C8H6ClN2+ 1 165.0214 0.23 + 181.0161 C8H6ClN2O+ 1 181.0163 -0.94 + 182.0241 C8H7ClN2O+ 1 182.0241 -0.33 + 216.9927 C8H7Cl2N2O+ 1 216.993 -1.47 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.0287 630433.1 14 + 60.0444 3426359 76 + 62.0601 984213.4 21 + 72.9839 1139791.8 25 + 82.9449 558499.4 12 + 90.0338 1246439.9 27 + 96.9839 611056.7 13 + 98.9996 856999.4 19 + 123.995 3795045 84 + 125.0027 22173838 495 + 126.0107 1474784.2 32 + 127.0182 733808.2 16 + 132.9606 44708500 999 + 133.9683 1113974.4 24 + 142.0054 991662.8 22 + 153.0213 17380526 388 + 159.9715 17722922 396 + 160.9793 22749820 508 + 165.0214 1274412.9 28 + 181.0161 7074667.5 158 + 182.0241 4755130.5 106 + 216.9927 1812859.4 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016006.txt b/Eawag/MSBNK-Eawag-EQ00016006.txt new file mode 100644 index 0000000000..0859828be6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016006.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ00016006 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-003r-1900000000-7281ae0f4a343f95287a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 0.86 + 60.0444 C2H6NO+ 1 60.0444 -0.05 + 63.0228 C5H3+ 1 63.0229 -1.33 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 82.945 CHCl2+ 1 82.945 0.5 + 90.0339 C6H4N+ 1 90.0338 0.89 + 96.9839 C5H2Cl+ 1 96.984 -0.75 + 97.9919 C5H3Cl+ 1 97.9918 1.64 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 106.945 C3HCl2+ 1 106.945 0.56 + 118.0522 C7H6N2+ 1 118.0525 -2.74 + 123.9948 C6H3ClN+ 2 123.9949 -0.28 + 125.0027 C6H4ClN+ 2 125.0027 0.3 + 126.0106 C6H5ClN+ 2 126.0105 0.57 + 127.0181 C6H6ClN+ 2 127.0183 -2 + 132.9606 C5H3Cl2+ 1 132.9606 -0.06 + 133.9685 C5H4Cl2+ 1 133.9685 0.42 + 139.9901 C3H6Cl2N2+ 2 139.9903 -1.08 + 142.0052 C6H5ClNO+ 3 142.0054 -1.35 + 153.0214 C7H6ClN2+ 1 153.0214 0.03 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.01 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.18 + 163.0055 C8H4ClN2+ 1 163.0058 -1.67 + 167.0007 C7H4ClN2O+ 1 167.0007 -0.05 + 181.0163 C8H6ClN2O+ 1 181.0163 0.07 + 182.0241 C8H7ClN2O+ 1 182.0241 -0.08 + 216.9926 C8H7Cl2N2O+ 1 216.993 -1.75 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 58.0288 1020875.1 19 + 60.0444 1700534.8 31 + 63.0228 1339731 25 + 72.9839 4889578.5 91 + 82.945 2750792.2 51 + 90.0339 4298447 80 + 96.9839 1603930.5 30 + 97.9919 557471.9 10 + 98.9996 3634475 68 + 106.945 1576875.6 29 + 118.0522 968756.9 18 + 123.9948 3553949.2 66 + 125.0027 27855960 523 + 126.0106 3892511.8 73 + 127.0181 767120.9 14 + 132.9606 53124284 999 + 133.9685 2631664.8 49 + 139.9901 598210.4 11 + 142.0052 843078.4 15 + 153.0214 18918282 355 + 159.9715 5697035 107 + 160.9793 17381386 326 + 163.0055 608058.6 11 + 167.0007 539630.7 10 + 181.0163 4468525.5 84 + 182.0241 1677279.1 31 + 216.9926 593776.9 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016007.txt b/Eawag/MSBNK-Eawag-EQ00016007.txt new file mode 100644 index 0000000000..2a86d7751c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016007.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ00016007 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-9800000000-6c4036b26b2bf79e87b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0287 C2H4NO+ 1 58.0287 -0.32 + 60.0443 C2H6NO+ 1 60.0444 -1.58 + 62.0151 C5H2+ 1 62.0151 -0.62 + 63.0229 C5H3+ 1 63.0229 -0.24 + 64.0181 C4H2N+ 1 64.0182 -0.52 + 72.9839 C3H2Cl+ 1 72.984 -0.23 + 76.0181 C5H2N+ 1 76.0182 -0.89 + 78.0337 C5H4N+ 1 78.0338 -1.83 + 81.0334 C5H5O+ 1 81.0335 -1.11 + 82.945 CHCl2+ 1 82.945 -0.06 + 89.0258 C6H3N+ 1 89.026 -1.87 + 90.0339 C6H4N+ 1 90.0338 0.39 + 91.0416 C6H5N+ 1 91.0417 -0.26 + 96.984 C5H2Cl+ 1 96.984 0.04 + 97.9917 C5H3Cl+ 1 97.9918 -0.46 + 98.9996 C5H4Cl+ 1 98.9996 0.05 + 106.945 C3HCl2+ 1 106.945 0.2 + 108.0446 C6H6NO+ 2 108.0444 1.53 + 108.9837 C6H2Cl+ 1 108.984 -2.42 + 111.9949 C5H3ClN+ 2 111.9949 0.2 + 117.0447 C7H5N2+ 1 117.0447 0.06 + 118.0526 C7H6N2+ 1 118.0525 0.1 + 123.9949 C6H3ClN+ 2 123.9949 0.58 + 125.0027 C6H4ClN+ 2 125.0027 0.18 + 126.0105 C6H5ClN+ 2 126.0105 -0.03 + 132.9606 C5H3Cl2+ 1 132.9606 -0.17 + 133.9682 C5H4Cl2+ 1 133.9685 -1.63 + 139.0056 C6H4ClN2+ 2 139.0058 -1.26 + 139.9902 C3H6Cl2N2+ 2 139.9903 -0.64 + 153.0214 C7H6ClN2+ 1 153.0214 -0.27 + 160.9792 C6H5Cl2N+ 2 160.9794 -0.85 + 181.0161 C8H6ClN2O+ 1 181.0163 -1.19 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 58.0287 1122349.2 44 + 60.0443 450694 17 + 62.0151 1456976.8 57 + 63.0229 7702884 302 + 64.0181 596130.1 23 + 72.9839 18190918 714 + 76.0181 435646 17 + 78.0337 420580.8 16 + 81.0334 1165895.5 45 + 82.945 8405734 330 + 89.0258 454860.6 17 + 90.0339 11481472 450 + 91.0416 1780715.8 69 + 96.984 3700787.5 145 + 97.9917 1181017.4 46 + 98.9996 11480264 450 + 106.945 3614153.5 141 + 108.0446 645610.5 25 + 108.9837 517080.4 20 + 111.9949 501690.5 19 + 117.0447 1793971.5 70 + 118.0526 3344048.8 131 + 123.9949 1184042.5 46 + 125.0027 13912714 546 + 126.0105 2734212.5 107 + 132.9606 25442068 999 + 133.9682 1395397 54 + 139.0056 566147.1 22 + 139.9902 742672.1 29 + 153.0214 6300953.5 247 + 160.9792 3022468.8 118 + 181.0161 556395.8 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016008.txt b/Eawag/MSBNK-Eawag-EQ00016008.txt new file mode 100644 index 0000000000..45c0d5240e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016008.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ00016008 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0231-9200000000-3b79cca0b1b93bd821fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 -0.12 + 58.0287 C2H4NO+ 1 58.0287 -0.32 + 61.0072 C5H+ 1 61.0073 -0.96 + 61.9791 CHClN+ 1 61.9792 -2.02 + 62.0151 C5H2+ 1 62.0151 -0.26 + 63.0229 C5H3+ 1 63.0229 -0.3 + 64.0182 C4H2N+ 1 64.0182 0.44 + 65.0386 C5H5+ 1 65.0386 0.22 + 72.9839 C3H2Cl+ 1 72.984 -0.33 + 74.015 C6H2+ 1 74.0151 -1.75 + 76.0181 C5H2N+ 1 76.0182 -1.29 + 78.0337 C5H4N+ 1 78.0338 -2.12 + 81.0335 C5H5O+ 1 81.0335 0.67 + 82.945 CHCl2+ 1 82.945 -0.33 + 88.0182 C6H2N+ 1 88.0182 -0.02 + 90.0338 C6H4N+ 1 90.0338 0.22 + 91.0417 C6H5N+ 1 91.0417 0.08 + 96.9839 C5H2Cl+ 1 96.984 -0.12 + 97.9917 C5H3Cl+ 1 97.9918 -0.3 + 98.9996 C5H4Cl+ 1 98.9996 -0.18 + 100.0181 C7H2N+ 1 100.0182 -0.85 + 106.945 C3HCl2+ 1 106.945 -0.15 + 108.0443 C6H6NO+ 1 108.0444 -0.88 + 108.9842 C6H2Cl+ 1 108.984 2.34 + 111.9949 C5H3ClN+ 2 111.9949 0 + 117.0445 C7H5N2+ 1 117.0447 -1.57 + 118.0525 C7H6N2+ 1 118.0525 -0.74 + 125.0027 C6H4ClN+ 2 125.0027 -0.19 + 126.0109 C6H5ClN+ 1 126.0105 2.81 + 132.9606 C5H3Cl2+ 1 132.9606 -0.4 + 153.0213 C7H6ClN2+ 1 153.0214 -0.97 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 52.0182 478840.3 12 + 58.0287 2260410.8 59 + 61.0072 1153171.1 30 + 61.9791 1031259.4 27 + 62.0151 4967488 131 + 63.0229 20927122 553 + 64.0182 2417927.8 63 + 65.0386 888333.4 23 + 72.9839 37751632 999 + 74.015 1292749.9 34 + 76.0181 1988134.5 52 + 78.0337 502169.3 13 + 81.0335 1104932.4 29 + 82.945 13341207 353 + 88.0182 444141.4 11 + 90.0338 13043460 345 + 91.0417 3531455.8 93 + 96.9839 5955065 157 + 97.9917 948185.7 25 + 98.9996 13394628 354 + 100.0181 562592.4 14 + 106.945 5119694 135 + 108.0443 526876.2 13 + 108.9842 727011.4 19 + 111.9949 659350.2 17 + 117.0445 1036544.4 27 + 118.0525 3660759.8 96 + 125.0027 5059052.5 133 + 126.0109 854344.4 22 + 132.9606 8746173 231 + 153.0213 1571975.9 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016009.txt b/Eawag/MSBNK-Eawag-EQ00016009.txt new file mode 100644 index 0000000000..8c03738797 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016009.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ00016009 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min +MS$FOCUSED_ION: BASE_PEAK 249.0193 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-9000000000-864c711d5d16bf3a463a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 -0.05 + 58.0287 C2H4NO+ 1 58.0287 -0.06 + 61.0073 C5H+ 1 61.0073 0.42 + 61.9792 CHClN+ 1 61.9792 0.26 + 62.0151 C5H2+ 1 62.0151 -0.07 + 63.0229 C5H3+ 1 63.0229 -0.17 + 64.0182 C4H2N+ 1 64.0182 0.2 + 64.0307 C5H4+ 1 64.0308 -0.56 + 65.0386 C5H5+ 1 65.0386 0.57 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 74.0151 C6H2+ 1 74.0151 -0.41 + 75.0228 C6H3+ 1 75.0229 -1.2 + 76.0181 C5H2N+ 1 76.0182 -0.49 + 81.0337 C5H5O+ 2 81.0335 2.56 + 82.945 CHCl2+ 1 82.945 0.04 + 84.984 C4H2Cl+ 1 84.984 0.3 + 89.0261 C6H3N+ 1 89.026 1.3 + 90.0338 C6H4N+ 1 90.0338 0.05 + 91.0417 C6H5N+ 1 91.0417 0 + 96.984 C5H2Cl+ 1 96.984 0.35 + 98.9996 C5H4Cl+ 1 98.9996 0.13 + 106.9451 C3HCl2+ 1 106.945 0.7 + 108.9843 C6H2Cl+ 1 108.984 2.97 + 118.0525 C7H6N2+ 1 118.0525 -0.8 + 125.0026 C6H4ClN+ 2 125.0027 -0.31 + 132.9605 C5H3Cl2+ 1 132.9606 -1.09 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 52.0182 836941.1 23 + 58.0287 1221590.4 33 + 61.0073 2263119.8 62 + 61.9792 1556816 43 + 62.0151 8363424.5 232 + 63.0229 21915784 608 + 64.0182 3066738.8 85 + 64.0307 865237.5 24 + 65.0386 416647.3 11 + 72.9839 35996024 999 + 74.0151 2238545.5 62 + 75.0228 994254.1 27 + 76.0181 2514600 69 + 81.0337 418254.3 11 + 82.945 11073126 307 + 84.984 454270.1 12 + 89.0261 416435.7 11 + 90.0338 5559113.5 154 + 91.0417 3108478.8 86 + 96.984 3693950.2 102 + 98.9996 5815151 161 + 106.9451 3710589.8 102 + 108.9843 485201.9 13 + 118.0525 1441660.6 40 + 125.0026 845968.4 23 + 132.9605 1603614 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016051.txt b/Eawag/MSBNK-Eawag-EQ00016051.txt new file mode 100644 index 0000000000..c3262c86a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016051.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00016051 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.879 min +MS$FOCUSED_ION: BASE_PEAK 190.9285 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 998182.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0920000000-9954baf08cc8f6810aa4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9726 C6H4Cl2N- 2 159.9726 -0.47 + 214.9778 C8H5Cl2N2O- 1 214.9784 -2.88 + 231.9811 C8H6Cl2N2O2- 1 231.9812 -0.2 + 247.0047 C9H9Cl2N2O2- 1 247.0047 0.09 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 159.9726 345938 999 + 214.9778 18638.3 53 + 231.9811 18832.1 54 + 247.0047 43746 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016052.txt b/Eawag/MSBNK-Eawag-EQ00016052.txt new file mode 100644 index 0000000000..b7fdda2433 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016052.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00016052 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.879 min +MS$FOCUSED_ION: BASE_PEAK 190.9285 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 998182.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0910000000-a61275291984dcf9a6f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9725 C6H4Cl2N- 2 159.9726 -0.57 + 185.9518 C7H2Cl2NO- 1 185.9519 -0.71 + 214.9781 C8H5Cl2N2O- 1 214.9784 -1.39 + 231.9808 C8H6Cl2N2O2- 1 231.9812 -1.59 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 159.9725 315202.4 999 + 185.9518 9186.5 29 + 214.9781 29088.7 92 + 231.9808 21154.3 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016053.txt b/Eawag/MSBNK-Eawag-EQ00016053.txt new file mode 100644 index 0000000000..348384a753 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016053.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00016053 +RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 160 +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.0119329 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.879 min +MS$FOCUSED_ION: BASE_PEAK 190.9285 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 998182.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0920000000-364631eee72b6be840e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9725 C6H4Cl2N- 2 159.9726 -0.57 + 214.9783 C8H5Cl2N2O- 1 214.9784 -0.54 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 159.9725 143450.1 999 + 214.9783 36087.9 251 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016101.txt b/Eawag/MSBNK-Eawag-EQ00016101.txt new file mode 100644 index 0000000000..e7da9d30f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016101.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00016101 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-6900000000-a6216b32b93e1e4860e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -0.61 + 199.0631 C9H12ClN2O+ 1 199.0633 -0.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0443 149039616 773 + 199.0631 192470096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016102.txt b/Eawag/MSBNK-Eawag-EQ00016102.txt new file mode 100644 index 0000000000..7216ea628f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016102.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00016102 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dj-9500000000-0c39e2e0f883cb903041 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.29 + 154.0055 C7H5ClNO+ 1 154.0054 0.38 + 199.0632 C9H12ClN2O+ 1 199.0633 -0.21 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0444 206075984 999 + 154.0055 2847468.2 13 + 199.0632 128634560 623 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016103.txt b/Eawag/MSBNK-Eawag-EQ00016103.txt new file mode 100644 index 0000000000..04d1ad19c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016103.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00016103 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-538b7a8b57fa8a4aec19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.39 + 126.0105 C6H5ClN+ 2 126.0105 -0.09 + 154.0054 C7H5ClNO+ 1 154.0054 -0.31 + 199.0632 C9H12ClN2O+ 1 199.0633 -0.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0444 237163728 999 + 126.0105 7721454.5 32 + 154.0054 6329182 26 + 199.0632 15404980 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016104.txt b/Eawag/MSBNK-Eawag-EQ00016104.txt new file mode 100644 index 0000000000..e132a06c23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016104.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00016104 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-1e19a0be32f23a998c14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -0.61 + 126.0105 C6H5ClN+ 2 126.0105 -0.09 + 154.0054 C7H5ClNO+ 1 154.0054 0.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0443 206363040 999 + 126.0105 20755116 100 + 154.0054 3640891.8 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016105.txt b/Eawag/MSBNK-Eawag-EQ00016105.txt new file mode 100644 index 0000000000..a14ecc4573 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016105.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00016105 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-49bf30c41efacdae68cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.15 + 72.0444 C3H6NO+ 1 72.0444 -0.29 + 98.9996 C5H4Cl+ 1 98.9996 -0.18 + 126.0105 C6H5ClN+ 2 126.0105 -0.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0131 2240667.2 13 + 72.0444 166600352 999 + 98.9996 3085193.8 18 + 126.0105 20398966 122 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016106.txt b/Eawag/MSBNK-Eawag-EQ00016106.txt new file mode 100644 index 0000000000..b1712dae68 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016106.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00016106 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-cf3c0c600fef3cc24dfa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.33 + 72.0444 C3H6NO+ 1 72.0444 -0.29 + 98.9996 C5H4Cl+ 1 98.9996 0.13 + 126.0105 C6H5ClN+ 2 126.0105 0.21 + 129.0101 C6H6ClO+ 1 129.0102 -0.46 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0131 4217676.5 28 + 72.0444 145840960 999 + 98.9996 9479743 64 + 126.0105 15691542 107 + 129.0101 1541368.6 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016107.txt b/Eawag/MSBNK-Eawag-EQ00016107.txt new file mode 100644 index 0000000000..3dcf71de74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016107.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00016107 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-eb58c860f553763e6a25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.19 + 72.0444 C3H6NO+ 1 72.0444 -0.39 + 72.984 C3H2Cl+ 1 72.984 0.92 + 75.0229 C6H3+ 1 75.0229 -0.69 + 90.0337 C6H4N+ 1 90.0338 -0.89 + 91.0416 C6H5N+ 1 91.0417 -0.51 + 98.9996 C5H4Cl+ 1 98.9996 -0.18 + 126.0106 C6H5ClN+ 2 126.0105 1.06 + 129.0103 C6H6ClO+ 1 129.0102 0.84 + 139.006 C6H4ClN2+ 1 139.0058 1.59 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0131 6051303 78 + 72.0444 76917160 999 + 72.984 2259656 29 + 75.0229 3973871 51 + 90.0337 1049646.4 13 + 91.0416 1158940.9 15 + 98.9996 19058744 247 + 126.0106 4870719 63 + 129.0103 1162845.5 15 + 139.006 1349953.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016108.txt b/Eawag/MSBNK-Eawag-EQ00016108.txt new file mode 100644 index 0000000000..21ef93cd72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016108.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00016108 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-ba7afc1b5b06e53fe871 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.13 + 63.0228 C5H3+ 1 63.0229 -1.57 + 72.0444 C3H6NO+ 1 72.0444 -0.39 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.0149 C6H2+ 1 74.0151 -2.06 + 75.0228 C6H3+ 1 75.0229 -1.09 + 90.034 C6H4N+ 1 90.0338 1.57 + 91.0413 C6H5N+ 1 91.0417 -3.44 + 98.9995 C5H4Cl+ 1 98.9996 -0.56 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0131 7577324.5 240 + 63.0228 1112691.5 35 + 72.0444 31476298 999 + 72.984 6879721 218 + 74.0149 1848173.8 58 + 75.0228 6864173.5 217 + 90.034 420479.9 13 + 91.0413 1163451.6 36 + 98.9995 15174632 481 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016109.txt b/Eawag/MSBNK-Eawag-EQ00016109.txt new file mode 100644 index 0000000000..4b8c940ead --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016109.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00016109 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.931 min +MS$FOCUSED_ION: BASE_PEAK 199.0633 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1049607701.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-f929f98aa31f71cd330a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.42 + 56.0131 C2H2NO+ 1 56.0131 -0.15 + 63.0229 C5H3+ 1 63.0229 0.25 + 72.0444 C3H6NO+ 1 72.0444 -0.29 + 72.9839 C3H2Cl+ 1 72.984 -0.23 + 74.0151 C6H2+ 1 74.0151 -0.2 + 75.0229 C6H3+ 1 75.0229 -0.89 + 91.0416 C6H5N+ 1 91.0417 -0.76 + 98.9996 C5H4Cl+ 1 98.9996 -0.18 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0151 814597.4 62 + 56.0131 6590429.5 508 + 63.0229 2969665.2 229 + 72.0444 12948954 999 + 72.9839 12321726 950 + 74.0151 5786301 446 + 75.0229 9244943 713 + 91.0416 812221.4 62 + 98.9996 8790232 678 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016151.txt b/Eawag/MSBNK-Eawag-EQ00016151.txt new file mode 100644 index 0000000000..ee445d3817 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016151.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00016151 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.950 min +MS$FOCUSED_ION: BASE_PEAK 116.9286 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0487 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7955127.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-a8c1c9bf51500ad164ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0116 C6H5ClN- 2 126.0116 0.25 + 151.9908 C7H3ClNO- 1 151.9909 -0.29 + 197.0486 C9H10ClN2O- 1 197.0487 -0.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 126.0116 50290.1 16 + 151.9908 925817.8 305 + 197.0486 3026478.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016152.txt b/Eawag/MSBNK-Eawag-EQ00016152.txt new file mode 100644 index 0000000000..d023c008a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016152.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00016152 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.950 min +MS$FOCUSED_ION: BASE_PEAK 116.9286 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0487 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7955127.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6t-0900000000-0b01c9e4dab6844a667d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0143 C7H2NO- 2 116.0142 1.37 + 126.0116 C6H5ClN- 2 126.0116 -0.05 + 151.9908 C7H3ClNO- 1 151.9909 -0.39 + 197.0486 C9H10ClN2O- 1 197.0487 -0.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 116.0143 36174.6 14 + 126.0116 77009.8 30 + 151.9908 1290781.2 516 + 197.0486 2496448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016153.txt b/Eawag/MSBNK-Eawag-EQ00016153.txt new file mode 100644 index 0000000000..13d89debaa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016153.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00016153 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.950 min +MS$FOCUSED_ION: BASE_PEAK 116.9286 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0487 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7955127.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-d60fb84d434797e75ef1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0143 C7H2NO- 2 116.0142 0.78 + 126.0116 C6H5ClN- 2 126.0116 -0.29 + 151.9908 C7H3ClNO- 1 151.9909 -0.39 + 197.0487 C9H10ClN2O- 1 197.0487 -0.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 116.0143 140258.8 86 + 126.0116 91669.4 56 + 151.9908 1628078.4 999 + 197.0487 606735.9 372 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016154.txt b/Eawag/MSBNK-Eawag-EQ00016154.txt new file mode 100644 index 0000000000..1f95e31d50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016154.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00016154 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.950 min +MS$FOCUSED_ION: BASE_PEAK 116.9286 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0487 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7955127.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-fbc27e7e05a847483953 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -1.1 + 116.0143 C7H2NO- 2 116.0142 0.78 + 126.0115 C6H5ClN- 2 126.0116 -0.48 + 151.9908 C7H3ClNO- 1 151.9909 -0.19 + 154.0064 C7H5ClNO- 1 154.0065 -0.6 + 197.0487 C9H10ClN2O- 1 197.0487 -0.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.9985 10592.1 14 + 116.0143 170804.7 239 + 126.0115 42085.1 58 + 151.9908 713153.8 999 + 154.0064 10330.5 14 + 197.0487 76721.6 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016155.txt b/Eawag/MSBNK-Eawag-EQ00016155.txt new file mode 100644 index 0000000000..288422a630 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016155.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00016155 +RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 161 +CH$NAME: Monuron +CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11ClN2O +CH$EXACT_MASS: 198.0559907 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 150-68-5 +CH$LINK: CHEBI 38214 +CH$LINK: KEGG C19087 +CH$LINK: PUBCHEM CID:8800 +CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8470 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.950 min +MS$FOCUSED_ION: BASE_PEAK 116.9286 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0487 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7955127.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-1900000000-b5fce1b02178bb1cb67b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.29 + 74.0036 C5N- 1 74.0036 0.07 + 88.0193 C6H2N- 1 88.0193 0.32 + 116.0143 C7H2NO- 2 116.0142 1.05 + 126.0115 C6H5ClN- 2 126.0116 -0.41 + 151.9908 C7H3ClNO- 1 151.9909 -0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.9985 23204 146 + 74.0036 8631 54 + 88.0193 4850.7 30 + 116.0143 106490.5 671 + 126.0115 19195.5 120 + 151.9908 158491.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016251.txt b/Eawag/MSBNK-Eawag-EQ00016251.txt new file mode 100644 index 0000000000..d4137a14f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016251.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00016251 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-9f10a985200ea3c802cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 247.0324 C12H5F2N2O2- 1 247.0325 -0.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 247.0324 212975328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016252.txt b/Eawag/MSBNK-Eawag-EQ00016252.txt new file mode 100644 index 0000000000..5942e6f9ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016252.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00016252 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-9f10a985200ea3c802cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 247.0324 C12H5F2N2O2- 1 247.0325 -0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 247.0324 211434752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016253.txt b/Eawag/MSBNK-Eawag-EQ00016253.txt new file mode 100644 index 0000000000..f801da11d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016253.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00016253 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0190000000-bedfb45da392ab6e161c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0349 C9H4N- 1 126.0349 -0.11 + 153.0461 C10H5N2- 1 153.0458 1.56 + 179.0251 C11H3N2O- 1 179.0251 -0.08 + 180.0329 C11H4N2O- 1 180.0329 -0.14 + 181.0407 C11H5N2O- 1 181.0407 0.05 + 197.0358 C11H5N2O2- 1 197.0357 0.66 + 199.0316 C11H4FN2O- 2 199.0313 1.67 + 247.0325 C12H5F2N2O2- 1 247.0325 0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 126.0349 2844155 19 + 153.0461 1448471.4 9 + 179.0251 2035063.2 14 + 180.0329 5923026.5 40 + 181.0407 10793829 74 + 197.0358 1572188 10 + 199.0316 1480269.2 10 + 247.0325 144738176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016254.txt b/Eawag/MSBNK-Eawag-EQ00016254.txt new file mode 100644 index 0000000000..03ae3f1779 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016254.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00016254 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000t-0960000000-46a8db84e20c7450979c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -1.41 + 89.0146 C5HN2- 1 89.0145 0.4 + 126.0349 C9H4N- 1 126.0349 0.08 + 127.0298 C8H3N2- 1 127.0302 -2.72 + 151.0301 C10H3N2- 1 151.0302 -0.61 + 153.0458 C10H5N2- 1 153.0458 -0.33 + 169.0408 C10H5N2O- 1 169.0407 0.48 + 179.0252 C11H3N2O- 1 179.0251 0.69 + 180.0329 C11H4N2O- 1 180.0329 -0.14 + 181.0407 C11H5N2O- 1 181.0407 -0.2 + 183.0362 C11H4FN2- 1 183.0364 -1.25 + 197.0357 C11H5N2O2- 1 197.0357 0.27 + 199.0314 C11H4FN2O- 1 199.0313 0.68 + 247.0324 C12H5F2N2O2- 1 247.0325 -0.22 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0144 814014.6 18 + 89.0146 1489522.2 33 + 126.0349 13189283 299 + 127.0298 670183.6 15 + 151.0301 4300235.5 97 + 153.0458 2509656.2 56 + 169.0408 4546159 103 + 179.0252 2950796.8 66 + 180.0329 16849956 382 + 181.0407 7997893.5 181 + 183.0362 546858.5 12 + 197.0357 3338041 75 + 199.0314 1967892.6 44 + 247.0324 44026456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016255.txt b/Eawag/MSBNK-Eawag-EQ00016255.txt new file mode 100644 index 0000000000..ccba2bce9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016255.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ00016255 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fai-1900000000-74649c94687ec23cbea8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.06 + 64.0066 C3N2- 1 64.0067 -0.81 + 65.0145 C3HN2- 1 65.0145 -0.35 + 70.9939 C3FO- 1 70.9939 0.02 + 89.0145 C5HN2- 1 89.0145 -0.37 + 89.0397 C7H5- 1 89.0397 0.16 + 94.9936 C5FO- 1 94.9939 -3.24 + 114.0349 C8H4N- 1 114.0349 -0.25 + 115.0301 C7H3N2- 1 115.0302 -1.01 + 124.0194 C9H2N- 1 124.0193 1.21 + 126.0349 C9H4N- 1 126.0349 0.2 + 127.0305 C8H3N2- 1 127.0302 2.33 + 141.0459 C9H5N2- 1 141.0458 0.58 + 151.0302 C10H3N2- 1 151.0302 -0.11 + 152.0379 C10H4N2- 1 152.038 -0.67 + 153.0458 C10H5N2- 1 153.0458 -0.13 + 163.0298 C11H3N2- 1 163.0302 -2.1 + 169.0407 C10H5N2O- 1 169.0407 0.03 + 170.0247 C10H4NO2- 1 170.0248 -0.18 + 179.025 C11H3N2O- 1 179.0251 -0.42 + 180.0329 C11H4N2O- 1 180.0329 -0.23 + 181.0407 C11H5N2O- 1 181.0407 -0.37 + 197.0353 C11H5N2O2- 1 197.0357 -1.74 + 199.0311 C11H4FN2O- 1 199.0313 -0.93 + 247.0324 C12H5F2N2O2- 1 247.0325 -0.22 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 50.0035 1947000.6 107 + 64.0066 284937.9 15 + 65.0145 1096961.6 60 + 70.9939 1400442.6 77 + 89.0145 2268529 125 + 89.0397 1313377.2 72 + 94.9936 639784.1 35 + 114.0349 444350.3 24 + 115.0301 276659.2 15 + 124.0194 547522.2 30 + 126.0349 17955436 993 + 127.0305 886681.6 49 + 141.0459 1376749 76 + 151.0302 6163246.5 340 + 152.0379 3434612 189 + 153.0458 1802146.8 99 + 163.0298 187404.7 10 + 169.0407 8923178 493 + 170.0247 229143 12 + 179.025 1708609.9 94 + 180.0329 18061222 999 + 181.0407 2076865.8 114 + 197.0353 1327075.5 73 + 199.0311 648804.9 35 + 247.0324 5797864 320 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016256.txt b/Eawag/MSBNK-Eawag-EQ00016256.txt new file mode 100644 index 0000000000..3a660cabd9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016256.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00016256 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ugi-2900000000-271480cdb1e1b23e230a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -3.52 + 64.0066 C3N2- 1 64.0067 -2.12 + 65.0145 C3HN2- 1 65.0145 -1.06 + 65.9984 C3NO- 1 65.9985 -2.61 + 70.9938 C3FO- 1 70.9939 -0.41 + 89.0145 C5HN2- 1 89.0145 -0.29 + 89.0397 C7H5- 1 89.0397 0.08 + 94.994 C5FO- 1 94.9939 1.58 + 115.0301 C7H3N2- 1 115.0302 -0.35 + 124.0194 C9H2N- 1 124.0193 0.77 + 126.0349 C9H4N- 1 126.0349 -0.05 + 127.0301 C8H3N2- 1 127.0302 -0.56 + 141.0459 C9H5N2- 1 141.0458 0.37 + 151.0301 C10H3N2- 1 151.0302 -0.31 + 152.0379 C10H4N2- 1 152.038 -0.77 + 153.0456 C10H5N2- 1 153.0458 -1.43 + 169.0407 C10H5N2O- 1 169.0407 -0.24 + 180.0329 C11H4N2O- 1 180.0329 -0.31 + 247.0326 C12H5F2N2O2- 1 247.0325 0.4 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 50.0034 4437580.5 342 + 64.0066 494553.3 38 + 65.0145 1757939.5 135 + 65.9984 320837.9 24 + 70.9938 1933885.1 149 + 89.0145 2337970.8 180 + 89.0397 1635611.6 126 + 94.994 426408.2 32 + 115.0301 651222.4 50 + 124.0194 1195154.8 92 + 126.0349 12938362 999 + 127.0301 1111612.5 85 + 141.0459 2723114.8 210 + 151.0301 4558650 351 + 152.0379 8550238 660 + 153.0456 818706.6 63 + 169.0407 6957456.5 537 + 180.0329 12571631 970 + 247.0326 432269.6 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016257.txt b/Eawag/MSBNK-Eawag-EQ00016257.txt new file mode 100644 index 0000000000..fe48f6b114 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016257.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00016257 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9700000000-2a548e71124039e767ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.06 + 62.0036 C4N- 1 62.0036 -0.11 + 64.0066 C3N2- 1 64.0067 -1.29 + 65.0145 C3HN2- 1 65.0145 -0.82 + 65.9984 C3NO- 1 65.9985 -1.91 + 70.9939 C3FO- 1 70.9939 0.02 + 73.0084 C6H- 1 73.0084 -0.18 + 74.0036 C5N- 1 74.0036 -0.13 + 89.0145 C5HN2- 1 89.0145 0.06 + 89.0397 C7H5- 1 89.0397 0.68 + 98.0037 C7N- 1 98.0036 0.88 + 115.0302 C7H3N2- 1 115.0302 0.05 + 124.0189 C9H2N- 1 124.0193 -2.92 + 126.035 C9H4N- 1 126.0349 0.68 + 127.0303 C8H3N2- 1 127.0302 0.76 + 141.0459 C9H5N2- 1 141.0458 0.47 + 151.0299 C10H3N2- 1 151.0302 -1.63 + 152.038 C10H4N2- 1 152.038 0.03 + 169.0405 C10H5N2O- 1 169.0407 -1.33 + 180.0329 C11H4N2O- 1 180.0329 -0.14 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0035 7750617 999 + 62.0036 155132.9 19 + 64.0066 618574.5 79 + 65.0145 2586574.5 333 + 65.9984 307515.6 39 + 70.9939 1073440.6 138 + 73.0084 436822.6 56 + 74.0036 719626.3 92 + 89.0145 1209854.8 155 + 89.0397 1257427.6 162 + 98.0037 725506.9 93 + 115.0302 1172993.1 151 + 124.0189 570822.5 73 + 126.035 1800980.5 232 + 127.0303 619828.4 79 + 141.0459 1321656.4 170 + 151.0299 715007.3 92 + 152.038 4557241.5 587 + 169.0405 1008617.2 130 + 180.0329 1412823.2 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016258.txt b/Eawag/MSBNK-Eawag-EQ00016258.txt new file mode 100644 index 0000000000..a828dba1ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016258.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00016258 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9100000000-483fe8f724e6416371fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.37 + 62.0034 C4N- 1 62.0036 -3.31 + 64.0067 C3N2- 1 64.0067 -0.57 + 64.0191 C4H2N- 1 64.0193 -2.4 + 65.0145 C3HN2- 1 65.0145 -1.06 + 65.9984 C3NO- 1 65.9985 -1.33 + 70.9939 C3FO- 1 70.9939 -0.09 + 73.0084 C6H- 1 73.0084 0.76 + 74.0036 C5N- 1 74.0036 -0.65 + 89.0397 C7H5- 1 89.0397 -0.01 + 98.0037 C7N- 1 98.0036 1.19 + 115.0301 C7H3N2- 1 115.0302 -0.28 + 139.0303 C9H3N2- 1 139.0302 1.21 + 141.0453 C9H5N2- 1 141.0458 -3.85 + 152.0377 C10H4N2- 1 152.038 -1.68 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0035 7414890.5 999 + 62.0034 191067.9 25 + 64.0067 725243.2 97 + 64.0191 250705.3 33 + 65.0145 1681970.9 226 + 65.9984 331100.3 44 + 70.9939 575699.4 77 + 73.0084 770153.4 103 + 74.0036 1193232.8 160 + 89.0397 456544 61 + 98.0037 768432.6 103 + 115.0301 1045922.9 140 + 139.0303 355520.9 47 + 141.0453 139076.5 18 + 152.0377 911567.9 122 +// diff --git a/Eawag/MSBNK-Eawag-EQ00016259.txt b/Eawag/MSBNK-Eawag-EQ00016259.txt new file mode 100644 index 0000000000..00a9a60e0d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00016259.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00016259 +RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 162 +CH$NAME: Fludioxonil +CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H6F2N2O2 +CH$EXACT_MASS: 248.0397339 +CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N +CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +CH$LINK: CAS 131341-86-1 +CH$LINK: CHEBI 81763 +CH$LINK: KEGG C18462 +CH$LINK: PUBCHEM CID:86398 +CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77916 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min +MS$FOCUSED_ION: BASE_PEAK 247.0323 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9000000000-301b311de5205ce12b17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.21 + 64.0066 C3N2- 1 64.0067 -2 + 64.0192 C4H2N- 1 64.0193 -0.73 + 65.0145 C3HN2- 1 65.0145 -0.12 + 70.9937 C3FO- 1 70.9939 -1.92 + 73.0083 C6H- 1 73.0084 -0.6 + 74.0036 C5N- 1 74.0036 -0.44 + 88.0191 C6H2N- 1 88.0193 -2.19 + 89.0145 C5HN2- 1 89.0145 -0.46 + 98.0034 C7N- 1 98.0036 -2.08 + 115.0299 C7H3N2- 1 115.0302 -2.08 + 139.0301 C9H3N2- 1 139.0302 -0.32 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0035 6548621.5 999 + 64.0066 394987.7 60 + 64.0192 216266.8 32 + 65.0145 1221788.1 186 + 70.9937 198906.4 30 + 73.0083 983380.5 150 + 74.0036 1805178.9 275 + 88.0191 201884.3 30 + 89.0145 435112.7 66 + 98.0034 609257.1 92 + 115.0299 341506.8 52 + 139.0301 226073 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021051.txt b/Eawag/MSBNK-Eawag-EQ00021051.txt new file mode 100644 index 0000000000..936d95625d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021051.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00021051 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-317eef9d797f5d8366ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.98 C6H2ClO- 1 124.98 0.17 + 160.9567 C6H3Cl2O- 1 160.9566 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.98 587357.2 92 + 160.9567 6359432.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021052.txt b/Eawag/MSBNK-Eawag-EQ00021052.txt new file mode 100644 index 0000000000..bd3c2441cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021052.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00021052 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-a36781c1f389cb384c05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.98 C6H2ClO- 1 124.98 0.48 + 160.9567 C6H3Cl2O- 1 160.9566 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.98 593849.5 100 + 160.9567 5882137.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021053.txt b/Eawag/MSBNK-Eawag-EQ00021053.txt new file mode 100644 index 0000000000..6e30ae0524 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021053.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00021053 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-df8365480148f35d3bd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0033 C6HO- 1 89.0033 0.52 + 124.98 C6H2ClO- 1 124.98 0.17 + 160.9566 C6H3Cl2O- 1 160.9566 -0.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 89.0033 83994.2 26 + 124.98 1256565 392 + 160.9566 3196969.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021054.txt b/Eawag/MSBNK-Eawag-EQ00021054.txt new file mode 100644 index 0000000000..a692b7c281 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021054.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00021054 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-1900000000-9a45f354f4fe6ff20990 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0033 C6HO- 1 89.0033 0.52 + 124.98 C6H2ClO- 1 124.98 0.36 + 160.9566 C6H3Cl2O- 1 160.9566 -0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 89.0033 261016.7 254 + 124.98 1024559.8 999 + 160.9566 963685.6 939 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021055.txt b/Eawag/MSBNK-Eawag-EQ00021055.txt new file mode 100644 index 0000000000..4cfea48d00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021055.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00021055 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dr-4900000000-b16650236787484452b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0033 C6HO- 1 89.0033 0.26 + 124.98 C6H2ClO- 1 124.98 0.11 + 160.9566 C6H3Cl2O- 1 160.9566 -0.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 89.0033 391065.9 702 + 124.98 555770.8 999 + 160.9566 191867.7 344 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021056.txt b/Eawag/MSBNK-Eawag-EQ00021056.txt new file mode 100644 index 0000000000..e3aa2ac52a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021056.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00021056 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0079-9500000000-01ebcfe5e7301ff8e1b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0033 C6HO- 1 89.0033 0.26 + 124.9799 C6H2ClO- 1 124.98 -0.19 + 160.9564 C6H3Cl2O- 1 160.9566 -1.54 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 89.0033 355632.4 999 + 124.9799 197536.3 554 + 160.9564 36014.5 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021057.txt b/Eawag/MSBNK-Eawag-EQ00021057.txt new file mode 100644 index 0000000000..9dcd5e6dd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021057.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00021057 +RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 210 +CH$NAME: 2,4-Dichlorophenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H4Cl2O +CH$EXACT_MASS: 161.9639201 +CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +CH$LINK: CAS 120-83-2 +CH$LINK: CHEBI 16738 +CH$LINK: KEGG C02625 +CH$LINK: PUBCHEM CID:8449 +CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8140 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.466 min +MS$FOCUSED_ION: BASE_PEAK 160.9566 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9000000000-8333ad8612d5a442f4fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0084 C5H- 1 61.0084 0.15 + 77.0033 C5HO- 1 77.0033 0.32 + 89.0033 C6HO- 1 89.0033 0.26 + 124.9799 C6H2ClO- 1 124.98 -0.56 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.0084 25324.1 168 + 77.0033 14686 97 + 89.0033 150380.7 999 + 124.9799 15605.6 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021201.txt b/Eawag/MSBNK-Eawag-EQ00021201.txt new file mode 100644 index 0000000000..a568a5c7ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00021201 +RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 212 +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.0697821 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 342.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0009000000-edf44fa9059e76f45b22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.07 C5H9+ 1 69.0699 1.73 + 158.976 C7H5Cl2+ 1 158.9763 -1.87 + 342.0775 C15H18Cl2N3O2+ 1 342.0771 1.16 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 69.07 4987226 25 + 158.976 3471611.8 17 + 342.0775 198738256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021202.txt b/Eawag/MSBNK-Eawag-EQ00021202.txt new file mode 100644 index 0000000000..42bccb972d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021202.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00021202 +RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 212 +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.0697821 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 342.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066u-9715000000-d9e13fc6711376b70945 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0544 C5H7+ 1 67.0542 1.96 + 69.0699 C5H9+ 1 69.0699 0.63 + 70.04 C2H4N3+ 1 70.04 0.6 + 158.9764 C7H5Cl2+ 1 158.9763 0.62 + 186.9713 C8H5Cl2O+ 1 186.9712 0.66 + 204.982 C8H7Cl2O2+ 1 204.9818 1.01 + 342.0773 C15H18Cl2N3O2+ 1 342.0771 0.8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 67.0544 844155 12 + 69.0699 67155128 999 + 70.04 5946106.5 88 + 158.9764 59179300 880 + 186.9713 6148447.5 91 + 204.982 10492739 156 + 342.0773 42846900 637 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021203.txt b/Eawag/MSBNK-Eawag-EQ00021203.txt new file mode 100644 index 0000000000..32eedea898 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021203.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00021203 +RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 212 +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.0697821 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 342.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-4900000000-2107b1609a9521784b90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.74 + 158.9764 C7H5Cl2+ 1 158.9763 0.81 + 204.982 C8H7Cl2O2+ 1 204.9818 1.38 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 69.0699 42690652 479 + 158.9764 88991760 999 + 204.982 1256975.4 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021204.txt b/Eawag/MSBNK-Eawag-EQ00021204.txt new file mode 100644 index 0000000000..ef2732c909 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021204.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00021204 +RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 212 +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.0697821 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 342.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-2900000000-a0fddb2d893b1c57a9fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0544 C5H7+ 1 67.0542 1.85 + 69.0699 C5H9+ 1 69.0699 0.74 + 70.04 C2H4N3+ 1 70.04 0.93 + 122.9995 C7H4Cl+ 1 122.9996 -0.71 + 158.9764 C7H5Cl2+ 1 158.9763 0.72 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 67.0544 1082780.9 12 + 69.0699 16323387 185 + 70.04 3078097 35 + 122.9995 941453 10 + 158.9764 87686640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021205.txt b/Eawag/MSBNK-Eawag-EQ00021205.txt new file mode 100644 index 0000000000..aa9017a9d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021205.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00021205 +RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 212 +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.0697821 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 342.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-7cbd8e6d615ae870ae92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.85 + 70.04 C2H4N3+ 1 70.04 0.71 + 98.9995 C5H4Cl+ 1 98.9996 -0.64 + 122.9996 C7H4Cl+ 1 122.9996 0.22 + 124.0074 C7H5Cl+ 1 124.0074 0.07 + 158.9764 C7H5Cl2+ 1 158.9763 0.72 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0699 7411957.5 74 + 70.04 3870261.8 39 + 98.9995 1298946.4 13 + 122.9996 8149145 82 + 124.0074 2086475.8 21 + 158.9764 98828128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00021206.txt b/Eawag/MSBNK-Eawag-EQ00021206.txt new file mode 100644 index 0000000000..0942a688d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00021206.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00021206 +RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 212 +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.0697821 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 342.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-0187a5b82517428f531d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.63 + 70.04 C2H4N3+ 1 70.04 0.93 + 89.0387 C7H5+ 1 89.0386 0.84 + 98.9997 C5H4Cl+ 1 98.9996 0.9 + 122.9997 C7H4Cl+ 1 122.9996 0.84 + 124.0076 C7H5Cl+ 1 124.0074 1.11 + 132.9607 C5H3Cl2+ 1 132.9606 0.86 + 158.9764 C7H5Cl2+ 1 158.9763 1.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 69.0699 1830743.5 25 + 70.04 3172550 43 + 89.0387 4596607.5 62 + 98.9997 4252496 58 + 122.9997 18136206 248 + 124.0076 5958357 81 + 132.9607 2437081.8 33 + 158.9764 72977056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025101.txt b/Eawag/MSBNK-Eawag-EQ00025101.txt new file mode 100644 index 0000000000..785406621a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025101.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00025101 +RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 251 +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.1983655 +CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min +MS$FOCUSED_ION: BASE_PEAK 259.2053 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-6bd2b7d6a2bd30d9e38b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.1116 C12H15O+ 1 175.1117 -0.52 + 202.0777 C16H10+ 1 202.0777 0.21 + 259.2055 C18H27O+ 1 259.2056 -0.7 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 175.1116 5422925 60 + 202.0777 3984643 44 + 259.2055 88874320 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025102.txt b/Eawag/MSBNK-Eawag-EQ00025102.txt new file mode 100644 index 0000000000..8e40554513 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025102.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00025102 +RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 251 +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.1983655 +CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min +MS$FOCUSED_ION: BASE_PEAK 259.2053 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-0980000000-8615c49ca90fbbd242d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.101 C10H13+ 1 133.1012 -1.23 + 161.0961 C11H13O+ 1 161.0961 0.21 + 175.1117 C12H15O+ 1 175.1117 0 + 189.1272 C13H17O+ 1 189.1274 -0.78 + 202.0776 C16H10+ 1 202.0777 -0.39 + 203.1436 C14H19O+ 1 203.143 2.75 + 259.2056 C18H27O+ 1 259.2056 -0.11 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 133.101 1571122.9 48 + 161.0961 1095618.2 33 + 175.1117 32247478 999 + 189.1272 1041845.6 32 + 202.0776 3972751 123 + 203.1436 565700.9 17 + 259.2056 30510298 945 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025103.txt b/Eawag/MSBNK-Eawag-EQ00025103.txt new file mode 100644 index 0000000000..a98addfb17 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025103.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00025103 +RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 251 +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.1983655 +CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min +MS$FOCUSED_ION: BASE_PEAK 259.2053 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0910000000-d1ff5f70a49a6d9e5179 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.101 C10H13+ 1 133.1012 -1.23 + 147.0802 C10H11O+ 1 147.0804 -1.86 + 161.0961 C11H13O+ 1 161.0961 0.12 + 175.1117 C12H15O+ 1 175.1117 0 + 189.1277 C13H17O+ 1 189.1274 1.88 + 202.0777 C16H10+ 1 202.0777 0.14 + 203.1429 C14H19O+ 1 203.143 -0.48 + 259.2054 C18H27O+ 1 259.2056 -0.94 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 133.101 1099012.4 30 + 147.0802 1319847 36 + 161.0961 3730869.2 103 + 175.1117 36010720 999 + 189.1277 1200791.8 33 + 202.0777 4743000 131 + 203.1429 472999.5 13 + 259.2054 2237984.5 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025104.txt b/Eawag/MSBNK-Eawag-EQ00025104.txt new file mode 100644 index 0000000000..f617851346 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025104.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00025104 +RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 251 +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.1983655 +CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min +MS$FOCUSED_ION: BASE_PEAK 259.2053 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0910000000-94a427b0bc002d894aa2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.3 + 69.07 C5H9+ 1 69.0699 1.28 + 105.0698 C8H9+ 1 105.0699 -1.12 + 119.0855 C9H11+ 1 119.0855 -0.11 + 133.1012 C10H13+ 1 133.1012 -0.2 + 147.0805 C10H11O+ 1 147.0804 0.22 + 161.0961 C11H13O+ 1 161.0961 -0.07 + 175.1118 C12H15O+ 1 175.1117 0.26 + 202.0777 C16H10+ 1 202.0777 0.06 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0699 305328 15 + 69.07 382717 19 + 105.0698 252780.2 12 + 119.0855 1096165 54 + 133.1012 1691296 84 + 147.0805 3906285.5 194 + 161.0961 3222303.8 160 + 175.1118 20076244 999 + 202.0777 4296301.5 213 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025105.txt b/Eawag/MSBNK-Eawag-EQ00025105.txt new file mode 100644 index 0000000000..7ab3412194 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025105.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00025105 +RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 251 +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.1983655 +CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min +MS$FOCUSED_ION: BASE_PEAK 259.2053 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fba-0910000000-07e76ecf89e75aeaff86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 1.97 + 69.0699 C5H9+ 1 69.0699 0.5 + 105.07 C8H9+ 1 105.0699 0.99 + 119.0855 C9H11+ 1 119.0855 -0.11 + 129.0701 C10H9+ 1 129.0699 1.97 + 133.1012 C10H13+ 1 133.1012 -0.08 + 147.0804 C10H11O+ 1 147.0804 -0.09 + 161.0961 C11H13O+ 1 161.0961 0.12 + 175.1118 C12H15O+ 1 175.1117 0.52 + 202.0778 C16H10+ 1 202.0777 0.29 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.07 523535.9 63 + 69.0699 351146.9 42 + 105.07 1340218.6 163 + 119.0855 3299905.5 401 + 129.0701 526454.9 64 + 133.1012 2079080.2 252 + 147.0804 4918954 598 + 161.0961 1370960.8 166 + 175.1118 8211871 999 + 202.0778 4517028.5 549 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025106.txt b/Eawag/MSBNK-Eawag-EQ00025106.txt new file mode 100644 index 0000000000..fbccd4d0ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025106.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00025106 +RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 251 +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.1983655 +CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min +MS$FOCUSED_ION: BASE_PEAK 259.2053 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxs-0930000000-563732b13a2eea427dee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0698 C8H9+ 1 105.0699 -0.39 + 119.0856 C9H11+ 1 119.0855 0.4 + 129.0698 C10H9+ 1 129.0699 -0.39 + 133.101 C10H13+ 1 133.1012 -1.35 + 147.0806 C10H11O+ 1 147.0804 1.25 + 175.1116 C12H15O+ 1 175.1117 -0.96 + 202.0778 C16H10+ 1 202.0777 0.44 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 105.0698 1452155.5 340 + 119.0856 3626013.2 849 + 129.0698 909070 212 + 133.101 871622.3 204 + 147.0806 2225630.5 521 + 175.1116 1053157.6 246 + 202.0778 4264952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025401.txt b/Eawag/MSBNK-Eawag-EQ00025401.txt new file mode 100644 index 0000000000..d627118c6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025401.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00025401 +RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 254 +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.0746775 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 276.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-8f57e252116da18b4678 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.0558 C11H15ClNOS+ 1 244.0557 0.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 244.0558 252556688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025402.txt b/Eawag/MSBNK-Eawag-EQ00025402.txt new file mode 100644 index 0000000000..a697f1f0e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025402.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00025402 +RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 254 +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.0746775 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 276.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-9980710ebf05324439a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 -0.05 + 168.0841 C9H14NS+ 1 168.0841 -0.04 + 244.0558 C11H15ClNOS+ 1 244.0557 0.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 73.0648 4959894.5 14 + 168.0841 32689574 95 + 244.0558 342547840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025403.txt b/Eawag/MSBNK-Eawag-EQ00025403.txt new file mode 100644 index 0000000000..1e35d086bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025403.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00025403 +RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 254 +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.0746775 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 276.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-0970000000-3f8d1b6c9d419b09fb4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 -0.05 + 76.9788 C2H2ClO+ 1 76.9789 -0.7 + 111.0264 C6H7S+ 1 111.0263 0.49 + 125.0423 C7H9S+ 1 125.0419 2.55 + 126.0371 C6H8NS+ 1 126.0372 -0.62 + 127.0575 C7H11S+ 1 127.0576 -0.44 + 128.0528 C6H10NS+ 1 128.0528 -0.33 + 135.1046 C9H13N+ 1 135.1043 2.29 + 138.037 C7H8NS+ 1 138.0372 -1.47 + 151.0576 C9H11S+ 1 151.0576 0.01 + 152.0529 C8H10NS+ 1 152.0528 0.55 + 153.0242 C7H7NOS+ 1 153.0243 -0.37 + 166.0681 C9H12NS+ 1 166.0685 -2.19 + 167.0764 C9H13NS+ 1 167.0763 0.67 + 168.0842 C9H14NS+ 1 168.0841 0.23 + 186.0139 C8H9ClNS+ 2 186.0139 0.33 + 203.0166 C8H10ClNOS+ 2 203.0166 -0.14 + 204.0246 C8H11ClNOS+ 2 204.0244 0.64 + 244.0558 C11H15ClNOS+ 1 244.0557 0.21 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 73.0648 6027936.5 44 + 76.9788 3483419 25 + 111.0264 17311200 128 + 125.0423 1811687.6 13 + 126.0371 4540829 33 + 127.0575 1403508.8 10 + 128.0528 1675750.9 12 + 135.1046 2166419.8 16 + 138.037 2304917.5 17 + 151.0576 6052672 44 + 152.0529 2482409.8 18 + 153.0242 1883872.9 13 + 166.0681 2184225 16 + 167.0764 8663860 64 + 168.0842 117480912 871 + 186.0139 5744432.5 42 + 203.0166 4725640.5 35 + 204.0246 2323640 17 + 244.0558 134632192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025404.txt b/Eawag/MSBNK-Eawag-EQ00025404.txt new file mode 100644 index 0000000000..b64f4bd850 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025404.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ00025404 +RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 254 +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.0746775 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 276.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-0900000000-aa47f5d42586a7121003 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.02 + 58.995 C2H3S+ 1 58.995 -0.35 + 67.0544 C5H7+ 1 67.0542 1.96 + 73.0648 C4H9O+ 1 73.0648 0.37 + 76.9789 C2H2ClO+ 1 76.9789 0.19 + 91.0544 C7H7+ 1 91.0542 1.64 + 93.07 C7H9+ 1 93.0699 0.95 + 94.0653 C6H8N+ 1 94.0651 1.58 + 95.073 C6H9N+ 1 95.073 0.89 + 99.0264 C5H7S+ 1 99.0263 0.77 + 108.0807 C7H10N+ 1 108.0808 -0.32 + 111.0264 C6H7S+ 1 111.0263 0.49 + 112.0343 C6H8S+ 1 112.0341 1.42 + 113.042 C6H9S+ 1 113.0419 0.31 + 117.0699 C9H9+ 1 117.0699 0.4 + 120.081 C8H10N+ 1 120.0808 2.13 + 122.0965 C8H12N+ 1 122.0964 0.23 + 124.0343 C7H8S+ 1 124.0341 1.07 + 125.0421 C7H9S+ 1 125.0419 1.21 + 126.0373 C6H8NS+ 1 126.0372 0.89 + 127.021 C6H7OS+ 1 127.0212 -1.46 + 127.0454 C6H9NS+ 1 127.045 2.76 + 127.0576 C7H11S+ 1 127.0576 0.28 + 128.0528 C6H10NS+ 1 128.0528 -0.1 + 129.037 C6H9OS+ 2 129.0369 1.39 + 134.0965 C9H12N+ 1 134.0964 0.24 + 135.1043 C9H13N+ 1 135.1043 0.37 + 137.0295 C7H7NS+ 1 137.0294 0.84 + 138.0373 C7H8NS+ 1 138.0372 0.52 + 140.0527 C7H10NS+ 1 140.0528 -0.75 + 150.0374 C8H8NS+ 1 150.0372 1.03 + 151.0452 C8H9NS+ 1 151.045 0.94 + 151.0574 C9H11S+ 1 151.0576 -1.2 + 152.0166 C7H6NOS+ 1 152.0165 0.81 + 152.0529 C8H10NS+ 1 152.0528 0.55 + 153.0244 C7H7NOS+ 1 153.0243 0.53 + 153.0606 C8H11NS+ 1 153.0607 -0.43 + 154.0325 C7H8NOS+ 1 154.0321 2.23 + 166.0322 C8H8NOS+ 1 166.0321 0.25 + 166.0685 C9H12NS+ 1 166.0685 -0.17 + 167.0763 C9H13NS+ 1 167.0763 -0.24 + 168.0842 C9H14NS+ 1 168.0841 0.23 + 186.014 C8H9ClNS+ 2 186.0139 0.91 + 203.017 C8H10ClNOS+ 2 203.0166 1.67 + 204.0246 C8H11ClNOS+ 2 204.0244 1.01 + 244.0558 C11H15ClNOS+ 1 244.0557 0.34 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 56.0495 1589037.2 17 + 58.995 2317941.5 24 + 67.0544 1036402.5 11 + 73.0648 6687785 71 + 76.9789 8266307.5 88 + 91.0544 960827.4 10 + 93.07 2843290.5 30 + 94.0653 1588984.6 17 + 95.073 3028644.8 32 + 99.0264 1514786.6 16 + 108.0807 3343735.2 35 + 111.0264 51675592 555 + 112.0343 3078430.2 33 + 113.042 3614872.2 38 + 117.0699 1709288.9 18 + 120.081 2566884.5 27 + 122.0965 1005223.6 10 + 124.0343 2497255.2 26 + 125.0421 5154000 55 + 126.0373 19255410 206 + 127.021 2168876.2 23 + 127.0454 2082841.5 22 + 127.0576 2908191.5 31 + 128.0528 6207245.5 66 + 129.037 2241482 24 + 134.0965 3676116.2 39 + 135.1043 9367406 100 + 137.0295 3514474 37 + 138.0373 8820081 94 + 140.0527 2356890.2 25 + 150.0374 6085887 65 + 151.0452 1721941.4 18 + 151.0574 9628342 103 + 152.0166 2961901.5 31 + 152.0529 12541526 134 + 153.0244 7134591.5 76 + 153.0606 3010731.8 32 + 154.0325 1851869.6 19 + 166.0322 2930516.2 31 + 166.0685 3306519.5 35 + 167.0763 7204688.5 77 + 168.0842 92987648 999 + 186.014 5971816.5 64 + 203.017 4111744.5 44 + 204.0246 1601466 17 + 244.0558 20927354 224 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025405.txt b/Eawag/MSBNK-Eawag-EQ00025405.txt new file mode 100644 index 0000000000..8ad3c9ce50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025405.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Eawag-EQ00025405 +RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 254 +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.0746775 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 276.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-1900000000-1f56b30fd24148b88a14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 1 + 58.995 C2H3S+ 1 58.995 0.36 + 65.0387 C5H5+ 1 65.0386 1.16 + 73.0648 C4H9O+ 1 73.0648 0.37 + 75.9949 C2H3ClN+ 1 75.9949 0.4 + 76.9789 C2H2ClO+ 1 76.9789 0.29 + 79.0542 C6H7+ 1 79.0542 -0.86 + 85.0107 C4H5S+ 1 85.0106 0.23 + 91.0542 C7H7+ 1 91.0542 -0.37 + 93.0575 C6H7N+ 1 93.0573 1.96 + 93.0698 C7H9+ 1 93.0699 -0.69 + 94.0652 C6H8N+ 1 94.0651 0.77 + 95.0492 C6H7O+ 2 95.0491 0.31 + 95.073 C6H9N+ 1 95.073 0.65 + 99.0263 C5H7S+ 1 99.0263 -0.47 + 101.0422 C5H9S+ 1 101.0419 2.28 + 105.0574 C7H7N+ 1 105.0573 0.75 + 108.0808 C7H10N+ 1 108.0808 0.39 + 110.0188 C6H6S+ 1 110.0185 2.66 + 111.0263 C6H7S+ 1 111.0263 0.28 + 112.0343 C6H8S+ 1 112.0341 1.35 + 113.0296 C5H7NS+ 1 113.0294 2.15 + 113.0419 C6H9S+ 1 113.0419 -0.84 + 117.0572 C8H7N+ 1 117.0573 -0.81 + 117.07 C9H9+ 1 117.0699 0.99 + 118.0652 C8H8N+ 1 118.0651 0.6 + 119.073 C8H9N+ 1 119.073 0.37 + 120.0809 C8H10N+ 1 120.0808 1.24 + 123.0264 C7H7S+ 1 123.0263 0.79 + 124.0217 C6H6NS+ 1 124.0215 0.84 + 124.0341 C7H8S+ 1 124.0341 -0.23 + 125.0295 C6H7NS+ 1 125.0294 1.29 + 125.042 C7H9S+ 1 125.0419 0.11 + 126.0372 C6H8NS+ 1 126.0372 0.34 + 127.0451 C6H9NS+ 1 127.045 0.3 + 127.0577 C7H11S+ 1 127.0576 1.12 + 128.0529 C6H10NS+ 1 128.0528 0.74 + 134.0965 C9H12N+ 1 134.0964 0.58 + 135.1042 C9H13N+ 1 135.1043 -0.2 + 136.0217 C7H6NS+ 1 136.0215 1.16 + 137.0294 C7H7NS+ 1 137.0294 -0.05 + 138.0372 C7H8NS+ 1 138.0372 0.19 + 140.0528 C7H10NS+ 1 140.0528 -0.42 + 150.0374 C8H8NS+ 1 150.0372 1.13 + 151.045 C8H9NS+ 1 151.045 0.13 + 151.0577 C9H11S+ 1 151.0576 0.52 + 152.0166 C7H6NOS+ 1 152.0165 0.81 + 152.0528 C8H10NS+ 1 152.0528 -0.05 + 153.0244 C7H7NOS+ 1 153.0243 0.73 + 153.0607 C8H11NS+ 1 153.0607 0.37 + 154.0321 C7H8NOS+ 1 154.0321 -0.25 + 166.0318 C8H8NOS+ 1 166.0321 -1.68 + 166.0683 C9H12NS+ 1 166.0685 -1 + 167.0764 C9H13NS+ 1 167.0763 0.4 + 168.0841 C9H14NS+ 1 168.0841 -0.13 + 203.0171 C8H10ClNOS+ 2 203.0166 2.19 + 244.0552 C11H15ClNOS+ 1 244.0557 -2.23 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 56.0495 1632546.8 29 + 58.995 4149064.5 75 + 65.0387 1018221.6 18 + 73.0648 4326005 79 + 75.9949 564294.6 10 + 76.9789 7327923 133 + 79.0542 2474812.2 45 + 85.0107 823375.4 15 + 91.0542 1989338 36 + 93.0575 1601665.5 29 + 93.0698 3638596.2 66 + 94.0652 3908503.5 71 + 95.0492 2259647.2 41 + 95.073 7639117 139 + 99.0263 3541172.8 64 + 101.0422 1429970 26 + 105.0574 1425096.9 26 + 108.0808 3541558.8 64 + 110.0188 868284.3 15 + 111.0263 54703340 999 + 112.0343 4751913 86 + 113.0296 1591741.4 29 + 113.0419 4268815.5 77 + 117.0572 1466676.6 26 + 117.07 2331532.5 42 + 118.0652 1611205.8 29 + 119.073 1129240.5 20 + 120.0809 6610388 120 + 123.0264 1427200.9 26 + 124.0217 1114791.8 20 + 124.0341 2818283.8 51 + 125.0295 1188127.6 21 + 125.042 6716643 122 + 126.0372 35775436 653 + 127.0451 3560305.2 65 + 127.0577 1634235.1 29 + 128.0529 7807778 142 + 134.0965 4988513.5 91 + 135.1042 7517586.5 137 + 136.0217 1987238.8 36 + 137.0294 5590939.5 102 + 138.0372 14287367 260 + 140.0528 1782094.4 32 + 150.0374 7477409 136 + 151.045 1870046.1 34 + 151.0577 4951415.5 90 + 152.0166 5934250 108 + 152.0528 16390022 299 + 153.0244 7106407 129 + 153.0607 4992860 91 + 154.0321 2402100.5 43 + 166.0318 2305836.8 42 + 166.0683 1788896.2 32 + 167.0764 2191159 40 + 168.0841 23173436 423 + 203.0171 802408.4 14 + 244.0552 1755822.1 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00025406.txt b/Eawag/MSBNK-Eawag-EQ00025406.txt new file mode 100644 index 0000000000..9b2105597f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00025406.txt @@ -0,0 +1,180 @@ +ACCESSION: MSBNK-Eawag-EQ00025406 +RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 254 +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.0746775 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 276.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0imi-3900000000-2c27431d99ffb065c328 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.26 + 55.0542 C4H7+ 1 55.0542 -1.2 + 56.0494 C3H6N+ 1 56.0495 -0.63 + 58.995 C2H3S+ 1 58.995 0.62 + 59.9901 CH2NS+ 1 59.9902 -2.39 + 65.0387 C5H5+ 1 65.0386 1.39 + 67.0543 C5H7+ 1 67.0542 0.6 + 70.995 C3H3S+ 1 70.995 0.31 + 73.0646 C4H9O+ 1 73.0648 -2.45 + 76.9788 C2H2ClO+ 1 76.9789 -1.2 + 77.0385 C6H5+ 1 77.0386 -0.4 + 78.0464 C6H6+ 1 78.0464 0.29 + 79.0543 C6H7+ 1 79.0542 1.17 + 80.0495 C5H6N+ 1 80.0495 0.32 + 82.0652 C5H8N+ 1 82.0651 0.72 + 85.0106 C4H5S+ 1 85.0106 -0.49 + 91.0542 C7H7+ 1 91.0542 -0.03 + 93.0575 C6H7N+ 1 93.0573 1.8 + 93.0699 C7H9+ 1 93.0699 0.05 + 94.0652 C6H8N+ 1 94.0651 0.37 + 95.0491 C6H7O+ 1 95.0491 0.07 + 95.073 C6H9N+ 1 95.073 0.41 + 97.0107 C5H5S+ 1 97.0106 0.29 + 99.0264 C5H7S+ 1 99.0263 1.15 + 101.0418 C5H9S+ 1 101.0419 -1.42 + 104.0494 C7H6N+ 1 104.0495 -0.84 + 105.0574 C7H7N+ 1 105.0573 0.6 + 106.0653 C7H8N+ 1 106.0651 1.87 + 108.0809 C7H10N+ 1 108.0808 1.52 + 110.0183 C6H6S+ 1 110.0185 -1.29 + 111.0264 C6H7S+ 1 111.0263 0.56 + 112.0213 C5H6NS+ 1 112.0215 -1.96 + 112.0341 C6H8S+ 1 112.0341 -0.01 + 113.0291 C5H7NS+ 1 113.0294 -2.44 + 113.0418 C6H9S+ 1 113.0419 -0.91 + 115.0543 C9H7+ 1 115.0542 0.72 + 117.0572 C8H7N+ 1 117.0573 -0.68 + 118.0653 C8H8N+ 1 118.0651 1.11 + 119.0731 C8H9N+ 1 119.073 1.53 + 120.0808 C8H10N+ 1 120.0808 0.29 + 122.0965 C8H12N+ 1 122.0964 0.73 + 123.0261 C7H7S+ 1 123.0263 -1.38 + 124.0215 C6H6NS+ 1 124.0215 -0.27 + 124.0343 C7H8S+ 1 124.0341 1.43 + 125.0294 C6H7NS+ 1 125.0294 0.56 + 125.042 C7H9S+ 1 125.0419 0.6 + 126.0373 C6H8NS+ 1 126.0372 0.65 + 127.0449 C6H9NS+ 1 127.045 -0.66 + 128.0528 C6H10NS+ 1 128.0528 -0.57 + 134.0966 C9H12N+ 1 134.0964 1.03 + 135.0261 C8H7S+ 1 135.0263 -1.24 + 135.1044 C9H13N+ 1 135.1043 1.16 + 136.0215 C7H6NS+ 1 136.0215 -0.07 + 137.0295 C7H7NS+ 1 137.0294 0.95 + 138.0007 C6H4NOS+ 1 138.0008 -0.52 + 138.0373 C7H8NS+ 1 138.0372 0.52 + 140.0528 C7H10NS+ 1 140.0528 0.01 + 150.0375 C8H8NS+ 1 150.0372 1.94 + 151.0576 C9H11S+ 1 151.0576 0.01 + 152.0165 C7H6NOS+ 1 152.0165 0.51 + 152.053 C8H10NS+ 1 152.0528 0.75 + 153.0244 C7H7NOS+ 1 153.0243 0.93 + 153.0605 C8H11NS+ 1 153.0607 -1.02 + 154.0319 C7H8NOS+ 1 154.0321 -1.54 + 166.0318 C8H8NOS+ 1 166.0321 -1.96 + 166.0686 C9H12NS+ 1 166.0685 0.38 + 168.0842 C9H14NS+ 1 168.0841 0.23 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 53.0386 1538845.1 41 + 55.0542 799336.5 21 + 56.0494 1129189.4 30 + 58.995 4376160 117 + 59.9901 483350 12 + 65.0387 2899197.2 77 + 67.0543 6245415 167 + 70.995 1465933.4 39 + 73.0646 1470572 39 + 76.9788 2772059.8 74 + 77.0385 804916.9 21 + 78.0464 2111995 56 + 79.0543 3091677 83 + 80.0495 1444939 38 + 82.0652 1652184.2 44 + 85.0106 1203955 32 + 91.0542 2940030.5 78 + 93.0575 2565109 68 + 93.0699 2188739 58 + 94.0652 8297259.5 222 + 95.0491 4520028 121 + 95.073 9821032 263 + 97.0107 3480843.8 93 + 99.0264 3872054 104 + 101.0418 1107742 29 + 104.0494 1452889.4 39 + 105.0574 3168792.5 85 + 106.0653 1044590.1 28 + 108.0809 2474486.2 66 + 110.0183 944168.2 25 + 111.0264 37190804 999 + 112.0213 945849.6 25 + 112.0341 3929221.5 105 + 113.0291 835294.6 22 + 113.0418 2377431.8 63 + 115.0543 490500.5 13 + 117.0572 1682968.1 45 + 118.0653 2213392.5 59 + 119.0731 2888737.8 77 + 120.0808 6866194.5 184 + 122.0965 489557.5 13 + 123.0261 1282354.6 34 + 124.0215 2043933.5 54 + 124.0343 1845951.4 49 + 125.0294 1882860.5 50 + 125.042 4057225 108 + 126.0373 28919040 776 + 127.0449 1971877.1 52 + 128.0528 4499346.5 120 + 134.0966 2857815 76 + 135.0261 1165434.4 31 + 135.1044 2338854.8 62 + 136.0215 3014504.5 80 + 137.0295 3688940.2 99 + 138.0007 1231144 33 + 138.0373 11887797 319 + 140.0528 1160203.8 31 + 150.0375 4496772.5 120 + 151.0576 1064887.9 28 + 152.0165 9175654 246 + 152.053 9963097 267 + 153.0244 2748120.2 73 + 153.0605 2162840 58 + 154.0319 1188603.6 31 + 166.0318 1066848.2 28 + 166.0686 726246.1 19 + 168.0842 2565720.5 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026151.txt b/Eawag/MSBNK-Eawag-EQ00026151.txt new file mode 100644 index 0000000000..b0c2ae6614 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026151.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00026151 +RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 261 +CH$NAME: MCPA +CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid +CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9ClO3 +CH$EXACT_MASS: 200.0240218 +CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +CH$LINK: CAS 94-74-6 +CH$LINK: CHEBI 50099 +CH$LINK: KEGG C18528 +CH$LINK: PUBCHEM CID:7204 +CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6935 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min +MS$FOCUSED_ION: BASE_PEAK 199.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-ffd09ce6e57b38d58cc1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0113 C7H6ClO- 1 141.0113 0.33 + 155.027 C8H8ClO- 1 155.0269 0.6 + 199.0168 C9H8ClO3- 1 199.0167 0.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0113 123253384 999 + 155.027 2014842 16 + 199.0168 9090746 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026152.txt b/Eawag/MSBNK-Eawag-EQ00026152.txt new file mode 100644 index 0000000000..f95535bdc5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026152.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00026152 +RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 261 +CH$NAME: MCPA +CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid +CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9ClO3 +CH$EXACT_MASS: 200.0240218 +CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +CH$LINK: CAS 94-74-6 +CH$LINK: CHEBI 50099 +CH$LINK: KEGG C18528 +CH$LINK: PUBCHEM CID:7204 +CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6935 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min +MS$FOCUSED_ION: BASE_PEAK 199.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-785e6fed695166fe084e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0113 C7H6ClO- 1 141.0113 0.11 + 155.0269 C8H8ClO- 1 155.0269 -0.09 + 199.0166 C9H8ClO3- 1 199.0167 -0.57 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0113 116014752 999 + 155.0269 1166566.6 10 + 199.0166 2706331.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026153.txt b/Eawag/MSBNK-Eawag-EQ00026153.txt new file mode 100644 index 0000000000..52c00f2891 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026153.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00026153 +RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 261 +CH$NAME: MCPA +CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid +CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9ClO3 +CH$EXACT_MASS: 200.0240218 +CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +CH$LINK: CAS 94-74-6 +CH$LINK: CHEBI 50099 +CH$LINK: KEGG C18528 +CH$LINK: PUBCHEM CID:7204 +CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6935 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min +MS$FOCUSED_ION: BASE_PEAK 199.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-43bf20d21e9cd16dedf6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0113 C7H6ClO- 1 141.0113 0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 141.0113 108237544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026154.txt b/Eawag/MSBNK-Eawag-EQ00026154.txt new file mode 100644 index 0000000000..646db88245 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026154.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00026154 +RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 261 +CH$NAME: MCPA +CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid +CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9ClO3 +CH$EXACT_MASS: 200.0240218 +CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +CH$LINK: CAS 94-74-6 +CH$LINK: CHEBI 50099 +CH$LINK: KEGG C18528 +CH$LINK: PUBCHEM CID:7204 +CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6935 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min +MS$FOCUSED_ION: BASE_PEAK 199.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-43bf20d21e9cd16dedf6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0113 C7H6ClO- 1 141.0113 0.22 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 141.0113 89639288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026155.txt b/Eawag/MSBNK-Eawag-EQ00026155.txt new file mode 100644 index 0000000000..210543d8ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026155.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00026155 +RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 261 +CH$NAME: MCPA +CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid +CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9ClO3 +CH$EXACT_MASS: 200.0240218 +CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +CH$LINK: CAS 94-74-6 +CH$LINK: CHEBI 50099 +CH$LINK: KEGG C18528 +CH$LINK: PUBCHEM CID:7204 +CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6935 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min +MS$FOCUSED_ION: BASE_PEAK 199.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-53b66f18264056d71801 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0346 C7H5O- 1 105.0346 0.36 + 121.0295 C7H5O2- 1 121.0295 0.28 + 141.0113 C7H6ClO- 1 141.0113 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0346 1069751 24 + 121.0295 1748400.6 39 + 141.0113 44302044 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026156.txt b/Eawag/MSBNK-Eawag-EQ00026156.txt new file mode 100644 index 0000000000..1243e7a810 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026156.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00026156 +RECORD_TITLE: MCPA; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 261 +CH$NAME: MCPA +CH$NAME: (4-Chloro-2-methylphenoxy)acetic acid +CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9ClO3 +CH$EXACT_MASS: 200.0240218 +CH$SMILES: CC1=C(OCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +CH$LINK: CAS 94-74-6 +CH$LINK: CHEBI 50099 +CH$LINK: KEGG C18528 +CH$LINK: PUBCHEM CID:7204 +CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6935 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.456 min +MS$FOCUSED_ION: BASE_PEAK 199.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244141507.79 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-ce52c01cc0c3f7662fd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0346 C7H5O- 1 105.0346 -0.15 + 121.0296 C7H5O2- 1 121.0295 0.78 + 141.0113 C7H6ClO- 1 141.0113 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0346 981931.6 61 + 121.0296 1637137.8 102 + 141.0113 15929205 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026201.txt b/Eawag/MSBNK-Eawag-EQ00026201.txt new file mode 100644 index 0000000000..bc6254ac57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00026201 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-30e85aadc84aec5c0ab1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0868 C6H10N3+ 1 124.0869 -0.76 + 132.0322 C4H7ClN3+ 1 132.0323 -0.51 + 202.0852 C7H13ClN5+ 1 202.0854 -1.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 124.0868 15491592 31 + 132.0322 11419197 23 + 202.0852 484289920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026202.txt b/Eawag/MSBNK-Eawag-EQ00026202.txt new file mode 100644 index 0000000000..3d31d99003 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026202.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00026202 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0190000000-8cc8368669bd6107acb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0869 C6H10N3+ 1 124.0869 -0.39 + 132.0322 C4H7ClN3+ 1 132.0323 -0.74 + 166.1085 C7H12N5+ 1 166.1087 -1.56 + 174.054 C5H9ClN5+ 1 174.0541 -0.38 + 202.0852 C7H13ClN5+ 1 202.0854 -0.97 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 124.0869 32174012 81 + 132.0322 27969792 71 + 166.1085 4461802 11 + 174.054 9501976 24 + 202.0852 392779296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026203.txt b/Eawag/MSBNK-Eawag-EQ00026203.txt new file mode 100644 index 0000000000..a2c5d2f5c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026203.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00026203 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ul0-2950000000-c6c70677c5d089730eb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0243 C2H2N3+ 1 68.0243 -0.9 + 71.0603 C3H7N2+ 1 71.0604 -0.76 + 79.0057 CH4ClN2+ 1 79.0058 -1.09 + 90.0104 C3H5ClN+ 1 90.0105 -1.06 + 96.0555 C4H6N3+ 1 96.0556 -0.92 + 104.0009 C2H3ClN3+ 1 104.001 -0.94 + 124.0869 C6H10N3+ 1 124.0869 -0.52 + 132.0322 C4H7ClN3+ 1 132.0323 -0.86 + 138.0775 C5H8N5+ 1 138.0774 0.39 + 146.0222 C3H5ClN5+ 1 146.0228 -4.23 + 166.1086 C7H12N5+ 1 166.1087 -0.46 + 174.0539 C5H9ClN5+ 1 174.0541 -0.91 + 202.0852 C7H13ClN5+ 1 202.0854 -0.97 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 68.0243 6774260.5 49 + 71.0603 16190649 119 + 79.0057 2843264.2 20 + 90.0104 2570392 18 + 96.0555 27653036 203 + 104.0009 21486602 158 + 124.0869 83297344 613 + 132.0322 86752176 638 + 138.0775 1552971.6 11 + 146.0222 2241676 16 + 166.1086 13470822 99 + 174.0539 17778182 130 + 202.0852 135683520 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026204.txt b/Eawag/MSBNK-Eawag-EQ00026204.txt new file mode 100644 index 0000000000..d189c80d57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026204.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00026204 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fl1-6900000000-38afb38c51cad94f73fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.34 + 68.0243 C2H2N3+ 1 68.0243 -0.78 + 71.0603 C3H7N2+ 1 71.0604 -0.98 + 79.0056 CH4ClN2+ 1 79.0058 -1.76 + 90.0105 C3H5ClN+ 1 90.0105 -0.47 + 96.0555 C4H6N3+ 1 96.0556 -1 + 104.0009 C2H3ClN3+ 1 104.001 -1.09 + 124.0869 C6H10N3+ 1 124.0869 -0.58 + 132.0322 C4H7ClN3+ 1 132.0323 -0.86 + 138.0771 C5H8N5+ 1 138.0774 -2.04 + 146.0226 C3H5ClN5+ 1 146.0228 -1.1 + 166.1086 C7H12N5+ 1 166.1087 -0.74 + 174.0539 C5H9ClN5+ 1 174.0541 -1.26 + 202.0852 C7H13ClN5+ 1 202.0854 -1.12 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 61.9791 4480664 42 + 68.0243 49276876 464 + 71.0603 63776884 600 + 79.0056 9485261 89 + 90.0105 4953416 46 + 96.0555 99520208 937 + 104.0009 99817584 940 + 124.0869 86170656 811 + 132.0322 106018000 999 + 138.0771 4242962.5 39 + 146.0226 3901143.2 36 + 166.1086 12711387 119 + 174.0539 17006124 160 + 202.0852 34213812 322 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026205.txt b/Eawag/MSBNK-Eawag-EQ00026205.txt new file mode 100644 index 0000000000..f234c812aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026205.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00026205 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0v4j-9600000000-d05a07c798b7602b4e4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.34 + 68.0243 C2H2N3+ 1 68.0243 -0.9 + 71.0603 C3H7N2+ 1 71.0604 -1.19 + 79.0056 CH4ClN2+ 1 79.0058 -1.76 + 90.0104 C3H5ClN+ 1 90.0105 -1.06 + 96.0555 C4H6N3+ 1 96.0556 -1.08 + 104.0009 C2H3ClN3+ 1 104.001 -1.16 + 110.046 C3H4N5+ 1 110.0461 -0.8 + 124.0869 C6H10N3+ 1 124.0869 -0.46 + 132.0322 C4H7ClN3+ 1 132.0323 -0.97 + 138.0771 C5H8N5+ 1 138.0774 -2.15 + 146.0226 C3H5ClN5+ 1 146.0228 -1.1 + 166.1086 C7H12N5+ 1 166.1087 -0.55 + 174.054 C5H9ClN5+ 1 174.0541 -0.55 + 202.0847 C7H13ClN5+ 1 202.0854 -3.61 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 61.9791 12695401 129 + 68.0243 83211768 847 + 71.0603 51102660 520 + 79.0056 7171173 73 + 90.0104 2765456.2 28 + 96.0555 67039920 683 + 104.0009 98035696 999 + 110.046 1249984.9 12 + 124.0869 19946864 203 + 132.0322 29781572 303 + 138.0771 1369385 13 + 146.0226 1718269.9 17 + 166.1086 2515187.2 25 + 174.054 3696704.5 37 + 202.0847 2668903.5 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026206.txt b/Eawag/MSBNK-Eawag-EQ00026206.txt new file mode 100644 index 0000000000..a97eb7d2ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026206.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00026206 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-9300000000-73a92f3d24fc6c4224ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -0.97 + 68.0243 C2H2N3+ 1 68.0243 -0.9 + 71.0603 C3H7N2+ 1 71.0604 -1.09 + 79.0056 CH4ClN2+ 1 79.0058 -1.57 + 96.0555 C4H6N3+ 1 96.0556 -1 + 104.0009 C2H3ClN3+ 1 104.001 -1.09 + 124.087 C6H10N3+ 1 124.0869 0.28 + 132.0323 C4H7ClN3+ 1 132.0323 -0.05 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.9791 25384666 229 + 68.0243 110378608 999 + 71.0603 37078224 335 + 79.0056 5731270 51 + 96.0555 32575764 294 + 104.0009 76248320 690 + 124.087 3163790.2 28 + 132.0323 7042479 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026207.txt b/Eawag/MSBNK-Eawag-EQ00026207.txt new file mode 100644 index 0000000000..02c4fa137a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026207.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00026207 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-719b9a4f9353fb949ed4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.03 + 68.0243 C2H2N3+ 1 68.0243 -0.9 + 71.0603 C3H7N2+ 1 71.0604 -1.19 + 79.0056 CH4ClN2+ 1 79.0058 -1.86 + 96.0555 C4H6N3+ 1 96.0556 -0.84 + 104.0009 C2H3ClN3+ 1 104.001 -1.16 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.9791 43005904 445 + 68.0243 96437696 999 + 71.0603 8838617 91 + 79.0056 2351214 24 + 96.0555 3046137.2 31 + 104.0009 15094380 156 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026208.txt b/Eawag/MSBNK-Eawag-EQ00026208.txt new file mode 100644 index 0000000000..368a754a97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026208.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00026208 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-9000000000-634dacb96fee721b907a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.03 + 68.0243 C2H2N3+ 1 68.0243 -1.01 + 71.0603 C3H7N2+ 1 71.0604 -0.44 + 79.0056 CH4ClN2+ 1 79.0058 -1.57 + 104.0012 C2H3ClN3+ 1 104.001 1.77 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 61.9791 55082688 746 + 68.0243 73671808 999 + 71.0603 1243584 16 + 79.0056 1380361.1 18 + 104.0012 2353817 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026209.txt b/Eawag/MSBNK-Eawag-EQ00026209.txt new file mode 100644 index 0000000000..6db68244ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026209.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00026209 +RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 262 +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.0781231 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min +MS$FOCUSED_ION: BASE_PEAK 202.0853 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03xr-9000000000-ece43255e20b0058e90a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -0.91 + 68.0243 C2H2N3+ 1 68.0243 -0.9 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 61.9791 52801932 999 + 68.0243 50843220 961 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026601.txt b/Eawag/MSBNK-Eawag-EQ00026601.txt new file mode 100644 index 0000000000..40fe88ee18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026601.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026601 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-783ec0b1f624d623e685 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.9608 C5H6BrN2O2+ 1 204.9607 0.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 204.9608 88299752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026602.txt b/Eawag/MSBNK-Eawag-EQ00026602.txt new file mode 100644 index 0000000000..edf065c3c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026602.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026602 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-1f4dee725da2b924a607 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.9607 C5H6BrN2O2+ 1 204.9607 -0.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 204.9607 106749600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026603.txt b/Eawag/MSBNK-Eawag-EQ00026603.txt new file mode 100644 index 0000000000..d619fdb071 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026603.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026603 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0190000000-a46b40b76413d2aa045d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.9548 C4H5BrNO+ 1 161.9549 -0.88 + 186.9502 C5H4BrN2O+ 1 186.9502 0.51 + 187.9341 C5H3BrNO2+ 1 187.9342 -0.58 + 204.9607 C5H6BrN2O2+ 1 204.9607 -0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 161.9548 6234843 73 + 186.9502 1550206.1 18 + 187.9341 9362711 110 + 204.9607 84541896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026604.txt b/Eawag/MSBNK-Eawag-EQ00026604.txt new file mode 100644 index 0000000000..43150cd781 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026604.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00026604 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udr-0970000000-a1d5af698233d72d5e96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.37 + 69.0082 C2HN2O+ 1 69.0083 -2.06 + 98.0475 C4H6N2O+ 1 98.0475 0.26 + 106.9492 C2H4Br+ 1 106.9491 1.04 + 118.9491 C3H4Br+ 1 118.9491 -0.15 + 131.9443 C3H3BrN+ 1 131.9443 0.04 + 133.96 C3H5BrN+ 1 133.96 -0.03 + 161.9549 C4H5BrNO+ 1 161.9549 -0.12 + 186.9501 C5H4BrN2O+ 1 186.9502 -0.14 + 187.9341 C5H3BrNO2+ 1 187.9342 -0.09 + 204.9608 C5H6BrN2O2+ 1 204.9607 0.43 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 54.0338 2167356.8 52 + 69.0082 616900.6 14 + 98.0475 627109.7 15 + 106.9492 608045.8 14 + 118.9491 422017.9 10 + 131.9443 5847310.5 140 + 133.96 2071374.4 49 + 161.9549 15126001 363 + 186.9501 4255937.5 102 + 187.9341 21962680 528 + 204.9608 41527236 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026605.txt b/Eawag/MSBNK-Eawag-EQ00026605.txt new file mode 100644 index 0000000000..554ec052d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026605.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ00026605 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gwr-1920000000-b36d381e01979b8e8126 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.83 + 54.0338 C3H4N+ 1 54.0338 -0.2 + 55.0416 C3H5N+ 1 55.0417 -0.87 + 69.0083 C2HN2O+ 1 69.0083 -0.29 + 69.0446 C3H5N2+ 1 69.0447 -2.39 + 69.9924 C2NO2+ 1 69.9924 0.21 + 82.0526 C4H6N2+ 1 82.0525 0.75 + 83.0365 C4H5NO+ 1 83.0366 -0.61 + 92.9335 CH2Br+ 1 92.9334 0.39 + 97.0398 C4H5N2O+ 1 97.0396 1.16 + 98.0475 C4H6N2O+ 1 98.0475 -0.05 + 104.9333 C2H2Br+ 1 104.9334 -1.45 + 105.9287 CHBrN+ 1 105.9287 0.23 + 106.9491 C2H4Br+ 1 106.9491 -0.03 + 118.9492 C3H4Br+ 1 118.9491 0.81 + 131.9443 C3H3BrN+ 1 131.9443 -0.3 + 133.96 C3H5BrN+ 1 133.96 -0.15 + 143.9443 C4H3BrN+ 1 143.9443 0.05 + 159.9393 C4H3BrNO+ 1 159.9393 0.22 + 161.9548 C4H5BrNO+ 1 161.9549 -0.6 + 186.9502 C5H4BrN2O+ 1 186.9502 0.1 + 187.9341 C5H3BrNO2+ 1 187.9342 -0.5 + 204.9607 C5H6BrN2O2+ 1 204.9607 -0.02 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 52.0182 294205.3 17 + 54.0338 5337426.5 324 + 55.0416 560869.2 34 + 69.0083 1302889.1 79 + 69.0446 192940.1 11 + 69.9924 1060488.9 64 + 82.0526 215881.2 13 + 83.0365 871390 52 + 92.9335 371463.2 22 + 97.0398 186300.7 11 + 98.0475 882759.7 53 + 104.9333 550182.2 33 + 105.9287 367632 22 + 106.9491 1676077.1 101 + 118.9492 677170.3 41 + 131.9443 14341863 872 + 133.96 2922378.2 177 + 143.9443 375984 22 + 159.9393 295339.9 17 + 161.9548 12400389 754 + 186.9502 3751575.8 228 + 187.9341 16426083 999 + 204.9607 12576555 764 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026606.txt b/Eawag/MSBNK-Eawag-EQ00026606.txt new file mode 100644 index 0000000000..d99ed56af9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026606.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ00026606 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f89-4900000000-975b34a5d4864c4d07ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 -0.27 + 54.0338 C3H4N+ 1 54.0338 -0.06 + 55.0417 C3H5N+ 1 55.0417 0.03 + 64.0181 C4H2N+ 1 64.0182 -0.64 + 68.0129 C3H2NO+ 1 68.0131 -2.76 + 69.0083 C2HN2O+ 1 69.0083 0.15 + 69.0447 C3H5N2+ 1 69.0447 -0.96 + 69.9923 C2NO2+ 1 69.9924 -0.56 + 82.0526 C4H6N2+ 1 82.0525 0.85 + 83.0366 C4H5NO+ 1 83.0366 0.03 + 92.9334 CH2Br+ 1 92.9334 -0.1 + 97.0396 C4H5N2O+ 1 97.0396 -0.89 + 98.0475 C4H6N2O+ 1 98.0475 0.18 + 104.9334 C2H2Br+ 1 104.9334 0.08 + 105.9288 CHBrN+ 1 105.9287 0.88 + 106.9129 CBrO+ 1 106.9127 2.12 + 106.949 C2H4Br+ 1 106.9491 -0.39 + 118.9493 C3H4Br+ 1 118.9491 1.39 + 131.9443 C3H3BrN+ 1 131.9443 -0.19 + 133.9599 C3H5BrN+ 1 133.96 -0.72 + 143.9444 C4H3BrN+ 1 143.9443 0.69 + 159.9395 C4H3BrNO+ 1 159.9393 1.46 + 161.9549 C4H5BrNO+ 1 161.9549 -0.31 + 186.9501 C5H4BrN2O+ 1 186.9502 -0.3 + 187.9341 C5H3BrNO2+ 1 187.9342 -0.25 + 204.9608 C5H6BrN2O2+ 1 204.9607 0.21 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 52.0182 1648865.2 82 + 54.0338 9601888 482 + 55.0417 1435150.4 72 + 64.0181 264963 13 + 68.0129 211309.9 10 + 69.0083 2049108.2 102 + 69.0447 496417.7 24 + 69.9923 1658571.6 83 + 82.0526 247888 12 + 83.0366 1538996.9 77 + 92.9334 974976.2 48 + 97.0396 199999.2 10 + 98.0475 800397.7 40 + 104.9334 1743989 87 + 105.9288 1040507.8 52 + 106.9129 513439.3 25 + 106.949 2798598.2 140 + 118.9493 571278.1 28 + 131.9443 19883988 999 + 133.9599 2529240.2 127 + 143.9444 711313.9 35 + 159.9395 307548.6 15 + 161.9549 6438552.5 323 + 186.9501 1815717 91 + 187.9341 7191861.5 361 + 204.9608 2990430 150 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026607.txt b/Eawag/MSBNK-Eawag-EQ00026607.txt new file mode 100644 index 0000000000..761e65e352 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026607.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ00026607 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ue9-9800000000-97cee8f0e8de54dec9a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.24 + 54.0338 C3H4N+ 1 54.0338 0.15 + 55.0417 C3H5N+ 1 55.0417 0.51 + 64.0181 C4H2N+ 1 64.0182 -1.59 + 68.0131 C3H2NO+ 1 68.0131 -0.07 + 69.0083 C2HN2O+ 1 69.0083 -0.18 + 69.0447 C3H5N2+ 1 69.0447 0.26 + 69.9923 C2NO2+ 1 69.9924 -0.34 + 83.0365 C4H5NO+ 1 83.0366 -1.25 + 92.9334 CH2Br+ 1 92.9334 -0.18 + 97.0394 C4H5N2O+ 1 97.0396 -1.99 + 98.0475 C4H6N2O+ 1 98.0475 0.03 + 104.9334 C2H2Br+ 1 104.9334 0.08 + 105.9287 CHBrN+ 1 105.9287 0.23 + 106.9129 CBrO+ 1 106.9127 1.4 + 106.949 C2H4Br+ 1 106.9491 -0.53 + 116.9331 C3H2Br+ 1 116.9334 -2.78 + 118.949 C3H4Br+ 1 118.9491 -1.05 + 131.9443 C3H3BrN+ 1 131.9443 0.04 + 143.9443 C4H3BrN+ 1 143.9443 -0.37 + 161.9547 C4H5BrNO+ 1 161.9549 -1.26 + 186.9498 C5H4BrN2O+ 1 186.9502 -1.86 + 204.9608 C5H6BrN2O2+ 1 204.9607 0.21 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 52.0182 4396235 456 + 54.0338 9436966 980 + 55.0417 1559005.8 161 + 64.0181 332538.7 34 + 68.0131 655829.9 68 + 69.0083 1749563.6 181 + 69.0447 465090.1 48 + 69.9923 1593651.6 165 + 83.0365 738948.8 76 + 92.9334 1451831.5 150 + 97.0394 111901 11 + 98.0475 329572.7 34 + 104.9334 4564956 474 + 105.9287 1807767.9 187 + 106.9129 643051.3 66 + 106.949 2074703.2 215 + 116.9331 563670.9 58 + 118.949 161188.8 16 + 131.9443 9615548 999 + 143.9443 257185.3 26 + 161.9547 710283.6 73 + 186.9498 259501.4 26 + 204.9608 139109.7 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026608.txt b/Eawag/MSBNK-Eawag-EQ00026608.txt new file mode 100644 index 0000000000..cde48a7aa0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026608.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00026608 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9400000000-eb3febcc0809b2d1cd2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.24 + 54.0338 C3H4N+ 1 54.0338 0.29 + 55.0179 C3H3O+ 1 55.0178 1.03 + 55.0417 C3H5N+ 1 55.0417 0.51 + 64.0181 C4H2N+ 1 64.0182 -1.47 + 67.0178 C4H3O+ 1 67.0178 -0.31 + 68.0131 C3H2NO+ 1 68.0131 0.27 + 69.0083 C2HN2O+ 1 69.0083 -0.4 + 69.0447 C3H5N2+ 1 69.0447 -0.85 + 69.9924 C2NO2+ 1 69.9924 0.31 + 92.9335 CH2Br+ 1 92.9334 0.55 + 104.9334 C2H2Br+ 1 104.9334 0.08 + 105.9287 CHBrN+ 1 105.9287 0.23 + 106.9127 CBrO+ 1 106.9127 -0.31 + 106.9492 C2H4Br+ 1 106.9491 1.32 + 116.9335 C3H2Br+ 1 116.9334 0.35 + 131.9444 C3H3BrN+ 1 131.9443 0.16 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 52.0182 6803489.5 716 + 54.0338 9489667 999 + 55.0179 167965.4 17 + 55.0417 1231604.2 129 + 64.0181 334889.9 35 + 67.0178 282992.3 29 + 68.0131 1743345.4 183 + 69.0083 1470835.5 154 + 69.0447 398107.6 41 + 69.9924 1389915.2 146 + 92.9335 1955308.8 205 + 104.9334 5129641 540 + 105.9287 1572463.6 165 + 106.9127 561611.6 59 + 106.9492 882547.2 92 + 116.9335 518004.6 54 + 131.9444 3246573.8 341 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026609.txt b/Eawag/MSBNK-Eawag-EQ00026609.txt new file mode 100644 index 0000000000..14814ad221 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026609.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00026609 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.138 min +MS$FOCUSED_ION: BASE_PEAK 261.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277792870.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9300000000-337aa5fe1663df6f0cb8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.24 + 54.0338 C3H4N+ 1 54.0338 0.22 + 55.0416 C3H5N+ 1 55.0417 -0.11 + 64.018 C4H2N+ 1 64.0182 -2.31 + 66.01 C4H2O+ 1 66.01 -0.16 + 67.0179 C4H3O+ 1 67.0178 0.83 + 68.013 C3H2NO+ 1 68.0131 -0.63 + 69.0083 C2HN2O+ 1 69.0083 0.04 + 69.9923 C2NO2+ 1 69.9924 -0.23 + 78.9177 Br+ 1 78.9178 -1.13 + 92.9334 CH2Br+ 1 92.9334 -0.18 + 104.9335 C2H2Br+ 1 104.9334 0.44 + 105.9287 CHBrN+ 1 105.9287 0.16 + 106.9125 CBrO+ 1 106.9127 -1.67 + 106.9489 C2H4Br+ 1 106.9491 -1.6 + 116.9334 C3H2Br+ 1 116.9334 -0.5 + 131.9443 C3H3BrN+ 1 131.9443 -0.42 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 52.0182 5146800 995 + 54.0338 5166364 999 + 55.0416 435801.7 84 + 64.018 93175.5 18 + 66.01 121523.6 23 + 67.0179 431571.5 83 + 68.013 1799667.6 347 + 69.0083 624054.4 120 + 69.9923 859660.8 166 + 78.9177 256954.6 49 + 92.9334 1599854.2 309 + 104.9335 2905913 561 + 105.9287 1265021 244 + 106.9125 357810.4 69 + 106.9489 374518.7 72 + 116.9334 321811 62 + 131.9443 646022.3 124 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026651.txt b/Eawag/MSBNK-Eawag-EQ00026651.txt new file mode 100644 index 0000000000..bba9fdbcdd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026651.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00026651 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-32ddeb86906a06219ec7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.9462 C5H4BrN2O2- 1 202.9462 0.11 + 259.0087 C9H12BrN2O2- 1 259.0088 -0.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.9462 3868205.8 47 + 259.0087 81346304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026652.txt b/Eawag/MSBNK-Eawag-EQ00026652.txt new file mode 100644 index 0000000000..66d63e313d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026652.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026652 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1090000000-e600bc147f49fa7d1442 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9188 Br- 1 78.9189 -0.57 + 159.9404 C4H3BrNO- 1 159.9403 0.24 + 202.9462 C5H4BrN2O2- 1 202.9462 0.41 + 259.0087 C9H12BrN2O2- 1 259.0088 -0.27 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 78.9188 9763433 164 + 159.9404 1145453.9 19 + 202.9462 21655160 365 + 259.0087 59217356 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026653.txt b/Eawag/MSBNK-Eawag-EQ00026653.txt new file mode 100644 index 0000000000..236221686f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026653.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026653 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-8090000000-24033be9635003668c61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.3 + 159.9403 C4H3BrNO- 1 159.9403 -0.24 + 202.9463 C5H4BrN2O2- 1 202.9462 0.86 + 259.0088 C9H12BrN2O2- 1 259.0088 -0.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 78.9189 32643566 999 + 159.9403 1374936.8 42 + 202.9463 23894952 731 + 259.0088 11620952 355 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026654.txt b/Eawag/MSBNK-Eawag-EQ00026654.txt new file mode 100644 index 0000000000..2a3b5352d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026654.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026654 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9020000000-6ea1ca21caabbec6d198 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.2 + 159.9401 C4H3BrNO- 1 159.9403 -1.29 + 202.9462 C5H4BrN2O2- 1 202.9462 0.26 + 259.0087 C9H12BrN2O2- 1 259.0088 -0.27 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 78.9189 49498008 999 + 159.9401 524634.6 10 + 202.9462 10624467 214 + 259.0087 1591942.1 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026655.txt b/Eawag/MSBNK-Eawag-EQ00026655.txt new file mode 100644 index 0000000000..fc7244c139 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026655.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00026655 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-e23cec07164a0fdd7a55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.1 + 202.9462 C5H4BrN2O2- 1 202.9462 0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9189 53665936 999 + 202.9462 1748522.8 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026656.txt b/Eawag/MSBNK-Eawag-EQ00026656.txt new file mode 100644 index 0000000000..a84c20c616 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026656.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026656 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 59031056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026657.txt b/Eawag/MSBNK-Eawag-EQ00026657.txt new file mode 100644 index 0000000000..15cf49258c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026657.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026657 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 57129800 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026658.txt b/Eawag/MSBNK-Eawag-EQ00026658.txt new file mode 100644 index 0000000000..03079e2a72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026658.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026658 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 61232088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026659.txt b/Eawag/MSBNK-Eawag-EQ00026659.txt new file mode 100644 index 0000000000..5133dd5e5f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026659.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026659 +RECORD_TITLE: Bromacil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 266 +CH$NAME: Bromacil +CH$NAME: 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13BrN2O2 +CH$EXACT_MASS: 260.0160398 +CH$SMILES: CCC(C)N1C(=O)NC(C)=C(Br)C1=O +CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +CH$LINK: CAS 314-40-9 +CH$LINK: CHEBI 83658 +CH$LINK: KEGG C10911 +CH$LINK: PUBCHEM CID:9411 +CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9040 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.156 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151855393.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9189 57968884 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026751.txt b/Eawag/MSBNK-Eawag-EQ00026751.txt new file mode 100644 index 0000000000..3f82334c0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026751.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026751 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-b028c8fd701fd204d081 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.9566 C6H3Cl2O- 1 160.9566 -0.49 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.9566 73511512 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026752.txt b/Eawag/MSBNK-Eawag-EQ00026752.txt new file mode 100644 index 0000000000..2e8af080eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026752.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026752 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-b028c8fd701fd204d081 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.9566 C6H3Cl2O- 1 160.9566 -0.49 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.9566 75147448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026753.txt b/Eawag/MSBNK-Eawag-EQ00026753.txt new file mode 100644 index 0000000000..e86c726dec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026753.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00026753 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-645390769b1131fc2486 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.9799 C6H2ClO- 1 124.98 -0.25 + 160.9566 C6H3Cl2O- 1 160.9566 -0.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.9799 2443269.8 36 + 160.9566 66943328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026754.txt b/Eawag/MSBNK-Eawag-EQ00026754.txt new file mode 100644 index 0000000000..40fdb1e7b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026754.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00026754 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-e6ea175a05ac6d8cd66e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.98 C6H2ClO- 1 124.98 -0.07 + 160.9566 C6H3Cl2O- 1 160.9566 -0.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.98 8138935.5 189 + 160.9566 42874148 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026755.txt b/Eawag/MSBNK-Eawag-EQ00026755.txt new file mode 100644 index 0000000000..7fd51beb0d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026755.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00026755 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03k9-0900000000-4dbd2983460bffaaf0ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0033 C6HO- 1 89.0033 0.18 + 124.98 C6H2ClO- 1 124.98 0.17 + 160.9566 C6H3Cl2O- 1 160.9566 -0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 89.0033 1729326.8 103 + 124.98 10361253 621 + 160.9566 16647218 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026756.txt b/Eawag/MSBNK-Eawag-EQ00026756.txt new file mode 100644 index 0000000000..c021ac410e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026756.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026756 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022i-2900000000-605b1b8e5b50904df693 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0082 C5H- 1 61.0084 -3.6 + 89.0033 C6HO- 1 89.0033 0.01 + 124.9799 C6H2ClO- 1 124.98 -0.13 + 160.9566 C6H3Cl2O- 1 160.9566 -0.4 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.0082 116808.5 18 + 89.0033 3223633 507 + 124.9799 6342925 999 + 160.9566 3710743.8 584 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026757.txt b/Eawag/MSBNK-Eawag-EQ00026757.txt new file mode 100644 index 0000000000..876313ffcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026757.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026757 +RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 267 +CH$NAME: 2,4-Dichlorophenoxyacetic acid +CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +CH$LINK: CAS 94-75-7 +CH$LINK: CHEBI 28854 +CH$LINK: KEGG C03664 +CH$LINK: PUBCHEM CID:1486 +CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1441 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min +MS$FOCUSED_ION: BASE_PEAK 218.9621 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9300000000-712b6c9c065487bd1be8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0083 C5H- 1 61.0084 -0.6 + 89.0033 C6HO- 1 89.0033 -0.08 + 124.9799 C6H2ClO- 1 124.98 -0.44 + 160.957 C6H3Cl2O- 1 160.9566 2.07 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.0083 334849 137 + 89.0033 2434224.8 999 + 124.9799 974402.4 399 + 160.957 93689.5 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026801.txt b/Eawag/MSBNK-Eawag-EQ00026801.txt new file mode 100644 index 0000000000..9acf4a93fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026801.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00026801 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-2d374f885d1a6109e24a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 252.1148 C14H19ClNO+ 1 252.115 -0.57 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 252.1148 242813776 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026802.txt b/Eawag/MSBNK-Eawag-EQ00026802.txt new file mode 100644 index 0000000000..2543217397 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026802.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00026802 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-bb26348fd18854f6c3bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 -0.47 + 176.1433 C12H18N+ 1 176.1434 -0.45 + 212.084 C11H15ClNO+ 2 212.0837 1.8 + 252.1148 C14H19ClNO+ 1 252.115 -0.57 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 73.0648 8409587 27 + 176.1433 18563554 60 + 212.084 4716373.5 15 + 252.1148 308408640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026803.txt b/Eawag/MSBNK-Eawag-EQ00026803.txt new file mode 100644 index 0000000000..f70ca79d08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026803.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00026803 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0890000000-15f10c6ba837a5e83fe3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 -0.26 + 76.9788 C2H2ClO+ 1 76.9789 -1 + 119.0855 C9H11+ 1 119.0855 0.03 + 134.0964 C9H12N+ 1 134.0964 -0.1 + 146.0964 C10H12N+ 1 146.0964 -0.18 + 148.112 C10H14N+ 1 148.1121 -0.54 + 158.0965 C11H12N+ 1 158.0964 0.45 + 160.1121 C11H14N+ 1 160.1121 -0.08 + 176.1433 C12H18N+ 1 176.1434 -0.27 + 184.0525 C9H11ClNO+ 2 184.0524 0.69 + 194.0729 C11H13ClN+ 2 194.0731 -0.86 + 212.0837 C11H15ClNO+ 2 212.0837 0.07 + 252.1149 C14H19ClNO+ 1 252.115 -0.45 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 73.0648 9734965 64 + 76.9788 2917837 19 + 119.0855 1543225.5 10 + 134.0964 8707030 58 + 146.0964 5282333 35 + 148.112 1503836.5 10 + 158.0965 3355134.2 22 + 160.1121 4979319 33 + 176.1433 114790240 765 + 184.0525 4189724 27 + 194.0729 3377153 22 + 212.0837 5839221.5 38 + 252.1149 149900560 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026804.txt b/Eawag/MSBNK-Eawag-EQ00026804.txt new file mode 100644 index 0000000000..c7d6560bf0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026804.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ00026804 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0059-0900000000-dce552c5a49d22ef597e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.37 + 76.9788 C2H2ClO+ 1 76.9789 -0.51 + 91.0543 C7H7+ 1 91.0542 0.38 + 105.0699 C8H9+ 1 105.0699 0.07 + 108.0807 C7H10N+ 1 108.0808 -0.6 + 109.0649 C7H9O+ 2 109.0648 0.98 + 117.07 C9H9+ 1 117.0699 0.73 + 118.0655 C8H8N+ 1 118.0651 3.44 + 119.073 C8H9N+ 1 119.073 0.63 + 119.0855 C9H11+ 1 119.0855 -0.23 + 120.0809 C8H10N+ 1 120.0808 0.86 + 130.065 C9H8N+ 1 130.0651 -1.12 + 131.0729 C9H9N+ 1 131.073 -0.51 + 132.0808 C9H10N+ 1 132.0808 0.55 + 133.0886 C9H11N+ 1 133.0886 -0.35 + 134.0964 C9H12N+ 1 134.0964 0.01 + 135.0801 C9H11O+ 1 135.0804 -2.64 + 143.0732 C10H9N+ 1 143.073 1.67 + 144.081 C10H10N+ 1 144.0808 1.26 + 145.0887 C10H11N+ 1 145.0886 0.43 + 146.0964 C10H12N+ 1 146.0964 0.14 + 147.1042 C10H13N+ 1 147.1043 -0.47 + 148.1121 C10H14N+ 1 148.1121 -0.13 + 158.0965 C11H12N+ 1 158.0964 0.16 + 159.1044 C11H13N+ 1 159.1043 0.76 + 160.1121 C11H14N+ 1 160.1121 0.01 + 162.0913 C10H12NO+ 1 162.0913 0.01 + 174.1276 C12H16N+ 1 174.1277 -0.66 + 176.1433 C12H18N+ 1 176.1434 -0.19 + 184.0524 C9H11ClNO+ 2 184.0524 0.02 + 194.073 C11H13ClN+ 2 194.0731 -0.63 + 212.0839 C11H15ClNO+ 2 212.0837 1.22 + 252.1149 C14H19ClNO+ 1 252.115 -0.15 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 73.0648 6808714 74 + 76.9788 8104052 88 + 91.0543 4887691.5 53 + 105.0699 944273.2 10 + 108.0807 3539527.8 38 + 109.0649 2034615.5 22 + 117.07 3409669 37 + 118.0655 1660959.2 18 + 119.073 2588196 28 + 119.0855 4410964 47 + 120.0809 4512216.5 49 + 130.065 1368502.2 14 + 131.0729 2437224.5 26 + 132.0808 3635833.5 39 + 133.0886 13054945 141 + 134.0964 37924336 412 + 135.0801 1304735.2 14 + 143.0732 2467181.2 26 + 144.081 3201990.8 34 + 145.0887 4214113 45 + 146.0964 13757532 149 + 147.1042 3208624.5 34 + 148.1121 4604384.5 50 + 158.0965 6715092 73 + 159.1044 4208614.5 45 + 160.1121 10514263 114 + 162.0913 2449862.8 26 + 174.1276 1019663.1 11 + 176.1433 91862576 999 + 184.0524 8020036.5 87 + 194.073 2530685 27 + 212.0839 3383299.5 36 + 252.1149 21572234 234 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026805.txt b/Eawag/MSBNK-Eawag-EQ00026805.txt new file mode 100644 index 0000000000..8ef31f3937 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026805.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ00026805 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1900000000-d1f1dcef01a724d3b15d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.26 + 65.0386 C5H5+ 1 65.0386 0.46 + 73.0647 C4H9O+ 1 73.0648 -0.78 + 76.9788 C2H2ClO+ 1 76.9789 -0.51 + 79.0541 C6H7+ 1 79.0542 -1.44 + 91.0542 C7H7+ 1 91.0542 0.22 + 93.0573 C6H7N+ 1 93.0573 -0.33 + 93.0698 C7H9+ 1 93.0699 -0.69 + 95.0491 C6H7O+ 1 95.0491 -0.34 + 103.0541 C8H7+ 1 103.0542 -0.93 + 104.0619 C8H8+ 1 104.0621 -1.6 + 105.0699 C8H9+ 1 105.0699 0.21 + 106.0651 C7H8N+ 1 106.0651 -0.43 + 107.073 C7H9N+ 1 107.073 0.76 + 107.0855 C8H11+ 1 107.0855 0.1 + 108.0807 C7H10N+ 1 108.0808 -0.39 + 109.0648 C7H9O+ 2 109.0648 0 + 115.0542 C9H7+ 1 115.0542 -0.21 + 116.0622 C9H8+ 1 116.0621 1.61 + 117.0699 C9H9+ 1 117.0699 0.01 + 118.0652 C8H8N+ 1 118.0651 0.34 + 119.073 C8H9N+ 1 119.073 0.12 + 119.0856 C9H11+ 1 119.0855 0.35 + 120.0808 C8H10N+ 1 120.0808 0.16 + 129.07 C10H9+ 1 129.0699 1.2 + 130.0652 C9H8N+ 1 130.0651 0.4 + 131.073 C9H9N+ 1 131.073 0.07 + 131.0854 C10H11+ 1 131.0855 -1.35 + 132.0808 C9H10N+ 1 132.0808 -0.14 + 133.0886 C9H11N+ 1 133.0886 -0.35 + 134.0964 C9H12N+ 1 134.0964 -0.1 + 135.0805 C9H11O+ 2 135.0804 0.07 + 136.1119 C9H14N+ 1 136.1121 -1.63 + 143.073 C10H9N+ 1 143.073 0.07 + 144.0809 C10H10N+ 1 144.0808 0.62 + 145.0886 C10H11N+ 1 145.0886 -0.1 + 146.0604 C9H8NO+ 1 146.06 2.18 + 146.0964 C10H12N+ 1 146.0964 0.03 + 147.0683 C9H9NO+ 1 147.0679 2.7 + 147.1039 C10H13N+ 1 147.1043 -2.23 + 148.0761 C9H10NO+ 1 148.0757 2.61 + 148.1123 C10H14N+ 1 148.1121 1.21 + 158.0965 C11H12N+ 1 158.0964 0.26 + 159.1041 C11H13N+ 1 159.1043 -0.87 + 160.1121 C11H14N+ 1 160.1121 -0.08 + 161.1198 C11H15N+ 1 161.1199 -0.92 + 162.0914 C10H12NO+ 1 162.0913 0.38 + 174.1276 C12H16N+ 1 174.1277 -0.57 + 176.1433 C12H18N+ 1 176.1434 -0.19 + 184.0523 C9H11ClNO+ 2 184.0524 -0.39 + 212.0838 C11H15ClNO+ 2 212.0837 0.5 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 56.0495 540612.7 15 + 65.0386 687739.7 19 + 73.0647 4330665 120 + 76.9788 6157256.5 171 + 79.0541 1741935 48 + 91.0542 16791074 467 + 93.0573 837594.6 23 + 93.0698 2539448.8 70 + 95.0491 910071.9 25 + 103.0541 1669222.6 46 + 104.0619 1111936.1 30 + 105.0699 2254322 62 + 106.0651 1481267.5 41 + 107.073 1031932.2 28 + 107.0855 1370017.1 38 + 108.0807 8088545 225 + 109.0648 3840424.2 106 + 115.0542 3121510.2 86 + 116.0622 443165.3 12 + 117.0699 9092706 253 + 118.0652 4320487.5 120 + 119.073 8895841 247 + 119.0856 4767128 132 + 120.0808 9162502 254 + 129.07 695199 19 + 130.0652 4199995 116 + 131.073 5755237.5 160 + 131.0854 1370351.1 38 + 132.0808 10490988 291 + 133.0886 25488414 709 + 134.0964 35899748 999 + 135.0805 816389.8 22 + 136.1119 563565 15 + 143.073 5326027.5 148 + 144.0809 8051540.5 224 + 145.0886 6030998 167 + 146.0604 1202475.6 33 + 146.0964 14970410 416 + 147.0683 476962.7 13 + 147.1039 2373887 66 + 148.0761 756582.2 21 + 148.1123 4056962.5 112 + 158.0965 7583325.5 211 + 159.1041 4344262.5 120 + 160.1121 12098765 336 + 161.1198 1158642 32 + 162.0914 1960615 54 + 174.1276 934839.7 26 + 176.1433 27945900 777 + 184.0523 5584146.5 155 + 212.0838 703130.9 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026806.txt b/Eawag/MSBNK-Eawag-EQ00026806.txt new file mode 100644 index 0000000000..0a53366747 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026806.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ00026806 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001l-2900000000-eae12a83494bef6f695c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.25 + 65.0385 C5H5+ 1 65.0386 -0.83 + 73.0647 C4H9O+ 1 73.0648 -1.51 + 76.9788 C2H2ClO+ 1 76.9789 -0.9 + 78.0465 C6H6+ 1 78.0464 1.36 + 79.0543 C6H7+ 1 79.0542 0.69 + 91.0542 C7H7+ 1 91.0542 -0.03 + 93.0574 C6H7N+ 1 93.0573 0.9 + 93.0698 C7H9+ 1 93.0699 -0.69 + 95.0491 C6H7O+ 1 95.0491 -0.26 + 103.0542 C8H7+ 1 103.0542 0.04 + 104.062 C8H8+ 1 104.0621 -0.57 + 105.0698 C8H9+ 1 105.0699 -0.37 + 106.0652 C7H8N+ 1 106.0651 1.08 + 107.0733 C7H9N+ 1 107.073 3.62 + 108.0808 C7H10N+ 1 108.0808 -0.18 + 109.0648 C7H9O+ 2 109.0648 0 + 115.0543 C9H7+ 1 115.0542 0.32 + 116.0622 C9H8+ 1 116.0621 1.41 + 117.0574 C8H7N+ 1 117.0573 1.08 + 117.0699 C9H9+ 1 117.0699 -0.18 + 118.0651 C8H8N+ 1 118.0651 0.08 + 119.073 C8H9N+ 1 119.073 0.25 + 119.0855 C9H11+ 1 119.0855 -0.23 + 120.0808 C8H10N+ 1 120.0808 0.16 + 130.0651 C9H8N+ 1 130.0651 0.05 + 131.073 C9H9N+ 1 131.073 0.54 + 132.0808 C9H10N+ 1 132.0808 0.2 + 133.0886 C9H11N+ 1 133.0886 -0.35 + 134.0964 C9H12N+ 1 134.0964 -0.22 + 143.0732 C10H9N+ 1 143.073 1.88 + 144.0808 C10H10N+ 1 144.0808 0.2 + 145.0886 C10H11N+ 1 145.0886 -0.2 + 146.06 C9H8NO+ 1 146.06 -0.01 + 146.0964 C10H12N+ 1 146.0964 0.03 + 147.0679 C9H9NO+ 1 147.0679 0.32 + 148.1119 C10H14N+ 1 148.1121 -1.06 + 158.0965 C11H12N+ 1 158.0964 0.26 + 159.1042 C11H13N+ 1 159.1043 -0.1 + 160.1121 C11H14N+ 1 160.1121 0.01 + 176.1435 C12H18N+ 1 176.1434 0.59 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 53.0386 516760 21 + 65.0385 2041205 83 + 73.0647 1749874.8 71 + 76.9788 3643506 149 + 78.0465 625676.6 25 + 79.0543 2494580.8 102 + 91.0542 24323212 999 + 93.0574 4420524.5 181 + 93.0698 2973287.5 122 + 95.0491 2364150.8 97 + 103.0542 2821012 115 + 104.062 2069435.2 84 + 105.0698 2659320.2 109 + 106.0652 2361576 96 + 107.0733 1939504.8 79 + 108.0808 8249672 338 + 109.0648 3297491.5 135 + 115.0543 6072421 249 + 116.0622 786561.5 32 + 117.0574 2391499.5 98 + 117.0699 9308200 382 + 118.0651 6855929 281 + 119.073 14407910 591 + 119.0855 3242962.2 133 + 120.0808 7214236.5 296 + 130.0651 5723025.5 235 + 131.073 8928516 366 + 132.0808 12890525 529 + 133.0886 17693876 726 + 134.0964 13684790 562 + 143.0732 4248058 174 + 144.0808 9645789 396 + 145.0886 6145735.5 252 + 146.06 1055179 43 + 146.0964 10004455 410 + 147.0679 913298.3 37 + 148.1119 1402916.9 57 + 158.0965 4141250.8 170 + 159.1042 2144898 88 + 160.1121 5866893.5 240 + 176.1435 3278943.8 134 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026807.txt b/Eawag/MSBNK-Eawag-EQ00026807.txt new file mode 100644 index 0000000000..f594206f19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026807.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ00026807 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00l6-5900000000-5727ff36ba00f3e57ed4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.23 + 53.0386 C4H5+ 1 53.0386 -0.18 + 65.0386 C5H5+ 1 65.0386 -0.01 + 76.9789 C2H2ClO+ 1 76.9789 0.09 + 77.0385 C6H5+ 1 77.0386 -0.8 + 78.0464 C6H6+ 1 78.0464 0.29 + 79.0542 C6H7+ 1 79.0542 0.01 + 91.0542 C7H7+ 1 91.0542 -0.03 + 93.0573 C6H7N+ 1 93.0573 0.32 + 93.0698 C7H9+ 1 93.0699 -1.18 + 95.0491 C6H7O+ 1 95.0491 -0.34 + 102.0466 C8H6+ 1 102.0464 2 + 103.0542 C8H7+ 1 103.0542 -0.19 + 104.0496 C7H6N+ 1 104.0495 1.58 + 104.0619 C8H8+ 1 104.0621 -1.23 + 105.0699 C8H9+ 1 105.0699 0.28 + 106.0651 C7H8N+ 1 106.0651 0.07 + 107.0729 C7H9N+ 1 107.073 -0.23 + 108.0806 C7H10N+ 1 108.0808 -1.24 + 115.0542 C9H7+ 1 115.0542 0.19 + 116.0621 C9H8+ 1 116.0621 0.3 + 117.0573 C8H7N+ 1 117.0573 -0.1 + 117.0697 C9H9+ 1 117.0699 -1.1 + 118.0651 C8H8N+ 1 118.0651 -0.37 + 119.073 C8H9N+ 1 119.073 0.5 + 119.0855 C9H11+ 1 119.0855 -0.55 + 120.0807 C8H10N+ 1 120.0808 -0.73 + 128.062 C10H8+ 1 128.0621 -0.48 + 130.0651 C9H8N+ 1 130.0651 0.17 + 131.0729 C9H9N+ 1 131.073 -0.16 + 132.0807 C9H10N+ 1 132.0808 -0.37 + 133.0885 C9H11N+ 1 133.0886 -0.7 + 134.0962 C9H12N+ 1 134.0964 -1.35 + 142.065 C10H8N+ 1 142.0651 -1.13 + 143.073 C10H9N+ 1 143.073 0.6 + 144.0808 C10H10N+ 1 144.0808 0.09 + 145.0886 C10H11N+ 1 145.0886 -0.2 + 146.0964 C10H12N+ 1 146.0964 -0.18 + 158.0964 C11H12N+ 1 158.0964 -0.13 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.0229 1074523.4 31 + 53.0386 2207304.8 64 + 65.0386 8558441 250 + 76.9789 1173220.8 34 + 77.0385 1653602.6 48 + 78.0464 2934401 85 + 79.0542 3073280.2 89 + 91.0542 34118620 999 + 93.0573 9162322 268 + 93.0698 2013120.6 58 + 95.0491 7156432 209 + 102.0466 568445.6 16 + 103.0542 4379495 128 + 104.0496 893694.8 26 + 104.0619 2341599 68 + 105.0699 3139116.5 91 + 106.0651 3590844.2 105 + 107.0729 1727057.9 50 + 108.0806 2761286 80 + 115.0542 10980087 321 + 116.0621 1392028.8 40 + 117.0573 7678296 224 + 117.0697 3666208.5 107 + 118.0651 9306433 272 + 119.073 8272392 242 + 119.0855 563513.1 16 + 120.0807 2508969.8 73 + 128.062 933520.8 27 + 130.0651 13175854 385 + 131.0729 8505813 249 + 132.0807 12530572 366 + 133.0885 2946055.2 86 + 134.0962 991553.6 29 + 142.065 548984.3 16 + 143.073 3909936.5 114 + 144.0808 10705646 313 + 145.0886 3221121 94 + 146.0964 2560136 74 + 158.0964 1543017.2 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026808.txt b/Eawag/MSBNK-Eawag-EQ00026808.txt new file mode 100644 index 0000000000..7f075df59f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026808.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ00026808 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-9800000000-78ee59e28f8b45aed396 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.0229 C4H3+ 1 51.0229 -0.45 + 53.0386 C4H5+ 1 53.0386 -0.04 + 63.0229 C5H3+ 1 63.0229 -0.11 + 65.0386 C5H5+ 1 65.0386 -0.36 + 66.0465 C5H6+ 1 66.0464 0.88 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0463 C6H6+ 1 78.0464 -0.98 + 79.0542 C6H7+ 1 79.0542 -0.09 + 89.0385 C7H5+ 1 89.0386 -0.87 + 90.0464 C7H6+ 1 90.0464 -0.24 + 91.0542 C7H7+ 1 91.0542 0.13 + 93.0573 C6H7N+ 1 93.0573 -0.09 + 95.0491 C6H7O+ 1 95.0491 -0.09 + 102.0464 C8H6+ 1 102.0464 -0.24 + 103.0542 C8H7+ 1 103.0542 -0.41 + 104.0621 C8H8+ 1 104.0621 0.45 + 105.07 C8H9+ 1 105.0699 0.87 + 106.0651 C7H8N+ 1 106.0651 0.22 + 115.0542 C9H7+ 1 115.0542 -0.34 + 116.0496 C8H6N+ 1 116.0495 1.44 + 116.062 C9H8+ 1 116.0621 -0.03 + 117.0573 C8H7N+ 1 117.0573 -0.16 + 118.065 C8H8N+ 1 118.0651 -0.89 + 119.0728 C8H9N+ 1 119.073 -1.04 + 120.0806 C8H10N+ 1 120.0808 -1.68 + 128.0493 C9H6N+ 1 128.0495 -1.06 + 128.0618 C10H8+ 1 128.0621 -2.03 + 130.0651 C9H8N+ 1 130.0651 0.17 + 131.0729 C9H9N+ 1 131.073 -0.39 + 132.0806 C9H10N+ 1 132.0808 -1.3 + 142.0651 C10H8N+ 1 142.0651 -0.49 + 143.0729 C10H9N+ 1 143.073 -0.25 + 144.0808 C10H10N+ 1 144.0808 0.2 + 145.0886 C10H11N+ 1 145.0886 0.22 + 146.0598 C9H8NO+ 1 146.06 -1.79 + 156.081 C11H10N+ 1 156.0808 1.69 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0151 777887.4 32 + 51.0229 3364280.8 139 + 53.0386 2834192.8 117 + 63.0229 851716.2 35 + 65.0386 12687852 525 + 66.0465 1013818.1 41 + 77.0385 1703097 70 + 78.0463 3370847.8 139 + 79.0542 2116831.2 87 + 89.0385 1609007.4 66 + 90.0464 956816.6 39 + 91.0542 24130098 999 + 93.0573 6882260.5 284 + 95.0491 8328346 344 + 102.0464 874854.6 36 + 103.0542 4166926.2 172 + 104.0621 1203922.6 49 + 105.07 1842551.8 76 + 106.0651 3779008.5 156 + 115.0542 8749357 362 + 116.0496 394436.2 16 + 116.062 948022.2 39 + 117.0573 7574885.5 313 + 118.065 5072026.5 209 + 119.0728 1830407.2 75 + 120.0806 340205.9 14 + 128.0493 511308.4 21 + 128.0618 570859.9 23 + 130.0651 13414627 555 + 131.0729 2489069.2 103 + 132.0806 2432888.2 100 + 142.0651 776650.6 32 + 143.0729 1853358.2 76 + 144.0808 4989333.5 206 + 145.0886 405348.7 16 + 146.0598 537363.9 22 + 156.081 285991.8 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00026809.txt b/Eawag/MSBNK-Eawag-EQ00026809.txt new file mode 100644 index 0000000000..dd2b568e85 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00026809.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00026809 +RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 268 +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.1339066 +CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 284.1412 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-9400000000-9a35f2dd5d021ec96169 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.72 + 51.0229 C4H3+ 1 51.0229 0.07 + 53.0386 C4H5+ 1 53.0386 0.39 + 63.0229 C5H3+ 1 63.0229 -0.17 + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0465 C5H6+ 1 66.0464 0.88 + 77.0385 C6H5+ 1 77.0386 -0.4 + 78.0464 C6H6+ 1 78.0464 -0.5 + 79.0542 C6H7+ 1 79.0542 0.2 + 89.0385 C7H5+ 1 89.0386 -1.13 + 90.0463 C7H6+ 1 90.0464 -1.34 + 91.0542 C7H7+ 1 91.0542 -0.12 + 92.0493 C6H6N+ 1 92.0495 -1.37 + 93.0573 C6H7N+ 1 93.0573 0.08 + 95.0491 C6H7O+ 1 95.0491 -0.18 + 102.0464 C8H6+ 1 102.0464 -0.32 + 103.0542 C8H7+ 1 103.0542 0.11 + 104.0492 C7H6N+ 1 104.0495 -2.38 + 105.0699 C8H9+ 1 105.0699 -0.22 + 106.065 C7H8N+ 1 106.0651 -0.79 + 115.0542 C9H7+ 1 115.0542 -0.41 + 117.0572 C8H7N+ 1 117.0573 -0.68 + 118.0651 C8H8N+ 1 118.0651 -0.18 + 128.0619 C10H8+ 1 128.0621 -0.96 + 130.0652 C9H8N+ 1 130.0651 0.52 + 131.0731 C9H9N+ 1 131.073 0.77 + 132.0802 C9H10N+ 1 132.0808 -4.07 + 142.0652 C10H8N+ 1 142.0651 0.8 + 143.0732 C10H9N+ 1 143.073 1.88 + 144.081 C10H10N+ 1 144.0808 1.26 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.0151 2557055 169 + 51.0229 6690102 442 + 53.0386 2796237.8 185 + 63.0229 2152059.5 142 + 65.0386 15099251 999 + 66.0465 1920952.6 127 + 77.0385 2356661 155 + 78.0464 3127797.2 206 + 79.0542 1302453.5 86 + 89.0385 4185170.2 276 + 90.0463 1596665 105 + 91.0542 12555779 830 + 92.0493 637363.9 42 + 93.0573 3473804 229 + 95.0491 8862223 586 + 102.0464 903844.8 59 + 103.0542 4751652 314 + 104.0492 955229.9 63 + 105.0699 499497.7 33 + 106.065 2163610.5 143 + 115.0542 6420198.5 424 + 117.0572 4897218 324 + 118.0651 1424597.8 94 + 128.0619 502085.1 33 + 130.0652 8529790 564 + 131.0731 424114.1 28 + 132.0802 264336.4 17 + 142.0652 600988.4 39 + 143.0732 1402296.4 92 + 144.081 1684296.6 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027401.txt b/Eawag/MSBNK-Eawag-EQ00027401.txt new file mode 100644 index 0000000000..b081dd1e45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027401.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00027401 +RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 274 +CH$NAME: Alachlor +CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 15972-60-8 +CH$LINK: CHEBI 2533 +CH$LINK: KEGG C10928 +CH$LINK: PUBCHEM CID:2078 +CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1994 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.464 min +MS$FOCUSED_ION: BASE_PEAK 238.0993 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0190000000-4339b1eb27fbee9e6685 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.1276 C11H16N+ 1 162.1277 -0.52 + 220.0892 C13H15ClN+ 1 220.0888 2.21 + 238.0992 C13H17ClNO+ 1 238.0993 -0.66 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 162.1276 2341378.2 138 + 220.0892 300605.9 17 + 238.0992 16934404 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027402.txt b/Eawag/MSBNK-Eawag-EQ00027402.txt new file mode 100644 index 0000000000..81347b03ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027402.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00027402 +RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 274 +CH$NAME: Alachlor +CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 15972-60-8 +CH$LINK: CHEBI 2533 +CH$LINK: KEGG C10928 +CH$LINK: PUBCHEM CID:2078 +CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1994 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.464 min +MS$FOCUSED_ION: BASE_PEAK 238.0993 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01p9-0590000000-c5de3446d1d5dff6e521 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0105 C3H5ClN+ 1 90.0105 0.29 + 146.0965 C10H12N+ 1 146.0964 0.24 + 160.1121 C11H14N+ 1 160.1121 0.39 + 162.1276 C11H16N+ 1 162.1277 -0.61 + 208.0889 C12H15ClN+ 1 208.0888 0.67 + 224.0836 C12H15ClNO+ 1 224.0837 -0.43 + 238.0992 C13H17ClNO+ 1 238.0993 -0.59 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 90.0105 1105826 115 + 146.0965 179999.8 18 + 160.1121 197827.2 20 + 162.1276 6272586.5 653 + 208.0889 497903.6 51 + 224.0836 543841.1 56 + 238.0992 9582056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027403.txt b/Eawag/MSBNK-Eawag-EQ00027403.txt new file mode 100644 index 0000000000..8b0fc12617 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027403.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00027403 +RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 274 +CH$NAME: Alachlor +CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 15972-60-8 +CH$LINK: CHEBI 2533 +CH$LINK: KEGG C10928 +CH$LINK: PUBCHEM CID:2078 +CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1994 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.464 min +MS$FOCUSED_ION: BASE_PEAK 238.0993 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1910000000-94544dbcb30b1a49d6dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1 + 90.0105 C3H5ClN+ 1 90.0105 -0.22 + 118.0652 C8H8N+ 1 118.0651 0.27 + 132.0809 C9H10N+ 1 132.0808 0.67 + 134.0966 C9H12N+ 1 134.0964 1.49 + 145.1011 C11H13+ 1 145.1012 -0.33 + 146.0964 C10H12N+ 1 146.0964 -0.49 + 147.1042 C10H13N+ 1 147.1043 -0.26 + 160.1115 C11H14N+ 1 160.1121 -3.71 + 162.1276 C11H16N+ 1 162.1277 -0.8 + 172.1122 C12H14N+ 1 172.1121 0.54 + 174.0918 C11H12NO+ 1 174.0913 2.63 + 206.0731 C12H13ClN+ 1 206.0731 -0.04 + 220.0889 C13H15ClN+ 1 220.0888 0.89 + 238.0991 C13H17ClNO+ 1 238.0993 -0.91 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 76.9788 226684.1 33 + 90.0105 1481827.2 218 + 118.0652 118968.1 17 + 132.0809 127290.5 18 + 134.0966 235087.7 34 + 145.1011 188162.3 27 + 146.0964 474554.1 70 + 147.1042 1065534 157 + 160.1115 97078.1 14 + 162.1276 6767740.5 999 + 172.1122 135661.1 20 + 174.0918 149986.9 22 + 206.0731 263421.9 38 + 220.0889 464667.1 68 + 238.0991 1013708.7 149 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027404.txt b/Eawag/MSBNK-Eawag-EQ00027404.txt new file mode 100644 index 0000000000..86868e8411 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027404.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00027404 +RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 274 +CH$NAME: Alachlor +CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 15972-60-8 +CH$LINK: CHEBI 2533 +CH$LINK: KEGG C10928 +CH$LINK: PUBCHEM CID:2078 +CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1994 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.464 min +MS$FOCUSED_ION: BASE_PEAK 238.0993 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ot-1900000000-0dc84f7ce5ea8c11c096 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1.4 + 90.0105 C3H5ClN+ 1 90.0105 0.12 + 117.0572 C8H7N+ 1 117.0573 -0.75 + 118.0649 C8H8N+ 1 118.0651 -2.12 + 132.0808 C9H10N+ 1 132.0808 0.32 + 134.0965 C9H12N+ 1 134.0964 0.35 + 146.0963 C10H12N+ 1 146.0964 -0.91 + 147.1042 C10H13N+ 1 147.1043 -0.26 + 160.112 C11H14N+ 1 160.1121 -0.28 + 161.1196 C11H15N+ 1 161.1199 -1.77 + 162.1276 C11H16N+ 1 162.1277 -0.71 + 171.1041 C12H13N+ 1 171.1043 -1.07 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 76.9788 261303.4 73 + 90.0105 1102763.4 308 + 117.0572 51749.7 14 + 118.0649 188673.9 52 + 132.0808 651255.1 182 + 134.0965 328338 91 + 146.0963 547633.3 153 + 147.1042 3569188.2 999 + 160.112 96432.6 26 + 161.1196 116077.7 32 + 162.1276 3552176.8 994 + 171.1041 71828.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027405.txt b/Eawag/MSBNK-Eawag-EQ00027405.txt new file mode 100644 index 0000000000..d3813953f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027405.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00027405 +RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 274 +CH$NAME: Alachlor +CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 15972-60-8 +CH$LINK: CHEBI 2533 +CH$LINK: KEGG C10928 +CH$LINK: PUBCHEM CID:2078 +CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1994 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.464 min +MS$FOCUSED_ION: BASE_PEAK 238.0993 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000t-0900000000-f65f0060085da925e22d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1 + 90.0105 C3H5ClN+ 1 90.0105 -0.13 + 105.0699 C8H9+ 1 105.0699 -0.08 + 117.0572 C8H7N+ 1 117.0573 -0.75 + 118.0649 C8H8N+ 1 118.0651 -1.99 + 130.0653 C9H8N+ 1 130.0651 0.99 + 131.0729 C9H9N+ 1 131.073 -0.51 + 132.0807 C9H10N+ 1 132.0808 -0.37 + 133.0887 C9H11N+ 1 133.0886 0.45 + 134.0965 C9H12N+ 1 134.0964 0.47 + 146.0965 C10H12N+ 1 146.0964 0.66 + 147.1042 C10H13N+ 1 147.1043 -0.15 + 157.0883 C11H11N+ 1 157.0886 -1.7 + 162.1277 C11H16N+ 1 162.1277 -0.42 + 163.1113 C11H15O+ 1 163.1117 -2.71 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 76.9788 225459.5 63 + 90.0105 713036.8 199 + 105.0699 267776.4 74 + 117.0572 152306 42 + 118.0649 312243.8 87 + 130.0653 214251 59 + 131.0729 174689.4 48 + 132.0807 2240915.2 626 + 133.0887 221183.5 61 + 134.0965 227699.1 63 + 146.0965 651574.7 182 + 147.1042 3571278.8 999 + 157.0883 77263.5 21 + 162.1277 1192585.5 333 + 163.1113 201587 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027406.txt b/Eawag/MSBNK-Eawag-EQ00027406.txt new file mode 100644 index 0000000000..2ababc3f0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027406.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00027406 +RECORD_TITLE: Alachlor; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 274 +CH$NAME: Alachlor +CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.1182566 +CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 15972-60-8 +CH$LINK: CHEBI 2533 +CH$LINK: KEGG C10928 +CH$LINK: PUBCHEM CID:2078 +CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1994 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.464 min +MS$FOCUSED_ION: BASE_PEAK 238.0993 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97784955.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001j-0900000000-848ee095748c7e6fcc14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0416 C3H5N+ 1 55.0417 -1.78 + 76.9788 C2H2ClO+ 1 76.9789 -0.7 + 90.0105 C3H5ClN+ 1 90.0105 0.12 + 91.0542 C7H7+ 1 91.0542 -0.2 + 105.0699 C8H9+ 1 105.0699 -0.08 + 117.0573 C8H7N+ 1 117.0573 0.17 + 117.0697 C9H9+ 1 117.0699 -1.68 + 118.065 C8H8N+ 1 118.0651 -0.76 + 119.0728 C8H9N+ 1 119.073 -1.29 + 130.065 C9H8N+ 1 130.0651 -0.77 + 131.0731 C9H9N+ 1 131.073 1.47 + 132.0807 C9H10N+ 1 132.0808 -0.37 + 133.0885 C9H11N+ 1 133.0886 -0.81 + 144.0808 C10H10N+ 1 144.0808 -0.12 + 146.0963 C10H12N+ 1 146.0964 -0.59 + 147.1042 C10H13N+ 1 147.1043 -0.47 + 158.0963 C11H12N+ 1 158.0964 -0.51 + 162.1277 C11H16N+ 1 162.1277 -0.14 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0416 61994.7 17 + 76.9788 158301.5 43 + 90.0105 447946.7 122 + 91.0542 308834.4 84 + 105.0699 258324.5 70 + 117.0573 577750.3 158 + 117.0697 80076.2 21 + 118.065 454223.5 124 + 119.0728 312005.5 85 + 130.065 282641.9 77 + 131.0731 182421.4 50 + 132.0807 3640237 999 + 133.0885 147296.2 40 + 144.0808 249327 68 + 146.0963 792779.2 217 + 147.1042 1631740.1 447 + 158.0963 106668 29 + 162.1277 269100.5 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027501.txt b/Eawag/MSBNK-Eawag-EQ00027501.txt new file mode 100644 index 0000000000..e4b8176723 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00027501 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-58f57537b6cb81977b64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.9662 C8H5Cl2O2+ 1 202.9661 0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 202.9662 530495.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027502.txt b/Eawag/MSBNK-Eawag-EQ00027502.txt new file mode 100644 index 0000000000..0c55a8f509 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027502.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00027502 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-5c965e5300a84ad69dfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.9661 C8H5Cl2O2+ 1 202.9661 0.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 202.9661 499103.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027503.txt b/Eawag/MSBNK-Eawag-EQ00027503.txt new file mode 100644 index 0000000000..836e21a0d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027503.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00027503 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-0f2614ecb9f9c65a888c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.9763 C6H5Cl2+ 1 146.9763 -0.2 + 187.9424 C7H2Cl2O2+ 1 187.9426 -1.07 + 202.9661 C8H5Cl2O2+ 1 202.9661 -0.08 + 205.9533 C7H4Cl2O3+ 1 205.9532 0.7 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 146.9763 6406.9 17 + 187.9424 32559.6 90 + 202.9661 359589.2 999 + 205.9533 92612.3 257 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027504.txt b/Eawag/MSBNK-Eawag-EQ00027504.txt new file mode 100644 index 0000000000..757d2d1378 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027504.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00027504 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0290000000-581f0837f7ed47f9eb5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.9738 C7H2ClO2+ 1 152.9738 0 + 159.9477 C6H2Cl2O+ 1 159.9477 -0.26 + 187.9426 C7H2Cl2O2+ 1 187.9426 -0.42 + 202.9661 C8H5Cl2O2+ 1 202.9661 0.07 + 205.9533 C7H4Cl2O3+ 1 205.9532 0.33 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 152.9738 13576 57 + 159.9477 44280.8 188 + 187.9426 57787.6 246 + 202.9661 119329.6 509 + 205.9533 234075.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027505.txt b/Eawag/MSBNK-Eawag-EQ00027505.txt new file mode 100644 index 0000000000..ccf92ea4ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027505.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00027505 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0970000000-f94839c2cea1c67edb37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.9738 C7H2ClO2+ 1 152.9738 -0.1 + 159.9478 C6H2Cl2O+ 1 159.9477 0.4 + 187.9426 C7H2Cl2O2+ 1 187.9426 -0.01 + 202.9662 C8H5Cl2O2+ 1 202.9661 0.67 + 205.9533 C7H4Cl2O3+ 1 205.9532 0.48 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 152.9738 48490.7 232 + 159.9478 159531.1 763 + 187.9426 51693.6 247 + 202.9662 21152.7 101 + 205.9533 208613.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027506.txt b/Eawag/MSBNK-Eawag-EQ00027506.txt new file mode 100644 index 0000000000..6ccbc12220 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027506.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00027506 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1910000000-48c7a34bfcef59b279e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.984 C3H2Cl+ 1 72.984 0.09 + 96.9841 C5H2Cl+ 1 96.984 1.06 + 108.9839 C6H2Cl+ 1 108.984 -0.11 + 114.9947 C5H4ClO+ 1 114.9945 1.31 + 124.9789 C6H2ClO+ 1 124.9789 -0.14 + 152.9738 C7H2ClO2+ 1 152.9738 0.2 + 159.9478 C6H2Cl2O+ 1 159.9477 0.31 + 187.9431 C7H2Cl2O2+ 1 187.9426 2.34 + 205.9533 C7H4Cl2O3+ 1 205.9532 0.63 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 72.984 25662.6 127 + 96.9841 38741.5 191 + 108.9839 10980 54 + 114.9947 16829.3 83 + 124.9789 24913.2 123 + 152.9738 74713.2 370 + 159.9478 201692.1 999 + 187.9431 16340.9 80 + 205.9533 71892.9 356 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027507.txt b/Eawag/MSBNK-Eawag-EQ00027507.txt new file mode 100644 index 0000000000..e4716fecc5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027507.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00027507 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-9600000000-3672c000fddea2be2c35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 74.0151 C6H2+ 1 74.0151 0.42 + 75.0229 C6H3+ 1 75.0229 -0.89 + 90.0101 C6H2O+ 1 90.01 0.96 + 96.984 C5H2Cl+ 1 96.984 0.67 + 108.9843 C6H2Cl+ 1 108.984 3.11 + 114.9946 C5H4ClO+ 1 114.9945 0.32 + 124.9788 C6H2ClO+ 1 124.9789 -0.38 + 131.953 C5H2Cl2+ 1 131.9528 1.43 + 152.9736 C7H2ClO2+ 1 152.9738 -1.19 + 159.9478 C6H2Cl2O+ 1 159.9477 0.31 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 72.9839 56075.2 328 + 74.0151 16874.6 98 + 75.0229 9811.6 57 + 90.0101 38796.6 227 + 96.984 170337.8 999 + 108.9843 15044 88 + 114.9946 19217.3 112 + 124.9788 55489.9 325 + 131.953 15098.2 88 + 152.9736 30140 176 + 159.9478 64761.4 379 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027508.txt b/Eawag/MSBNK-Eawag-EQ00027508.txt new file mode 100644 index 0000000000..a3211779ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027508.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00027508 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-ea7da16589076d53b69e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0073 C5H+ 1 61.0073 -0.08 + 62.0151 C5H2+ 1 62.0151 -0.07 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.0151 C6H2+ 1 74.0151 -0.1 + 90.0101 C6H2O+ 1 90.01 0.7 + 96.984 C5H2Cl+ 1 96.984 0.51 + 108.9842 C6H2Cl+ 1 108.984 1.92 + 124.9788 C6H2ClO+ 1 124.9789 -0.81 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.0073 9221.6 37 + 62.0151 43899.2 178 + 72.984 70879.5 288 + 74.0151 40750.3 165 + 90.0101 65865.7 268 + 96.984 245363.7 999 + 108.9842 10863.2 44 + 124.9788 20695.5 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ00027509.txt b/Eawag/MSBNK-Eawag-EQ00027509.txt new file mode 100644 index 0000000000..a367113deb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00027509.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00027509 +RECORD_TITLE: Dicamba; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 275 +CH$NAME: Dicamba +CH$NAME: 3,6-dichloro-2-methoxybenzoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6Cl2O3 +CH$EXACT_MASS: 219.9693994 +CH$SMILES: COC1=C(Cl)C=CC(Cl)=C1C(O)=O +CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +CH$LINK: CAS 1918-00-9 +CH$LINK: CHEBI 81856 +CH$LINK: KEGG C18597 +CH$LINK: PUBCHEM CID:3030 +CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2922 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.184 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2073491.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01vk-9000000000-5fa3e1c1364c7cc0ba61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0072 C5H+ 1 61.0073 -0.52 + 62.0151 C5H2+ 1 62.0151 0.3 + 72.984 C3H2Cl+ 1 72.984 0.09 + 74.0151 C6H2+ 1 74.0151 -0.61 + 78.0101 C5H2O+ 1 78.01 0.49 + 90.0101 C6H2O+ 1 90.01 0.96 + 96.984 C5H2Cl+ 1 96.984 0.51 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 61.0072 29883.5 187 + 62.0151 111392.8 700 + 72.984 68860.6 432 + 74.0151 48471.6 304 + 78.0101 12698.1 79 + 90.0101 38020.1 238 + 96.984 158935.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028001.txt b/Eawag/MSBNK-Eawag-EQ00028001.txt new file mode 100644 index 0000000000..a327e37e48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028001.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00028001 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-b5163c1f5daf0d0e9491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.9775 C4H5ClNOS+ 1 149.9775 -0.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.9775 290920352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028002.txt b/Eawag/MSBNK-Eawag-EQ00028002.txt new file mode 100644 index 0000000000..c38ec9bcdd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028002.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00028002 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-b5163c1f5daf0d0e9491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.9775 C4H5ClNOS+ 1 149.9775 0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.9775 288161312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028003.txt b/Eawag/MSBNK-Eawag-EQ00028003.txt new file mode 100644 index 0000000000..29070dd6b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028003.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00028003 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-382b98753d38729d4c12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.9904 C4H2NS+ 1 95.9902 1.15 + 104.9562 C3H2ClS+ 1 104.956 1.72 + 106.9716 C3H4ClS+ 1 106.9717 -0.49 + 115.0086 C4H5NOS+ 1 115.0086 -0.04 + 118.9352 C3ClOS+ 1 118.9353 -0.56 + 120.9509 C3H2ClOS+ 1 120.9509 -0.47 + 149.9775 C4H5ClNOS+ 1 149.9775 -0.09 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 95.9904 3200798 11 + 104.9562 3093855 11 + 106.9716 3403665.2 12 + 115.0086 8295369 30 + 118.9352 3920776.2 14 + 120.9509 3138316.5 11 + 149.9775 267999392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028004.txt b/Eawag/MSBNK-Eawag-EQ00028004.txt new file mode 100644 index 0000000000..180d0e7a73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028004.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ00028004 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-c144fc188843133f4d22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0287 C2H4NO+ 1 58.0287 -0.45 + 58.995 C2H3S+ 1 58.995 -0.35 + 59.9903 CH2NS+ 1 59.9902 0.98 + 67.0179 C4H3O+ 1 67.0178 0.38 + 70.995 C3H3S+ 1 70.995 0.2 + 78.0105 C2H5ClN+ 1 78.0105 -0.47 + 78.9404 CClS+ 1 78.9404 -0.31 + 86.0059 C3H4NS+ 1 86.0059 0.29 + 92.956 C2H2ClS+ 1 92.956 -0.47 + 94.9717 C2H4ClS+ 1 94.9717 0.03 + 95.9903 C4H2NS+ 1 95.9902 0.2 + 102.9945 C4H4ClO+ 1 102.9945 -0.34 + 104.9561 C3H2ClS+ 1 104.956 0.63 + 106.0057 C3H5ClNO+ 1 106.0054 2.45 + 106.9717 C3H4ClS+ 1 106.9717 -0.21 + 115.0086 C4H5NOS+ 1 115.0086 -0.1 + 118.9353 C3ClOS+ 1 118.9353 0.21 + 120.951 C3H2ClOS+ 1 120.9509 0.35 + 132.9509 C4H2ClOS+ 1 132.9509 -0.38 + 134.954 C3H2ClNOS+ 1 134.954 0.14 + 149.9775 C4H5ClNOS+ 1 149.9775 0.01 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 58.0287 6180690.5 35 + 58.995 4166611.5 24 + 59.9903 2804372.5 16 + 67.0179 1817405.9 10 + 70.995 6392372.5 37 + 78.0105 3713410.8 21 + 78.9404 2268815.8 13 + 86.0059 3967531.5 23 + 92.956 1989482 11 + 94.9717 3549317.8 20 + 95.9903 9308621 54 + 102.9945 3314314.8 19 + 104.9561 6639188 38 + 106.0057 2289215.5 13 + 106.9717 5595356.5 32 + 115.0086 18033518 104 + 118.9353 11582430 67 + 120.951 5120094 29 + 132.9509 2578261.5 14 + 134.954 9221763 53 + 149.9775 172127520 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028005.txt b/Eawag/MSBNK-Eawag-EQ00028005.txt new file mode 100644 index 0000000000..51ef362962 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028005.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ00028005 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-5900000000-44c99295070ad519a750 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9871 C2H2S+ 1 57.9872 -0.48 + 58.0287 C2H4NO+ 1 58.0287 0.07 + 58.995 C2H3S+ 1 58.995 -0.67 + 59.9903 CH2NS+ 1 59.9902 0.15 + 62.0058 CH4NS+ 1 62.0059 -1.06 + 62.9995 C2H4Cl+ 1 62.9996 -1.22 + 63.9948 CH3ClN+ 1 63.9949 -0.6 + 66.0105 CH5ClN+ 1 66.0105 -0.6 + 67.0178 C4H3O+ 1 67.0178 -0.19 + 68.9792 C3HS+ 1 68.9793 -2.4 + 69.9746 C2NS+ 1 69.9746 -0.28 + 70.995 C3H3S+ 1 70.995 0.09 + 72.0028 C3H4S+ 1 72.0028 -0.26 + 72.984 C3H2Cl+ 1 72.984 0.4 + 74.0059 C2H4NS+ 1 74.0059 0.36 + 74.9995 C3H4Cl+ 1 74.9996 -0.9 + 78.0105 C2H5ClN+ 1 78.0105 -0.28 + 78.9403 CClS+ 1 78.9404 -1.08 + 83.9665 C3OS+ 2 83.9664 0.84 + 84.9742 C3HOS+ 1 84.9743 -0.65 + 86.0059 C3H4NS+ 1 86.0059 0.12 + 86.9632 C3ClO+ 1 86.9632 0.01 + 87.0137 C3H5NS+ 1 87.0137 -0.03 + 87.995 C3H3ClN+ 1 87.9949 1.18 + 90.0008 C2H4NOS+ 1 90.0008 -0.44 + 92.9561 C2H2ClS+ 1 92.956 1.26 + 94.9716 C2H4ClS+ 1 94.9717 -0.85 + 95.9902 C4H2NS+ 1 95.9902 -0.12 + 102.9402 C3ClS+ 1 102.9404 -1.54 + 102.9945 C4H4ClO+ 1 102.9945 -0.11 + 104.956 C3H2ClS+ 1 104.956 -0.25 + 106.0056 C3H5ClNO+ 1 106.0054 1.58 + 106.9594 C2H2ClNS+ 1 106.9591 2.53 + 106.9716 C3H4ClS+ 1 106.9717 -0.49 + 114.0007 C4H4NOS+ 1 114.0008 -0.96 + 115.0087 C4H5NOS+ 1 115.0086 0.23 + 116.9977 C4H4ClNO+ 1 116.9976 1.21 + 118.9353 C3ClOS+ 1 118.9353 0.02 + 120.9509 C3H2ClOS+ 1 120.9509 -0.28 + 132.9513 C4H2ClOS+ 1 132.9509 2.37 + 134.954 C3H2ClNOS+ 1 134.954 -0.32 + 149.9775 C4H5ClNOS+ 1 149.9775 0.01 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 57.9871 894413.2 12 + 58.0287 12053833 164 + 58.995 4327784 59 + 59.9903 3036998 41 + 62.0058 1205806.5 16 + 62.9995 1111376.2 15 + 63.9948 1035196.4 14 + 66.0105 1006567.1 13 + 67.0178 5419048.5 74 + 68.9792 867867.6 11 + 69.9746 748224.9 10 + 70.995 7266159 99 + 72.0028 1191827 16 + 72.984 1572203.2 21 + 74.0059 2614583.8 35 + 74.9995 1409412.1 19 + 78.0105 4107232.8 56 + 78.9403 3327032 45 + 83.9665 2216757.5 30 + 84.9742 1744662.6 23 + 86.0059 4447486.5 60 + 86.9632 3568764.5 48 + 87.0137 2832915.5 38 + 87.995 939475.4 12 + 90.0008 748421.6 10 + 92.9561 2788023 38 + 94.9716 3342140.5 45 + 95.9902 12710046 173 + 102.9402 1958546.2 26 + 102.9945 4787453.5 65 + 104.956 6570889.5 89 + 106.0056 1484639.2 20 + 106.9594 2315395 31 + 106.9716 3899321.2 53 + 114.0007 863310.9 11 + 115.0087 18579604 254 + 116.9977 1378992.1 18 + 118.9353 13611907 186 + 120.9509 3987177.2 54 + 132.9513 1905456.2 26 + 134.954 18298976 250 + 149.9775 72999880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028006.txt b/Eawag/MSBNK-Eawag-EQ00028006.txt new file mode 100644 index 0000000000..16ee7488b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028006.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Eawag-EQ00028006 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kb-9800000000-79968b3b8b5f84feb87e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.034 C3H4N+ 1 54.0338 2.41 + 56.9793 C2HS+ 1 56.9793 -0.34 + 57.9872 C2H2S+ 1 57.9872 0.77 + 58.0288 C2H4NO+ 1 58.0287 0.27 + 58.995 C2H3S+ 1 58.995 0.56 + 59.9902 CH2NS+ 1 59.9902 -1.12 + 60.0028 C2H4S+ 1 60.0028 -0.66 + 60.9838 C2H2Cl+ 1 60.984 -2.67 + 62.0059 CH4NS+ 1 62.0059 -0.38 + 62.9996 C2H4Cl+ 1 62.9996 -0.62 + 63.9949 CH3ClN+ 1 63.9949 0.36 + 66.0105 CH5ClN+ 1 66.0105 -0.37 + 67.0179 C4H3O+ 1 67.0178 0.38 + 68.9792 C3HS+ 1 68.9793 -2.07 + 69.9746 C2NS+ 1 69.9746 0.05 + 69.9872 C3H2S+ 1 69.9872 -0.32 + 70.995 C3H3S+ 1 70.995 0.2 + 71.9903 C2H2NS+ 1 71.9902 1.15 + 72.0028 C3H4S+ 1 72.0028 0.06 + 72.9838 C3H2Cl+ 1 72.984 -2.11 + 74.0059 C2H4NS+ 1 74.0059 0.06 + 74.9997 C3H4Cl+ 1 74.9996 1.23 + 78.0105 C2H5ClN+ 1 78.0105 0.12 + 78.9404 CClS+ 1 78.9404 0.18 + 79.9481 CHClS+ 1 79.9482 -1.26 + 82.9824 C3HNS+ 1 82.9824 -0.54 + 83.9665 C3OS+ 1 83.9664 0.75 + 84.9742 C3HOS+ 1 84.9743 -0.3 + 86.0059 C3H4NS+ 1 86.0059 0.2 + 86.9633 C3ClO+ 1 86.9632 0.71 + 87.0138 C3H5NS+ 1 87.0137 0.58 + 87.995 C3H3ClN+ 1 87.9949 1.36 + 88.979 C3H2ClO+ 1 88.9789 1.79 + 90.0008 C2H4NOS+ 1 90.0008 -0.53 + 90.9406 C2ClS+ 1 90.9404 2.63 + 92.9562 C2H2ClS+ 1 92.956 1.91 + 94.9717 C2H4ClS+ 1 94.9717 0.52 + 95.9903 C4H2NS+ 1 95.9902 0.44 + 102.9404 C3ClS+ 1 102.9404 0.01 + 102.9945 C4H4ClO+ 1 102.9945 -0.04 + 104.9561 C3H2ClS+ 1 104.956 0.55 + 106.0056 C3H5ClNO+ 1 106.0054 1.73 + 106.9593 C2H2ClNS+ 1 106.9591 1.53 + 106.9715 C3H4ClS+ 1 106.9717 -1.42 + 114.0008 C4H4NOS+ 1 114.0008 -0.15 + 115.0087 C4H5NOS+ 1 115.0086 0.36 + 116.9977 C4H4ClNO+ 1 116.9976 0.49 + 118.9353 C3ClOS+ 1 118.9353 0.47 + 120.951 C3H2ClOS+ 1 120.9509 0.42 + 132.9509 C4H2ClOS+ 1 132.9509 -0.61 + 134.954 C3H2ClNOS+ 1 134.954 0.02 + 149.9776 C4H5ClNOS+ 1 149.9775 0.42 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 54.034 337713.4 10 + 56.9793 541854.8 17 + 57.9872 1423381.8 45 + 58.0288 15011070 479 + 58.995 5424777.5 173 + 59.9902 2438633.8 77 + 60.0028 1080789.4 34 + 60.9838 456965.3 14 + 62.0059 1797405.9 57 + 62.9996 1062893.5 33 + 63.9949 576137.9 18 + 66.0105 760976.6 24 + 67.0179 7847765 250 + 68.9792 1317013.6 42 + 69.9746 1207733.2 38 + 69.9872 828238.5 26 + 70.995 7224491 230 + 71.9903 856012.1 27 + 72.0028 1815401.1 57 + 72.9838 1443379.1 46 + 74.0059 3832020.5 122 + 74.9997 2008414.1 64 + 78.0105 2654027.5 84 + 78.9404 3482720.5 111 + 79.9481 1194147.8 38 + 82.9824 1724575.6 55 + 83.9665 4958142 158 + 84.9742 2086814.2 66 + 86.0059 4093015.2 130 + 86.9633 12765854 407 + 87.0138 2995749.8 95 + 87.995 1304214.8 41 + 88.979 537790.3 17 + 90.0008 745249.1 23 + 90.9406 1375915 43 + 92.9562 3571246.2 114 + 94.9717 2166817.8 69 + 95.9903 11033649 352 + 102.9404 1920745.9 61 + 102.9945 4494386 143 + 104.9561 4624139 147 + 106.0056 1055594.4 33 + 106.9593 4403792 140 + 106.9715 2204199.2 70 + 114.0008 742474.2 23 + 115.0087 13938586 444 + 116.9977 920486.6 29 + 118.9353 12944586 413 + 120.951 3458663.8 110 + 132.9509 815201.6 26 + 134.954 20564988 656 + 149.9776 31294118 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028007.txt b/Eawag/MSBNK-Eawag-EQ00028007.txt new file mode 100644 index 0000000000..aec8d81db9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028007.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ00028007 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-9100000000-7637fe9eba956929a903 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.17 + 54.0338 C3H4N+ 1 54.0338 -0.48 + 56.9795 C2HS+ 1 56.9793 2.14 + 57.9872 C2H2S+ 1 57.9872 -0.35 + 58.0287 C2H4NO+ 1 58.0287 0.01 + 58.995 C2H3S+ 1 58.995 -0.48 + 59.9664 COS+ 1 59.9664 -0.84 + 59.9903 CH2NS+ 1 59.9902 0.15 + 60.0028 C2H4S+ 1 60.0028 -1.04 + 60.984 C2H2Cl+ 1 60.984 0.02 + 61.9791 CHClN+ 1 61.9792 -2.26 + 62.0059 CH4NS+ 1 62.0059 -0.32 + 62.9996 C2H4Cl+ 1 62.9996 -0.07 + 63.9949 CH3ClN+ 1 63.9949 0.72 + 67.0178 C4H3O+ 1 67.0178 0.03 + 68.9794 C3HS+ 1 68.9793 1.03 + 69.9747 C2NS+ 1 69.9746 1.03 + 69.9872 C3H2S+ 1 69.9872 0.99 + 70.995 C3H3S+ 1 70.995 -0.02 + 71.9904 C2H2NS+ 1 71.9902 1.68 + 72.0026 C3H4S+ 1 72.0028 -2.8 + 72.9839 C3H2Cl+ 1 72.984 -1.06 + 73.979 C2HClN+ 1 73.9792 -2.55 + 74.0059 C2H4NS+ 1 74.0059 -0.56 + 74.9995 C3H4Cl+ 1 74.9996 -1.01 + 75.971 C2HClO+ 1 75.971 -1.13 + 78.0106 C2H5ClN+ 1 78.0105 1.48 + 78.9404 CClS+ 1 78.9404 0.08 + 79.9482 CHClS+ 1 79.9482 0.17 + 82.9824 C3HNS+ 1 82.9824 0.01 + 83.9664 C3OS+ 1 83.9664 0.03 + 84.9743 C3HOS+ 1 84.9743 0.69 + 86.0058 C3H4NS+ 1 86.0059 -0.95 + 86.9632 C3ClO+ 1 86.9632 0.27 + 87.9947 C3H3ClN+ 1 87.9949 -1.59 + 88.9788 C3H2ClO+ 1 88.9789 -1.21 + 90.9405 C2ClS+ 1 90.9404 1.12 + 94.9717 C2H4ClS+ 1 94.9717 0.11 + 95.9902 C4H2NS+ 1 95.9902 -0.2 + 102.9404 C3ClS+ 1 102.9404 -0.21 + 102.9945 C4H4ClO+ 1 102.9945 0.04 + 104.9563 C3H2ClS+ 1 104.956 2.66 + 106.9591 C2H2ClNS+ 1 106.9591 0.32 + 115.0087 C4H5NOS+ 1 115.0086 0.16 + 118.9353 C3ClOS+ 1 118.9353 0.47 + 134.9539 C3H2ClNOS+ 1 134.954 -0.54 + 149.9777 C4H5ClNOS+ 1 149.9775 1.33 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 52.0182 989030.4 20 + 54.0338 601591 12 + 56.9795 1387836.9 28 + 57.9872 3714168.8 76 + 58.0287 19671528 402 + 58.995 5808548 118 + 59.9664 1060069.6 21 + 59.9903 2293372.2 46 + 60.0028 1044592.9 21 + 60.984 1413389.4 28 + 61.9791 1316413.8 26 + 62.0059 2062187.6 42 + 62.9996 1207255.8 24 + 63.9949 633179.2 12 + 67.0178 11521301 235 + 68.9794 2071027.1 42 + 69.9747 1550469 31 + 69.9872 1225815.1 25 + 70.995 6758535 138 + 71.9904 1612029.6 33 + 72.0026 1389795.8 28 + 72.9839 1784460.9 36 + 73.979 1489494.5 30 + 74.0059 3215115 65 + 74.9995 2084791.4 42 + 75.971 942818.8 19 + 78.0106 1663189.1 34 + 78.9404 3296025.2 67 + 79.9482 3207365.5 65 + 82.9824 5091216 104 + 83.9664 10606074 217 + 84.9743 2468463.2 50 + 86.0058 2650964.5 54 + 86.9632 48789096 999 + 87.9947 1341804.9 27 + 88.9788 510577.7 10 + 90.9405 2027190.4 41 + 94.9717 970015.4 19 + 95.9902 6319054.5 129 + 102.9404 1199336.6 24 + 102.9945 2474947 50 + 104.9563 1520210.6 31 + 106.9591 5289452 108 + 115.0087 3108839.2 63 + 118.9353 5193679.5 106 + 134.9539 12218290 250 + 149.9777 3376119 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028008.txt b/Eawag/MSBNK-Eawag-EQ00028008.txt new file mode 100644 index 0000000000..bc42513421 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028008.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ00028008 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9000000000-62185a5df0058a0d6311 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 -0.2 + 56.9794 C2HS+ 1 56.9793 0.67 + 57.9872 C2H2S+ 1 57.9872 0.37 + 58.0288 C2H4NO+ 1 58.0287 0.27 + 58.995 C2H3S+ 1 58.995 0.81 + 59.9663 COS+ 1 59.9664 -1.48 + 59.9902 CH2NS+ 1 59.9902 -0.8 + 60.984 C2H2Cl+ 1 60.984 -0.04 + 61.9792 CHClN+ 1 61.9792 0.69 + 62.0059 CH4NS+ 1 62.0059 0.05 + 67.0179 C4H3O+ 1 67.0178 0.49 + 68.9794 C3HS+ 1 68.9793 0.92 + 69.9746 C2NS+ 1 69.9746 0.7 + 69.9871 C3H2S+ 1 69.9872 -1.19 + 70.995 C3H3S+ 1 70.995 -0.02 + 71.9902 C2H2NS+ 1 71.9902 -1.28 + 72.0028 C3H4S+ 1 72.0028 0.06 + 72.9841 C3H2Cl+ 1 72.984 1.45 + 73.9793 C2HClN+ 1 73.9792 0.64 + 74.0058 C2H4NS+ 1 74.0059 -1.49 + 74.9997 C3H4Cl+ 1 74.9996 1.44 + 75.971 C2HClO+ 1 75.971 -0.43 + 78.9404 CClS+ 1 78.9404 0.66 + 79.9483 CHClS+ 1 79.9482 1.12 + 82.9824 C3HNS+ 1 82.9824 0.28 + 83.9665 C3OS+ 1 83.9664 0.57 + 84.9742 C3HOS+ 1 84.9743 -0.74 + 86.006 C3H4NS+ 1 86.0059 0.74 + 86.9633 C3ClO+ 1 86.9632 0.62 + 90.9404 C2ClS+ 1 90.9404 0.03 + 92.9561 C2H2ClS+ 1 92.956 0.6 + 95.9903 C4H2NS+ 1 95.9902 0.44 + 102.9403 C3ClS+ 1 102.9404 -1.1 + 106.9592 C2H2ClNS+ 1 106.9591 1.17 + 118.9356 C3ClOS+ 1 118.9353 2.33 + 134.9542 C3H2ClNOS+ 1 134.954 1.27 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 52.0182 1091682.2 15 + 56.9794 2060571.6 29 + 57.9872 5412962 78 + 58.0288 13454391 194 + 58.995 4579707.5 66 + 59.9663 1217456.6 17 + 59.9902 1226769.8 17 + 60.984 1770855.6 25 + 61.9792 1988163.9 28 + 62.0059 996830.2 14 + 67.0179 6531281.5 94 + 68.9794 2326588.8 33 + 69.9746 1469220.4 21 + 69.9871 726354.6 10 + 70.995 4052393.5 58 + 71.9902 1551805.6 22 + 72.0028 885927.5 12 + 72.9841 1122152.6 16 + 73.9793 2106232.8 30 + 74.0058 1657855.5 24 + 74.9997 1281979.1 18 + 75.971 1059568.8 15 + 78.9404 3186535.2 46 + 79.9483 1852266.8 26 + 82.9824 6901661.5 100 + 83.9665 8872333 128 + 84.9742 1649714 23 + 86.006 1244567 18 + 86.9633 68946144 999 + 90.9404 1758043.6 25 + 92.9561 924182.3 13 + 95.9903 2143497.8 31 + 102.9403 1394070.5 20 + 106.9592 1888720.9 27 + 118.9356 1045128.9 15 + 134.9542 2701978.2 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028009.txt b/Eawag/MSBNK-Eawag-EQ00028009.txt new file mode 100644 index 0000000000..41dddacffb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028009.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ00028009 +RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 280 +CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.9702124 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min +MS$FOCUSED_ION: BASE_PEAK 149.9776 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9000000000-35301744b0768e9414db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.54 + 56.9793 C2HS+ 1 56.9793 0 + 57.9872 C2H2S+ 1 57.9872 0.24 + 58.0287 C2H4NO+ 1 58.0287 -0.12 + 58.995 C2H3S+ 1 58.995 0.43 + 59.9665 COS+ 1 59.9664 1.32 + 60.9839 C2H2Cl+ 1 60.984 -0.54 + 61.9792 CHClN+ 1 61.9792 0.75 + 67.0179 C4H3O+ 1 67.0178 1.06 + 68.9794 C3HS+ 1 68.9793 0.59 + 69.9746 C2NS+ 1 69.9746 -0.28 + 70.995 C3H3S+ 1 70.995 0.31 + 73.9792 C2HClN+ 1 73.9792 0.13 + 74.0058 C2H4NS+ 1 74.0059 -1.08 + 75.9711 C2HClO+ 1 75.971 0.17 + 78.9404 CClS+ 1 78.9404 0.56 + 82.9824 C3HNS+ 1 82.9824 -0.36 + 83.9665 C3OS+ 2 83.9664 0.84 + 84.9742 C3HOS+ 1 84.9743 -0.57 + 86.9633 C3ClO+ 1 86.9632 0.45 + 90.9404 C2ClS+ 1 90.9404 0.61 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 52.0182 1181324.6 17 + 56.9793 2857563.2 42 + 57.9872 5676471 83 + 58.0287 7340015.5 108 + 58.995 3150652.5 46 + 59.9665 1225031.4 18 + 60.9839 1460275.5 21 + 61.9792 1693789.4 24 + 67.0179 2513646 37 + 68.9794 1731628.9 25 + 69.9746 1043069.8 15 + 70.995 2421147.2 35 + 73.9792 1892862.2 27 + 74.0058 735417.4 10 + 75.9711 1112994 16 + 78.9404 2340006 34 + 82.9824 4797116 70 + 83.9665 6385175 93 + 84.9742 1211105.4 17 + 86.9633 67865992 999 + 90.9404 941548.4 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028801.txt b/Eawag/MSBNK-Eawag-EQ00028801.txt new file mode 100644 index 0000000000..d404688b26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028801.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00028801 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0190000000-32df4de8986d13419945 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0542 C5H9ClN5+ 1 174.0541 0.58 + 216.1012 C8H15ClN5+ 1 216.101 0.67 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 174.0542 87443288 128 + 216.1012 677610368 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028802.txt b/Eawag/MSBNK-Eawag-EQ00028802.txt new file mode 100644 index 0000000000..3ccaba21f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028802.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00028802 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0390000000-e32bc4e1aeb66b0de70a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0556 C4H6N3+ 1 96.0556 0.11 + 138.1027 C7H12N3+ 1 138.1026 0.57 + 174.0542 C5H9ClN5+ 1 174.0541 0.5 + 216.1012 C8H15ClN5+ 1 216.101 0.6 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 96.0556 5737800.5 10 + 138.1027 6525318 11 + 174.0542 216895776 398 + 216.1012 543922176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028803.txt b/Eawag/MSBNK-Eawag-EQ00028803.txt new file mode 100644 index 0000000000..26ca6c57f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028803.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00028803 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2920000000-2e78bfbc3321010eb5cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0244 C2H2N3+ 1 68.0243 1.46 + 71.0604 C3H7N2+ 1 71.0604 0.42 + 79.0058 CH4ClN2+ 1 79.0058 0.26 + 96.0557 C4H6N3+ 1 96.0556 0.35 + 104.001 C2H3ClN3+ 1 104.001 0.31 + 132.0324 C4H7ClN3+ 1 132.0323 0.65 + 138.0776 C5H8N5+ 1 138.0774 0.94 + 138.1026 C7H12N3+ 1 138.1026 0.35 + 146.023 C3H5ClN5+ 1 146.0228 1.1 + 174.0542 C5H9ClN5+ 1 174.0541 0.5 + 216.1012 C8H15ClN5+ 1 216.101 0.67 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 68.0244 9509669 23 + 71.0604 8059120 19 + 79.0058 45801448 111 + 96.0557 68860104 167 + 104.001 44310984 107 + 132.0324 48121932 117 + 138.0776 12495133 30 + 138.1026 12219871 29 + 146.023 34799776 84 + 174.0542 410771552 999 + 216.1012 153421312 373 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028804.txt b/Eawag/MSBNK-Eawag-EQ00028804.txt new file mode 100644 index 0000000000..80e9a799fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028804.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00028804 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dj-6900000000-9b2adcfb2cd54fef040d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.08 + 68.0244 C2H2N3+ 1 68.0243 0.56 + 71.0604 C3H7N2+ 1 71.0604 0.31 + 79.0058 CH4ClN2+ 1 79.0058 0.26 + 90.0105 C3H5ClN+ 1 90.0105 0.04 + 96.0557 C4H6N3+ 1 96.0556 0.43 + 104.001 C2H3ClN3+ 1 104.001 0.45 + 110.0463 C3H4N5+ 1 110.0461 1.42 + 132.0324 C4H7ClN3+ 1 132.0323 0.53 + 138.0775 C5H8N5+ 1 138.0774 0.83 + 138.1022 C7H12N3+ 1 138.1026 -2.41 + 146.0229 C3H5ClN5+ 1 146.0228 0.57 + 174.0542 C5H9ClN5+ 1 174.0541 0.5 + 216.1012 C8H15ClN5+ 1 216.101 0.88 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 61.9792 3467610.2 16 + 68.0244 54464272 266 + 71.0604 32167150 157 + 79.0058 97747800 477 + 90.0105 4047030.2 19 + 96.0557 139575536 681 + 104.001 104414112 509 + 110.0463 11075878 54 + 132.0324 86067232 420 + 138.0775 24831992 121 + 138.1022 2927737.8 14 + 146.0229 61944492 302 + 174.0542 204546192 999 + 216.1012 15496366 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028805.txt b/Eawag/MSBNK-Eawag-EQ00028805.txt new file mode 100644 index 0000000000..9d632d5bea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028805.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00028805 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0g02-9700000000-513e55221964f0a82bc1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.57 + 68.0244 C2H2N3+ 1 68.0243 0.79 + 71.0604 C3H7N2+ 1 71.0604 0.85 + 79.0058 CH4ClN2+ 1 79.0058 0.46 + 96.0557 C4H6N3+ 1 96.0556 0.59 + 104.0011 C2H3ClN3+ 1 104.001 0.6 + 110.0462 C3H4N5+ 1 110.0461 0.93 + 132.0324 C4H7ClN3+ 1 132.0323 0.76 + 138.0776 C5H8N5+ 1 138.0774 1.28 + 146.0229 C3H5ClN5+ 1 146.0228 0.78 + 174.0542 C5H9ClN5+ 1 174.0541 0.67 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.9792 10065715 75 + 68.0244 115038656 867 + 71.0604 41721920 314 + 79.0058 87500256 659 + 96.0557 102746896 774 + 104.0011 132461264 999 + 110.0462 14532289 109 + 132.0324 48596184 366 + 138.0776 15063834 113 + 146.0229 31718832 239 + 174.0542 42415840 319 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028806.txt b/Eawag/MSBNK-Eawag-EQ00028806.txt new file mode 100644 index 0000000000..6c8542c0a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028806.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00028806 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-9400000000-342a0fdfa41283e8bbe4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.51 + 68.0244 C2H2N3+ 1 68.0243 0.56 + 71.0604 C3H7N2+ 1 71.0604 0.63 + 79.0058 CH4ClN2+ 1 79.0058 0.36 + 90.0106 C3H5ClN+ 1 90.0105 0.63 + 96.0557 C4H6N3+ 1 96.0556 0.43 + 104.001 C2H3ClN3+ 1 104.001 0.38 + 132.0323 C4H7ClN3+ 1 132.0323 0.18 + 138.0776 C5H8N5+ 1 138.0774 0.94 + 146.023 C3H5ClN5+ 1 146.0228 1.41 + 174.0541 C5H9ClN5+ 1 174.0541 -0.12 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.9792 20229144 157 + 68.0244 128455088 999 + 71.0604 26939752 209 + 79.0058 54188312 421 + 90.0106 2043489 15 + 96.0557 39393516 306 + 104.001 97616096 759 + 132.0323 13296203 103 + 138.0776 3339726.2 25 + 146.023 10830205 84 + 174.0541 4652609 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028807.txt b/Eawag/MSBNK-Eawag-EQ00028807.txt new file mode 100644 index 0000000000..d3b71541cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028807.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00028807 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-186624b3ef3511ef7251 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9793 CHClN+ 1 61.9792 1 + 68.0244 C2H2N3+ 1 68.0243 0.9 + 71.0604 C3H7N2+ 1 71.0604 0.2 + 79.0058 CH4ClN2+ 1 79.0058 0.75 + 96.0558 C4H6N3+ 1 96.0556 1.62 + 104.0011 C2H3ClN3+ 1 104.001 0.75 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.9793 55427524 400 + 68.0244 138185232 999 + 71.0604 9149816 66 + 79.0058 27068680 195 + 96.0558 4665772.5 33 + 104.0011 38601184 279 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028808.txt b/Eawag/MSBNK-Eawag-EQ00028808.txt new file mode 100644 index 0000000000..b0186c0d62 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028808.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00028808 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-9000000000-f96a4a1ca31fc216fbe9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9793 CHClN+ 1 61.9792 0.88 + 68.0244 C2H2N3+ 1 68.0243 0.79 + 79.0058 CH4ClN2+ 1 79.0058 0.55 + 104.0011 C2H3ClN3+ 1 104.001 1.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.9793 103745456 659 + 68.0244 157209952 999 + 79.0058 14963954 95 + 104.0011 9620423 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ00028809.txt b/Eawag/MSBNK-Eawag-EQ00028809.txt new file mode 100644 index 0000000000..4efef72b97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00028809.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00028809 +RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 288 +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.0937731 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min +MS$FOCUSED_ION: BASE_PEAK 216.1013 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-9000000000-5dff80e1eb1ed16a5fe0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.57 + 68.0244 C2H2N3+ 1 68.0243 0.56 + 79.0057 CH4ClN2+ 1 79.0058 -0.32 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 61.9792 88270472 937 + 68.0244 94076600 999 + 79.0057 3570228 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029201.txt b/Eawag/MSBNK-Eawag-EQ00029201.txt new file mode 100644 index 0000000000..707e753e8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00029201 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-3090000000-9adef639c48f2a0c63af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.08 + 233.0242 C9H11Cl2N2O+ 1 233.0243 -0.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0444 39647136 432 + 233.0242 91601280 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029202.txt b/Eawag/MSBNK-Eawag-EQ00029202.txt new file mode 100644 index 0000000000..6aee9bc7ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029202.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00029202 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9040000000-c0d776336a046325cc90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.18 + 233.0242 C9H11Cl2N2O+ 1 233.0243 -0.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0444 66641736 999 + 233.0242 32210780 482 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029203.txt b/Eawag/MSBNK-Eawag-EQ00029203.txt new file mode 100644 index 0000000000..3a256589b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029203.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00029203 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-f1aa464306265ecec047 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.08 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.11 + 187.9664 C7H4Cl2NO+ 1 187.9664 -0.12 + 233.0245 C9H11Cl2N2O+ 1 233.0243 0.91 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0444 84861520 999 + 159.9715 2008077.2 23 + 187.9664 1489681.9 17 + 233.0245 2194727 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029204.txt b/Eawag/MSBNK-Eawag-EQ00029204.txt new file mode 100644 index 0000000000..a5aae208e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029204.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00029204 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-3a75bbaf3d71e4605a5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.08 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.01 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0444 80856424 999 + 159.9715 4837553 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029205.txt b/Eawag/MSBNK-Eawag-EQ00029205.txt new file mode 100644 index 0000000000..cce0224233 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029205.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00029205 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-9528ad1f002aaa8f55be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.74 + 72.0444 C3H6NO+ 1 72.0444 0.03 + 132.9607 C5H3Cl2+ 1 132.9606 0.52 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0131 1485930.9 20 + 72.0444 73329056 999 + 132.9607 1422546.1 19 + 159.9715 4268058 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029206.txt b/Eawag/MSBNK-Eawag-EQ00029206.txt new file mode 100644 index 0000000000..761fc01b4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029206.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00029206 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-977389d10acc3fdddbe8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.08 + 72.0444 C3H6NO+ 1 72.0444 0.03 + 125.0028 C6H4ClN+ 1 125.0027 1.16 + 132.9608 C5H3Cl2+ 1 132.9606 0.97 + 159.9716 C6H4Cl2N+ 2 159.9715 0.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0131 1855860.6 30 + 72.0444 60294752 999 + 125.0028 1308908.1 21 + 132.9608 2612977.2 43 + 159.9716 2528071 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029207.txt b/Eawag/MSBNK-Eawag-EQ00029207.txt new file mode 100644 index 0000000000..80dde78458 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029207.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00029207 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-eaba656aa3ec6861ba32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.19 + 72.0444 C3H6NO+ 1 72.0444 0.35 + 72.984 C3H2Cl+ 1 72.984 0.51 + 74.015 C6H2+ 1 74.0151 -1.34 + 90.0341 C6H4N+ 1 90.0338 2.67 + 108.9842 C6H2Cl+ 1 108.984 1.85 + 123.9952 C6H3ClN+ 1 123.9949 2.55 + 125.0027 C6H4ClN+ 2 125.0027 0.12 + 132.9607 C5H3Cl2+ 1 132.9606 0.17 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0131 3348948 105 + 72.0444 31611492 999 + 72.984 687655.1 21 + 74.015 584696.4 18 + 90.0341 342063.2 10 + 108.9842 985495.4 31 + 123.9952 318625.3 10 + 125.0027 1807943.6 57 + 132.9607 3551381.2 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029208.txt b/Eawag/MSBNK-Eawag-EQ00029208.txt new file mode 100644 index 0000000000..7e9449e7e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029208.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00029208 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.879 min +MS$FOCUSED_ION: BASE_PEAK 233.0244 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345293009.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-312aa9cfb3be2cf4e0d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.6 + 63.0229 C5H3+ 1 63.0229 -0.78 + 72.0444 C3H6NO+ 1 72.0444 0.03 + 72.984 C3H2Cl+ 1 72.984 0.3 + 74.0151 C6H2+ 1 74.0151 -0.31 + 82.9449 CHCl2+ 1 82.945 -0.42 + 90.0338 C6H4N+ 1 90.0338 0.05 + 108.984 C6H2Cl+ 1 108.984 0.31 + 125.0025 C6H4ClN+ 2 125.0027 -1.35 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0131 2775490.5 256 + 63.0229 531397.1 49 + 72.0444 10806701 999 + 72.984 1763210.5 162 + 74.0151 1643942 151 + 82.9449 839142.7 77 + 90.0338 503442 46 + 108.984 923237.3 85 + 125.0025 826031.6 76 + 132.9606 1471975.6 136 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029251.txt b/Eawag/MSBNK-Eawag-EQ00029251.txt new file mode 100644 index 0000000000..98352f1d39 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029251.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00029251 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0190000000-072e1e3614c41a3f414e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9726 C6H4Cl2N- 2 159.9726 -0.28 + 185.9518 C7H2Cl2NO- 1 185.9519 -0.63 + 231.0096 C9H9Cl2N2O- 1 231.0097 -0.45 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 159.9726 1075361.1 25 + 185.9518 4489461.5 106 + 231.0096 42264468 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029252.txt b/Eawag/MSBNK-Eawag-EQ00029252.txt new file mode 100644 index 0000000000..3f6a3e4bac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029252.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00029252 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0490000000-4ab3cf9cf42de5ed65c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9726 C6H4Cl2N- 2 159.9726 -0.38 + 185.9518 C7H2Cl2NO- 1 185.9519 -0.46 + 231.0097 C9H9Cl2N2O- 1 231.0097 -0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 159.9726 3213552.5 111 + 185.9518 12538362 436 + 231.0097 28695106 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029253.txt b/Eawag/MSBNK-Eawag-EQ00029253.txt new file mode 100644 index 0000000000..beb9e0ce4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029253.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00029253 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0920000000-15b51872dc73f7cbecc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.9751 C7HClNO- 2 149.9752 -0.47 + 159.9726 C6H4Cl2N- 2 159.9726 0.01 + 185.9518 C7H2Cl2NO- 1 185.9519 -0.3 + 231.0097 C9H9Cl2N2O- 1 231.0097 -0.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 149.9751 2306086.5 145 + 159.9726 2622800.2 165 + 185.9518 15852016 999 + 231.0097 5670786 357 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029254.txt b/Eawag/MSBNK-Eawag-EQ00029254.txt new file mode 100644 index 0000000000..3a92cba8f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029254.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00029254 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000j-0900000000-1c970111741b0181c9ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.9988 C4H3ClN2- 2 113.999 -1.91 + 121.9802 C6HClN- 1 121.9803 -0.89 + 149.9751 C7HClNO- 2 149.9752 -0.47 + 159.9726 C6H4Cl2N- 2 159.9726 -0.38 + 185.9518 C7H2Cl2NO- 1 185.9519 -0.38 + 231.0097 C9H9Cl2N2O- 1 231.0097 -0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 113.9988 137309.3 26 + 121.9802 313483.2 59 + 149.9751 4126065 789 + 159.9726 594018.7 113 + 185.9518 5221648 999 + 231.0097 360811.9 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029255.txt b/Eawag/MSBNK-Eawag-EQ00029255.txt new file mode 100644 index 0000000000..3d37cbd25e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029255.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00029255 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-a4c21b29f68ac7889985 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0035 C6N- 1 86.0036 -1.19 + 98.9643 C4ClO- 1 98.9643 -0.64 + 113.9986 C7NO- 2 113.9985 0.43 + 121.9803 C6HClN- 1 121.9803 0.24 + 149.9751 C7HClNO- 2 149.9752 -0.67 + 159.9725 C6H4Cl2N- 2 159.9726 -0.95 + 185.9518 C7H2Cl2NO- 1 185.9519 -0.38 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 86.0035 116626.4 45 + 98.9643 251432.4 97 + 113.9986 177670.2 69 + 121.9803 661597.2 257 + 149.9751 2564720.5 999 + 159.9725 155756.1 60 + 185.9518 1008233.1 392 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029256.txt b/Eawag/MSBNK-Eawag-EQ00029256.txt new file mode 100644 index 0000000000..38bdbd1f06 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029256.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00029256 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-3900000000-7b9283e4ae661a71c1d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0036 C6N- 1 86.0036 -0.39 + 98.9643 C4ClO- 1 98.9643 -0.33 + 113.9988 C4H3ClN2- 2 113.999 -2.04 + 121.9804 C6HClN- 1 121.9803 0.55 + 149.9751 C7HClNO- 2 149.9752 -0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 86.0036 320118.9 374 + 98.9643 405586.2 474 + 113.9988 259563.8 303 + 121.9804 645568.9 755 + 149.9751 853742.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00029257.txt b/Eawag/MSBNK-Eawag-EQ00029257.txt new file mode 100644 index 0000000000..90b5f14f1f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00029257.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00029257 +RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 292 +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.860 min +MS$FOCUSED_ION: BASE_PEAK 231.0096 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82422120.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000j-9100000000-f9cf420b70060ce4e3e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.9694 C3Cl- 1 70.9694 -0.01 + 86.0036 C6N- 1 86.0036 0.05 + 98.9643 C4ClO- 1 98.9643 -0.18 + 113.9988 C7NO- 2 113.9985 2.03 + 121.9804 C6HClN- 1 121.9803 0.74 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.9694 46625.6 95 + 86.0036 487818.5 999 + 98.9643 310839.2 636 + 113.9988 58265.2 119 + 121.9804 112136.7 229 +// diff --git a/Eawag/MSBNK-Eawag-EQ00030751.txt b/Eawag/MSBNK-Eawag-EQ00030751.txt new file mode 100644 index 0000000000..19c2cc4908 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00030751.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00030751 +RECORD_TITLE: 4-Chloro-2-methylphenol; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 307 +CH$NAME: 4-Chloro-2-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7ClO +CH$EXACT_MASS: 142.0185425 +CH$SMILES: CC1=C(C=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 +CH$LINK: CAS 1570-64-5 +CH$LINK: CHEBI 1800 +CH$LINK: KEGG C03359 +CH$LINK: PUBCHEM CID:14855 +CH$LINK: INCHIKEY RHPUJHQBPORFGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14165 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.843 min +MS$FOCUSED_ION: BASE_PEAK 141.011 +MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-7df756a0c74392414557 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.011 C7H6ClO- 1 141.0113 -1.66 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 141.011 3804381.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00030752.txt b/Eawag/MSBNK-Eawag-EQ00030752.txt new file mode 100644 index 0000000000..d565c04952 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00030752.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00030752 +RECORD_TITLE: 4-Chloro-2-methylphenol; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 307 +CH$NAME: 4-Chloro-2-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7ClO +CH$EXACT_MASS: 142.0185425 +CH$SMILES: CC1=C(C=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 +CH$LINK: CAS 1570-64-5 +CH$LINK: CHEBI 1800 +CH$LINK: KEGG C03359 +CH$LINK: PUBCHEM CID:14855 +CH$LINK: INCHIKEY RHPUJHQBPORFGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14165 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.843 min +MS$FOCUSED_ION: BASE_PEAK 141.011 +MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-7df756a0c74392414557 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.011 C7H6ClO- 1 141.0113 -1.66 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 141.011 3649163.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00030753.txt b/Eawag/MSBNK-Eawag-EQ00030753.txt new file mode 100644 index 0000000000..1e93f2fc27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00030753.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00030753 +RECORD_TITLE: 4-Chloro-2-methylphenol; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 307 +CH$NAME: 4-Chloro-2-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7ClO +CH$EXACT_MASS: 142.0185425 +CH$SMILES: CC1=C(C=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 +CH$LINK: CAS 1570-64-5 +CH$LINK: CHEBI 1800 +CH$LINK: KEGG C03359 +CH$LINK: PUBCHEM CID:14855 +CH$LINK: INCHIKEY RHPUJHQBPORFGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14165 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.843 min +MS$FOCUSED_ION: BASE_PEAK 141.011 +MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-f637ffcc7ca3a2bca576 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0345 C7H5O- 1 105.0346 -0.6 + 141.011 C7H6ClO- 1 141.0113 -1.66 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 105.0345 24211.6 10 + 141.011 2261692.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00030754.txt b/Eawag/MSBNK-Eawag-EQ00030754.txt new file mode 100644 index 0000000000..61a938a31b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00030754.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00030754 +RECORD_TITLE: 4-Chloro-2-methylphenol; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 307 +CH$NAME: 4-Chloro-2-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7ClO +CH$EXACT_MASS: 142.0185425 +CH$SMILES: CC1=C(C=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 +CH$LINK: CAS 1570-64-5 +CH$LINK: CHEBI 1800 +CH$LINK: KEGG C03359 +CH$LINK: PUBCHEM CID:14855 +CH$LINK: INCHIKEY RHPUJHQBPORFGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14165 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.843 min +MS$FOCUSED_ION: BASE_PEAK 141.011 +MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-c8d1f133c748f73cd62d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0344 C7H5O- 1 105.0346 -1.98 + 141.011 C7H6ClO- 1 141.0113 -1.66 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 105.0344 31260.2 42 + 141.011 737455.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00030755.txt b/Eawag/MSBNK-Eawag-EQ00030755.txt new file mode 100644 index 0000000000..0a8bb01ca4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00030755.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00030755 +RECORD_TITLE: 4-Chloro-2-methylphenol; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 307 +CH$NAME: 4-Chloro-2-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7ClO +CH$EXACT_MASS: 142.0185425 +CH$SMILES: CC1=C(C=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 +CH$LINK: CAS 1570-64-5 +CH$LINK: CHEBI 1800 +CH$LINK: KEGG C03359 +CH$LINK: PUBCHEM CID:14855 +CH$LINK: INCHIKEY RHPUJHQBPORFGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14165 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.843 min +MS$FOCUSED_ION: BASE_PEAK 141.011 +MS$FOCUSED_ION: PRECURSOR_M/Z 141.0113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-00a17f3cdd037bfb2d38 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0343 C7H5O- 1 105.0346 -3.07 + 141.011 C7H6ClO- 1 141.0113 -2.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 105.0343 24143.8 90 + 141.011 265423 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032701.txt b/Eawag/MSBNK-Eawag-EQ00032701.txt new file mode 100644 index 0000000000..4310aae04e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032701.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00032701 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-96f125b87976d0e75083 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0401 C2H4N3+ 1 70.04 1.25 + 308.1525 C16H23ClN3O+ 1 308.1524 0.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.0401 28598546 85 + 308.1525 335083296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032702.txt b/Eawag/MSBNK-Eawag-EQ00032702.txt new file mode 100644 index 0000000000..59b88194cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032702.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00032702 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9003000000-8158aeed61183f89449f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 125.0153 C7H6Cl+ 1 125.0153 0.22 + 151.031 C9H8Cl+ 1 151.0309 0.35 + 308.1525 C16H23ClN3O+ 1 308.1524 0.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.04 271184096 999 + 125.0153 5177823.5 19 + 151.031 4499445.5 16 + 308.1525 91174832 335 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032703.txt b/Eawag/MSBNK-Eawag-EQ00032703.txt new file mode 100644 index 0000000000..a44596622e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032703.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00032703 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-01d583836732066de6f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.17 + 59.0491 C3H7O+ 1 59.0491 -0.04 + 70.04 C2H4N3+ 1 70.04 0.05 + 125.0153 C7H6Cl+ 1 125.0153 0.28 + 151.0309 C9H8Cl+ 1 151.0309 -0.05 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 5000956 17 + 59.0491 3714895.5 13 + 70.04 279985024 999 + 125.0153 15029838 53 + 151.0309 9724102 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032704.txt b/Eawag/MSBNK-Eawag-EQ00032704.txt new file mode 100644 index 0000000000..a228532d51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032704.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00032704 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-728f789ebaa6fb31197b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.23 + 59.0492 C3H7O+ 1 59.0491 0.28 + 70.04 C2H4N3+ 1 70.04 0.27 + 115.0541 C9H7+ 1 115.0542 -0.74 + 116.062 C9H8+ 1 116.0621 -0.16 + 125.0153 C7H6Cl+ 1 125.0153 0.59 + 151.031 C9H8Cl+ 1 151.0309 0.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 4510627 17 + 59.0492 6393042.5 25 + 70.04 254685536 999 + 115.0541 2619668.2 10 + 116.062 3453736 13 + 125.0153 25242824 99 + 151.031 8125501.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032705.txt b/Eawag/MSBNK-Eawag-EQ00032705.txt new file mode 100644 index 0000000000..9121841138 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032705.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00032705 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-78308c6bf49547eafd99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.86 + 70.04 C2H4N3+ 1 70.04 0.49 + 115.0542 C9H7+ 1 115.0542 0.19 + 116.0621 C9H8+ 1 116.0621 0.49 + 125.0154 C7H6Cl+ 1 125.0153 0.95 + 151.0308 C9H8Cl+ 1 151.0309 -0.76 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0492 8309064 31 + 70.04 262396672 999 + 115.0542 5528414.5 21 + 116.0621 7888289 30 + 125.0154 32512278 123 + 151.0308 3161688 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032706.txt b/Eawag/MSBNK-Eawag-EQ00032706.txt new file mode 100644 index 0000000000..4ea08a1580 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032706.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00032706 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-7099ad3cea76419e4fd9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.51 + 59.0492 C3H7O+ 1 59.0491 0.61 + 70.04 C2H4N3+ 1 70.04 0.6 + 89.0386 C7H5+ 1 89.0386 0.58 + 115.0543 C9H7+ 1 115.0542 0.72 + 125.0153 C7H6Cl+ 1 125.0153 0.71 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 2868705 12 + 59.0492 6547048 28 + 70.04 227821552 999 + 89.0386 3632065.2 15 + 115.0543 6243584.5 27 + 125.0153 31985000 140 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032707.txt b/Eawag/MSBNK-Eawag-EQ00032707.txt new file mode 100644 index 0000000000..11b1926ca9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032707.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00032707 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-913d2a44138bec976566 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.61 + 63.0229 C5H3+ 1 63.0229 0.37 + 70.04 C2H4N3+ 1 70.04 0.6 + 89.0386 C7H5+ 1 89.0386 0.41 + 90.0465 C7H6+ 1 90.0464 0.95 + 98.9997 C5H4Cl+ 1 98.9996 1.21 + 115.0543 C9H7+ 1 115.0542 0.72 + 116.0622 C9H8+ 1 116.0621 1.02 + 125.0154 C7H6Cl+ 1 125.0153 0.83 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 59.0492 4956283.5 26 + 63.0229 2174863 11 + 70.04 186293744 999 + 89.0386 12349578 66 + 90.0465 4625771.5 24 + 98.9997 7020249 37 + 115.0543 10435877 55 + 116.0622 5120679.5 27 + 125.0154 17641328 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032708.txt b/Eawag/MSBNK-Eawag-EQ00032708.txt new file mode 100644 index 0000000000..22b5bd6dbf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032708.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00032708 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-0e31192d1d4b7096d96c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.36 + 63.0229 C5H3+ 1 63.0229 0.25 + 65.0386 C5H5+ 1 65.0386 0.93 + 70.04 C2H4N3+ 1 70.04 0.49 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 89.0386 C7H5+ 1 89.0386 0.5 + 90.0465 C7H6+ 1 90.0464 0.61 + 98.9997 C5H4Cl+ 1 98.9996 0.67 + 115.0543 C9H7+ 1 115.0542 0.65 + 125.0153 C7H6Cl+ 1 125.0153 0.04 + 128.0619 C10H8+ 1 128.0621 -1.56 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.0491 2078739.5 18 + 63.0229 5910479 51 + 65.0386 2405212.8 20 + 70.04 114756728 999 + 72.984 3292127 28 + 89.0386 15897304 138 + 90.0465 5236185 45 + 98.9997 7079640.5 61 + 115.0543 10039602 87 + 125.0153 4459246 38 + 128.0619 1212787.6 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00032709.txt b/Eawag/MSBNK-Eawag-EQ00032709.txt new file mode 100644 index 0000000000..d07bdc3016 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00032709.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00032709 +RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 327 +CH$NAME: Tebuconazole +CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H22ClN3O +CH$EXACT_MASS: 307.14514 +CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +CH$LINK: CAS 80443-41-0 +CH$LINK: CHEBI 83779 +CH$LINK: KEGG C18489 +CH$LINK: PUBCHEM CID:86102 +CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77680 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 308.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-8fba3467862f9255b0a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 1.12 + 63.023 C5H3+ 1 63.0229 0.43 + 65.0386 C5H5+ 1 65.0386 0.57 + 70.04 C2H4N3+ 1 70.04 0.6 + 89.0386 C7H5+ 1 89.0386 0.5 + 90.0465 C7H6+ 1 90.0464 0.78 + 98.9997 C5H4Cl+ 1 98.9996 0.75 + 115.0544 C9H7+ 1 115.0542 1.12 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.0492 637655.3 12 + 63.023 8773732 171 + 65.0386 2039077.1 39 + 70.04 51104316 999 + 89.0386 13659159 267 + 90.0465 2769155.2 54 + 98.9997 3809420.8 74 + 115.0544 6547339 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ00063501.txt b/Eawag/MSBNK-Eawag-EQ00063501.txt new file mode 100644 index 0000000000..9cfca6bd97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00063501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00063501 +RECORD_TITLE: 3-Acetyl-2,5-dimethylfuran; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 635 +CH$NAME: 3-Acetyl-2,5-dimethylfuran +CH$NAME: 1-(2,5-dimethylfuran-3-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O2 +CH$EXACT_MASS: 138.0680796 +CH$SMILES: CC1=CC(=C(O1)C)C(=O)C +CH$IUPAC: InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 +CH$LINK: CAS 10599-70-9 +CH$LINK: CHEBI 167367 +CH$LINK: PUBCHEM CID:61527 +CH$LINK: INCHIKEY KBSVBCHYXYXDAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55447 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.373 min +MS$FOCUSED_ION: BASE_PEAK 139.0753 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240912339.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-2900000000-70bef5df8e7f0a58ae58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0647 C6H9O+ 1 97.0648 -0.71 + 139.0753 C8H11O2+ 1 139.0754 -0.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 97.0647 1474151.9 290 + 139.0753 5073389.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00063502.txt b/Eawag/MSBNK-Eawag-EQ00063502.txt new file mode 100644 index 0000000000..2f4a3140c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00063502.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00063502 +RECORD_TITLE: 3-Acetyl-2,5-dimethylfuran; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 635 +CH$NAME: 3-Acetyl-2,5-dimethylfuran +CH$NAME: 1-(2,5-dimethylfuran-3-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O2 +CH$EXACT_MASS: 138.0680796 +CH$SMILES: CC1=CC(=C(O1)C)C(=O)C +CH$IUPAC: InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 +CH$LINK: CAS 10599-70-9 +CH$LINK: CHEBI 167367 +CH$LINK: PUBCHEM CID:61527 +CH$LINK: INCHIKEY KBSVBCHYXYXDAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55447 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.373 min +MS$FOCUSED_ION: BASE_PEAK 139.0753 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240912339.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-2900000000-7c7db1d9e3bd4f20c58c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0648 C6H9O+ 1 97.0648 -0.16 + 139.0753 C8H11O2+ 1 139.0754 -0.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 97.0648 1540922.5 303 + 139.0753 5067590 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00063503.txt b/Eawag/MSBNK-Eawag-EQ00063503.txt new file mode 100644 index 0000000000..3c9c1d0337 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00063503.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00063503 +RECORD_TITLE: 3-Acetyl-2,5-dimethylfuran; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 635 +CH$NAME: 3-Acetyl-2,5-dimethylfuran +CH$NAME: 1-(2,5-dimethylfuran-3-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O2 +CH$EXACT_MASS: 138.0680796 +CH$SMILES: CC1=CC(=C(O1)C)C(=O)C +CH$IUPAC: InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 +CH$LINK: CAS 10599-70-9 +CH$LINK: CHEBI 167367 +CH$LINK: PUBCHEM CID:61527 +CH$LINK: INCHIKEY KBSVBCHYXYXDAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55447 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.373 min +MS$FOCUSED_ION: BASE_PEAK 139.0753 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240912339.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000j-5900000000-618acdd63ff68865835a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0648 C6H9O+ 1 97.0648 -0.39 + 139.0753 C8H11O2+ 1 139.0754 -0.34 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 97.0648 1009617.8 623 + 139.0753 1618690 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070901.txt b/Eawag/MSBNK-Eawag-EQ00070901.txt new file mode 100644 index 0000000000..7b33a421f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070901.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00070901 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-0af2596cbed04d72f66c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0507 C8H7FNO+ 1 152.0506 0.36 + 152.0868 C9H11FN+ 1 152.087 -1.61 + 194.0976 C11H13FNO+ 1 194.0976 0.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 152.0507 69726568 384 + 152.0868 7853894 43 + 194.0976 181004656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070902.txt b/Eawag/MSBNK-Eawag-EQ00070902.txt new file mode 100644 index 0000000000..5818fdb7a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070902.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00070902 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-9ed8b2c0c8c3bbfc434f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.36 + 109.0449 C7H6F+ 2 109.0448 0.53 + 124.0558 C7H7FN+ 2 124.0557 0.59 + 152.0507 C8H7FNO+ 1 152.0506 0.36 + 152.0866 C9H11FN+ 1 152.087 -2.41 + 166.1028 C10H13FN+ 1 166.1027 0.61 + 194.0977 C11H13FNO+ 1 194.0976 0.45 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 1964994.1 12 + 109.0449 9125314 59 + 124.0558 20197604 132 + 152.0507 152322960 999 + 152.0866 14887177 97 + 166.1028 2608173.8 17 + 194.0977 18797392 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070903.txt b/Eawag/MSBNK-Eawag-EQ00070903.txt new file mode 100644 index 0000000000..0e392c3bb5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070903.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00070903 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-0900000000-5c926b6c52977e3a2afb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 1.11 + 97.0449 C6H6F+ 2 97.0448 1.15 + 109.0449 C7H6F+ 2 109.0448 0.67 + 124.0558 C7H7FN+ 2 124.0557 0.65 + 152.0507 C8H7FNO+ 1 152.0506 0.36 + 152.0868 C9H11FN+ 1 152.087 -1.11 + 166.1026 C10H13FN+ 1 166.1027 -0.31 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 1606328.5 16 + 97.0449 5099716 52 + 109.0449 24876078 254 + 124.0558 80831672 828 + 152.0507 97471792 999 + 152.0868 16708871 171 + 166.1026 1057393 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070904.txt b/Eawag/MSBNK-Eawag-EQ00070904.txt new file mode 100644 index 0000000000..ee2c393545 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070904.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00070904 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-80e6a97a6030b0d50f9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0449 C6H6F+ 2 97.0448 0.68 + 104.0496 C7H6N+ 1 104.0495 1.51 + 109.0449 C7H6F+ 2 109.0448 0.74 + 110.0402 C6H5FN+ 1 110.0401 1.3 + 112.0557 C6H7FN+ 2 112.0557 0.35 + 123.0241 C7H4FO+ 2 123.0241 0.3 + 124.0558 C7H7FN+ 2 124.0557 0.78 + 152.0507 C8H7FNO+ 1 152.0506 0.56 + 152.0869 C9H11FN+ 1 152.087 -0.4 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 97.0449 18746488 161 + 104.0496 1241578.6 10 + 109.0449 31799378 273 + 110.0402 1194107 10 + 112.0557 1254586.9 10 + 123.0241 4764093.5 40 + 124.0558 116231072 999 + 152.0507 38347744 329 + 152.0869 12405803 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070905.txt b/Eawag/MSBNK-Eawag-EQ00070905.txt new file mode 100644 index 0000000000..20e88d89b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070905.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00070905 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2900000000-432e4c54cd977678c14f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0292 C5H4F+ 2 83.0292 -0.03 + 95.0492 C6H7O+ 2 95.0491 1.11 + 96.037 C6H5F+ 2 96.037 0.32 + 97.0449 C6H6F+ 2 97.0448 0.52 + 104.0495 C7H6N+ 1 104.0495 0.55 + 107.0293 C7H4F+ 2 107.0292 1.01 + 109.0449 C7H6F+ 2 109.0448 0.53 + 110.0402 C6H5FN+ 1 110.0401 1.02 + 112.0556 C6H7FN+ 2 112.0557 -0.67 + 113.0396 C6H6FO+ 2 113.0397 -0.84 + 115.0544 C9H7+ 2 115.0542 1.25 + 123.0241 C7H4FO+ 2 123.0241 0.61 + 124.0558 C7H7FN+ 2 124.0557 0.65 + 132.0446 C8H6NO+ 1 132.0444 1.66 + 134.0399 C8H5FN+ 3 134.0401 -1.2 + 136.0557 C8H7FN+ 3 136.0557 -0.13 + 137.0635 C8H8FN+ 3 137.0635 -0.44 + 152.0507 C8H7FNO+ 1 152.0506 0.46 + 152.087 C9H11FN+ 1 152.087 0.2 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 83.0292 2240220.8 25 + 95.0492 2625543.2 29 + 96.037 2209723 25 + 97.0449 32848444 374 + 104.0495 2680876.5 30 + 107.0293 979115.9 11 + 109.0449 29137356 332 + 110.0402 1984972.8 22 + 112.0556 1283624.8 14 + 113.0396 1381409.5 15 + 115.0544 1265399.1 14 + 123.0241 9064862 103 + 124.0558 87591496 999 + 132.0446 925521.4 10 + 134.0399 1107877.2 12 + 136.0557 1062596.6 12 + 137.0635 1137662.2 12 + 152.0507 10592071 120 + 152.087 5585724 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070906.txt b/Eawag/MSBNK-Eawag-EQ00070906.txt new file mode 100644 index 0000000000..3bd80bf534 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070906.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ00070906 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dj-4900000000-6a1d44b700582f1f2c6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.18 + 71.0292 C4H4F+ 1 71.0292 0.31 + 75.0229 C6H3+ 2 75.0229 0.23 + 77.0386 C6H5+ 2 77.0386 0.1 + 83.0291 C5H4F+ 2 83.0292 -0.21 + 95.0492 C6H7O+ 2 95.0491 0.39 + 96.037 C6H5F+ 2 96.037 -0.07 + 96.0443 C5H6NO+ 1 96.0444 -1.05 + 97.0449 C6H6F+ 2 97.0448 0.6 + 104.0495 C7H6N+ 1 104.0495 -0.11 + 105.0448 C6H5N2+ 1 105.0447 0.34 + 107.0292 C7H4F+ 2 107.0292 0.65 + 109.0449 C7H6F+ 2 109.0448 0.67 + 110.0403 C6H5FN+ 1 110.0401 1.92 + 112.0558 C6H7FN+ 1 112.0557 1.1 + 113.0397 C6H6FO+ 2 113.0397 -0.03 + 115.0544 C9H7+ 2 115.0542 1.51 + 122.0399 C7H5FN+ 2 122.0401 -1.16 + 123.0241 C7H4FO+ 2 123.0241 0.11 + 123.0352 C6H4FN2+ 2 123.0353 -0.9 + 124.0558 C7H7FN+ 2 124.0557 0.53 + 132.0443 C8H6NO+ 1 132.0444 -0.31 + 134.0399 C8H5FN+ 3 134.0401 -0.97 + 135.0481 C8H6FN+ 2 135.0479 1.54 + 136.0558 C8H7FN+ 2 136.0557 0.43 + 137.0634 C8H8FN+ 3 137.0635 -0.78 + 152.0508 C8H7FNO+ 1 152.0506 1.26 + 152.0867 C9H11FN+ 1 152.087 -2.11 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 53.0386 1970239.1 46 + 71.0292 446850.2 10 + 75.0229 925069.5 21 + 77.0386 1191869.1 28 + 83.0291 5170031.5 121 + 95.0492 6029224.5 141 + 96.037 3462408.2 81 + 96.0443 814136.2 19 + 97.0449 28798380 677 + 104.0495 3246090.8 76 + 105.0448 1930656.1 45 + 107.0292 1680934.8 39 + 109.0449 19379074 455 + 110.0403 1492574.6 35 + 112.0558 919227.2 21 + 113.0397 3620034.8 85 + 115.0544 1239490.4 29 + 122.0399 465633.1 10 + 123.0241 6106537.5 143 + 123.0352 3043059.5 71 + 124.0558 42485944 999 + 132.0443 471664.4 11 + 134.0399 692715.2 16 + 135.0481 487442.2 11 + 136.0558 1745695.1 41 + 137.0634 891551 20 + 152.0508 2387017.8 56 + 152.0867 1175447 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070907.txt b/Eawag/MSBNK-Eawag-EQ00070907.txt new file mode 100644 index 0000000000..3e0aae688e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070907.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ00070907 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9500000000-0f73cae2a86553816bcd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.42 + 51.023 C4H3+ 1 51.0229 0.74 + 53.0386 C4H5+ 1 53.0386 0.68 + 57.0135 C3H2F+ 1 57.0135 0.13 + 59.0291 C3H4F+ 1 59.0292 -0.74 + 63.023 C5H3+ 2 63.0229 0.55 + 65.0386 C5H5+ 2 65.0386 -0.25 + 71.0292 C4H4F+ 1 71.0292 0.74 + 74.0151 C6H2+ 2 74.0151 0.31 + 75.0229 C6H3+ 2 75.0229 -0.18 + 76.0181 C5H2N+ 1 76.0182 -1.39 + 77.0386 C6H5+ 2 77.0386 -0.3 + 78.034 C5H4N+ 1 78.0338 1.98 + 81.0135 C5H2F+ 2 81.0135 -0.2 + 83.0292 C5H4F+ 2 83.0292 0.25 + 89.0388 C7H5+ 2 89.0386 2.73 + 95.0293 C6H4F+ 2 95.0292 1.32 + 95.0492 C6H7O+ 2 95.0491 0.31 + 96.037 C6H5F+ 2 96.037 0.56 + 96.044 C5H6NO+ 1 96.0444 -4.15 + 97.0449 C6H6F+ 2 97.0448 0.6 + 104.0495 C7H6N+ 1 104.0495 0.7 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 107.0291 C7H4F+ 2 107.0292 -0.06 + 109.0448 C7H6F+ 2 109.0448 0.39 + 110.0399 C6H5FN+ 2 110.0401 -1.82 + 113.0397 C6H6FO+ 2 113.0397 -0.09 + 114.035 C5H5FNO+ 1 114.035 -0.09 + 122.0403 C7H5FN+ 1 122.0401 1.97 + 123.0241 C7H4FO+ 2 123.0241 0.05 + 123.0352 C6H4FN2+ 2 123.0353 -1.03 + 124.0558 C7H7FN+ 2 124.0557 0.84 + 134.0399 C8H5FN+ 3 134.0401 -0.86 + 135.0478 C8H6FN+ 3 135.0479 -0.94 + 136.0555 C8H7FN+ 3 136.0557 -1.25 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 50.0151 1183642.1 76 + 51.023 4187036 269 + 53.0386 4904591 316 + 57.0135 2825125 182 + 59.0291 945286.2 60 + 63.023 1051830.5 67 + 65.0386 358002.4 23 + 71.0292 1007931.4 64 + 74.0151 1006811.2 64 + 75.0229 6526405.5 420 + 76.0181 338073.5 21 + 77.0386 3081933.8 198 + 78.034 446467.9 28 + 81.0135 339879.5 21 + 83.0292 12150955 783 + 89.0388 920571.3 59 + 95.0293 1728548.8 111 + 95.0492 13747027 886 + 96.037 6100156.5 393 + 96.044 1011554.5 65 + 97.0449 15498575 999 + 104.0495 2947007.5 189 + 105.0448 4462592 287 + 107.0291 3920178.8 252 + 109.0448 10221172 658 + 110.0399 656963.1 42 + 113.0397 7680233.5 495 + 114.035 773750.2 49 + 122.0403 1069523.5 68 + 123.0241 1614564.1 104 + 123.0352 7284774.5 469 + 124.0558 9169407 591 + 134.0399 362555.6 23 + 135.0478 536947.7 34 + 136.0555 1694762.2 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070908.txt b/Eawag/MSBNK-Eawag-EQ00070908.txt new file mode 100644 index 0000000000..4eebbd0aed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070908.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ00070908 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0032-9200000000-caed0b786755cfa2db03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.1 + 51.023 C4H3+ 1 51.0229 0.59 + 53.0021 C3HO+ 1 53.0022 -1.11 + 53.0386 C4H5+ 1 53.0386 0.18 + 57.0135 C3H2F+ 1 57.0135 0.53 + 59.0291 C3H4F+ 1 59.0292 -0.41 + 62.015 C5H2+ 2 62.0151 -1.42 + 63.0229 C5H3+ 2 63.0229 -0.9 + 65.0385 C5H5+ 2 65.0386 -0.48 + 70.0214 C4H3F+ 1 70.0213 0.67 + 71.0291 C4H4F+ 1 71.0292 -0.55 + 74.0151 C6H2+ 2 74.0151 -0.41 + 75.0229 C6H3+ 2 75.0229 -0.08 + 76.0182 C5H2N+ 1 76.0182 -0.19 + 77.0385 C6H5+ 2 77.0386 -0.4 + 78.0337 C5H4N+ 1 78.0338 -1.34 + 81.0135 C5H2F+ 2 81.0135 0.27 + 83.0292 C5H4F+ 2 83.0292 0.25 + 84.037 F2H4N3+ 2 84.0368 2.03 + 85.0324 C4H4FN+ 1 85.0322 2.5 + 89.0387 C7H5+ 2 89.0386 1.53 + 95.0292 C6H4F+ 2 95.0292 0.6 + 95.0492 C6H7O+ 2 95.0491 0.23 + 96.037 C6H5F+ 2 96.037 0.16 + 97.0448 C6H6F+ 2 97.0448 0.13 + 104.0494 C7H6N+ 1 104.0495 -0.55 + 105.0448 C6H5N2+ 1 105.0447 0.48 + 107.0292 C7H4F+ 2 107.0292 0.72 + 109.0449 C7H6F+ 2 109.0448 1.02 + 113.0397 C6H6FO+ 2 113.0397 -0.43 + 114.035 C5H5FNO+ 1 114.035 0.65 + 123.0353 C6H4FN2+ 2 123.0353 -0.22 + 124.0558 C7H7FN+ 2 124.0557 0.41 + 135.0477 C8H6FN+ 3 135.0479 -1.51 + 136.0555 C8H7FN+ 3 136.0557 -1.36 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 50.0152 2187085.8 158 + 51.023 7439719 538 + 53.0021 718483.2 52 + 53.0386 2437476.8 176 + 57.0135 5507355.5 398 + 59.0291 995479.7 72 + 62.015 382159.2 27 + 63.0229 1772192.6 128 + 65.0385 339253.6 24 + 70.0214 780531.9 56 + 71.0291 534665.8 38 + 74.0151 3564905 258 + 75.0229 13802540 999 + 76.0182 631439.6 45 + 77.0385 3088243.8 223 + 78.0337 505569 36 + 81.0135 868508.4 62 + 83.0292 9591697 694 + 84.037 491650 35 + 85.0324 174828.1 12 + 89.0387 411572.2 29 + 95.0292 1897874.8 137 + 95.0492 9649231 698 + 96.037 4917166.5 355 + 97.0448 3428063 248 + 104.0494 652007.9 47 + 105.0448 2572423 186 + 107.0292 2780715.2 201 + 109.0449 3278639 237 + 113.0397 4951030.5 358 + 114.035 363854.1 26 + 123.0353 3751513 271 + 124.0558 913556.6 66 + 135.0477 280895.8 20 + 136.0555 556006.3 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00070909.txt b/Eawag/MSBNK-Eawag-EQ00070909.txt new file mode 100644 index 0000000000..db7bc96235 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00070909.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00070909 +RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 709 +CH$NAME: Flufenacet +CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H13F4N3O2S +CH$EXACT_MASS: 363.0664605 +CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +CH$LINK: CAS 142459-58-3 +CH$LINK: CHEBI 81920 +CH$LINK: KEGG C18731 +CH$LINK: PUBCHEM CID:86429 +CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77944 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min +MS$FOCUSED_ION: BASE_PEAK 364.0739 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kk9-9000000000-6f9551e15f2b16f13fc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.34 + 51.023 C4H3+ 1 51.0229 0.52 + 53.0386 C4H5+ 1 53.0386 1.33 + 57.0135 C3H2F+ 1 57.0135 0 + 63.0229 C5H3+ 2 63.0229 0.07 + 69.0135 C4H2F+ 1 69.0135 -0.07 + 70.0212 C4H3F+ 1 70.0213 -1.18 + 74.0151 C6H2+ 2 74.0151 -0.31 + 75.0229 C6H3+ 2 75.0229 -0.18 + 77.0386 C6H5+ 2 77.0386 -0.1 + 81.0136 C5H2F+ 2 81.0135 0.83 + 83.0292 C5H4F+ 2 83.0292 -0.03 + 89.0386 C7H5+ 2 89.0386 0.76 + 95.0292 C6H4F+ 2 95.0292 0.36 + 95.0491 C6H7O+ 2 95.0491 -0.26 + 96.037 C6H5F+ 2 96.037 0.64 + 97.0448 C6H6F+ 2 97.0448 -0.26 + 105.0448 C6H5N2+ 1 105.0447 0.41 + 107.0291 C7H4F+ 2 107.0292 -0.85 + 109.0447 C7H6F+ 2 109.0448 -0.86 + 113.0399 C6H6FO+ 2 113.0397 1.32 + 123.0353 C6H4FN2+ 2 123.0353 0.28 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.0151 5562627.5 298 + 51.023 12615300 676 + 53.0386 1570951.8 84 + 57.0135 9396188 504 + 63.0229 2793973.5 149 + 69.0135 825745.8 44 + 70.0212 1746995.4 93 + 74.0151 11555381 619 + 75.0229 18621870 999 + 77.0386 2078154.6 111 + 81.0136 1264857.6 67 + 83.0292 5994761.5 321 + 89.0386 506697.2 27 + 95.0292 1337529 71 + 95.0491 4743288 254 + 96.037 2693435.2 144 + 97.0448 716531.9 38 + 105.0448 1418096.8 76 + 107.0291 1858857.8 99 + 109.0447 1022227.8 54 + 113.0399 2036759.6 109 + 123.0353 2090841 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256601.txt b/Eawag/MSBNK-Eawag-EQ00256601.txt new file mode 100644 index 0000000000..9f7401e850 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256601.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00256601 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-75a3a17f195911d3f8ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0193 C3H3FNO+ 1 88.0193 0 + 113.9986 C4HFNO2+ 1 113.9986 0.12 + 131.0251 C4H4FN2O2+ 1 131.0251 0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0193 101923.6 36 + 113.9986 1213800.6 431 + 131.0251 2811897.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256602.txt b/Eawag/MSBNK-Eawag-EQ00256602.txt new file mode 100644 index 0000000000..3d313780df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256602.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00256602 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-4aeb7f1c11b12293f8c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0193 C3H3FNO+ 1 88.0193 -0.09 + 113.9986 C4HFNO2+ 1 113.9986 0.19 + 131.0252 C4H4FN2O2+ 1 131.0251 0.17 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0193 103676.6 37 + 113.9986 1208561.8 440 + 131.0252 2741480 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256603.txt b/Eawag/MSBNK-Eawag-EQ00256603.txt new file mode 100644 index 0000000000..a04be4a5dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256603.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00256603 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01q9-0900000000-6b68f0c52e553448062c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0087 C2HFN+ 1 58.0088 -1.03 + 88.0193 C3H3FNO+ 1 88.0193 0.26 + 113.9986 C4HFNO2+ 1 113.9986 -0.01 + 131.0251 C4H4FN2O2+ 1 131.0251 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 58.0087 37935.9 20 + 88.0193 150854.1 80 + 113.9986 1542698.9 822 + 131.0251 1874460 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256604.txt b/Eawag/MSBNK-Eawag-EQ00256604.txt new file mode 100644 index 0000000000..3eaa3321de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256604.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00256604 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-4062f9fc3d125f796118 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0088 C2HFN+ 1 58.0088 0.03 + 60.0244 C2H3FN+ 1 60.0244 -0.61 + 88.0193 C3H3FNO+ 1 88.0193 0.26 + 113.9986 C4HFNO2+ 1 113.9986 0.25 + 131.0252 C4H4FN2O2+ 1 131.0251 0.29 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0088 195516 93 + 60.0244 42642.6 20 + 88.0193 166239.5 79 + 113.9986 2080194.4 999 + 131.0252 690709.8 331 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256605.txt b/Eawag/MSBNK-Eawag-EQ00256605.txt new file mode 100644 index 0000000000..f3f692531f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256605.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00256605 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-3900000000-78fb94dc525c32cfc9e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0087 C2HFN+ 1 58.0088 -0.3 + 60.0244 C2H3FN+ 1 60.0244 -0.74 + 88.0193 C3H3FNO+ 1 88.0193 0 + 113.0147 C4H2FN2O+ 1 113.0146 1.24 + 113.9986 C4HFNO2+ 1 113.9986 -0.01 + 131.0252 C4H4FN2O2+ 1 131.0251 0.17 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0087 591648.4 285 + 60.0244 89948.1 43 + 88.0193 154557.5 74 + 113.0147 27827.4 13 + 113.9986 2069918.4 999 + 131.0252 195637.7 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256606.txt b/Eawag/MSBNK-Eawag-EQ00256606.txt new file mode 100644 index 0000000000..a646d41539 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256606.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00256606 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-8900000000-820700bc83c59d133807 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.74 + 58.0087 C2HFN+ 1 58.0088 -0.17 + 60.0244 C2H3FN+ 1 60.0244 0.03 + 88.0194 C3H3FNO+ 1 88.0193 0.78 + 113.0146 C4H2FN2O+ 1 113.0146 0.43 + 113.9986 C4HFNO2+ 1 113.9986 0.05 + 131.0252 C4H4FN2O2+ 1 131.0251 0.29 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0131 26640 20 + 58.0087 949770.3 743 + 60.0244 138513.4 108 + 88.0194 89305.9 69 + 113.0146 25291 19 + 113.9986 1276409.6 999 + 131.0252 49721.5 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256607.txt b/Eawag/MSBNK-Eawag-EQ00256607.txt new file mode 100644 index 0000000000..456d4af0c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256607.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00256607 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-2be8268720326f6430d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.35 + 58.0087 C2HFN+ 1 58.0088 -0.17 + 60.0244 C2H3FN+ 1 60.0244 0.15 + 88.0193 C3H3FNO+ 1 88.0193 -0.61 + 113.9986 C4HFNO2+ 1 113.9986 0.59 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0131 28822.5 24 + 58.0087 1163544.6 999 + 60.0244 114239.4 98 + 88.0193 17963 15 + 113.9986 257339.4 220 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256608.txt b/Eawag/MSBNK-Eawag-EQ00256608.txt new file mode 100644 index 0000000000..aab4061a03 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256608.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00256608 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-374a4fdebc273c68703c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.08 + 58.0088 C2HFN+ 1 58.0088 -0.04 + 60.0244 C2H3FN+ 1 60.0244 -0.55 + 113.9983 C4HFNO2+ 1 113.9986 -2.49 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0131 20198.1 18 + 58.0088 1070130.9 999 + 60.0244 66236.5 61 + 113.9983 35129.1 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256609.txt b/Eawag/MSBNK-Eawag-EQ00256609.txt new file mode 100644 index 0000000000..b35ae529fb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256609.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00256609 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.254 min +MS$FOCUSED_ION: BASE_PEAK 132.9583 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19205535.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-c64b939e858db2ad6e44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.013 C2H2NO+ 1 56.0131 -0.76 + 58.0088 C2HFN+ 1 58.0088 -0.04 + 60.0245 C2H3FN+ 1 60.0244 0.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 56.013 16139.7 21 + 58.0088 739418.2 999 + 60.0245 20262.4 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256651.txt b/Eawag/MSBNK-Eawag-EQ00256651.txt new file mode 100644 index 0000000000..e7e2351fdc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256651.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00256651 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.236 min +MS$FOCUSED_ION: BASE_PEAK 129.0107 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 117100922.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-d89f2d944fe1cac39f55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0107 C4H2FN2O2- 1 129.0106 0.71 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 129.0107 14919977 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256652.txt b/Eawag/MSBNK-Eawag-EQ00256652.txt new file mode 100644 index 0000000000..ea66804266 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256652.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00256652 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.236 min +MS$FOCUSED_ION: BASE_PEAK 129.0107 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 117100922.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-d89f2d944fe1cac39f55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0107 C4H2FN2O2- 1 129.0106 0.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 129.0107 14760012 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256653.txt b/Eawag/MSBNK-Eawag-EQ00256653.txt new file mode 100644 index 0000000000..d84b0803c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256653.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00256653 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.236 min +MS$FOCUSED_ION: BASE_PEAK 129.0107 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 117100922.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-50b33770c08680863cf6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0106 C4H2FN2O2- 1 129.0106 0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 129.0106 8002072 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00256654.txt b/Eawag/MSBNK-Eawag-EQ00256654.txt new file mode 100644 index 0000000000..1014a43912 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00256654.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00256654 +RECORD_TITLE: 5-Fluorouracil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2566 +CH$NAME: 5-Fluorouracil +CH$NAME: Fluorouracil +CH$NAME: 5-fluoro-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H3FN2O2 +CH$EXACT_MASS: 130.0178556 +CH$SMILES: FC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +CH$LINK: CAS 51-21-8 +CH$LINK: CHEBI 46345 +CH$LINK: KEGG C07649 +CH$LINK: PUBCHEM CID:3385 +CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3268 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.236 min +MS$FOCUSED_ION: BASE_PEAK 129.0107 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 117100922.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-58e95d6b820ca6f13eb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0096 C2HFN- 1 58.0099 -3.5 + 58.9938 C2FO- 1 58.9939 -0.29 + 129.0106 C4H2FN2O2- 1 129.0106 0.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 58.0096 93485.6 36 + 58.9938 316201.1 122 + 129.0106 2579236.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262601.txt b/Eawag/MSBNK-Eawag-EQ00262601.txt new file mode 100644 index 0000000000..3fe32b7f90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262601.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00262601 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-02f820709ac0b8c404de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 285.0788 C16H14ClN2O+ 1 285.0789 -0.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 285.0788 206742976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262602.txt b/Eawag/MSBNK-Eawag-EQ00262602.txt new file mode 100644 index 0000000000..8950963785 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262602.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00262602 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-807f3da287aa018ffb99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0335 C7H5O+ 2 105.0335 0.51 + 154.0417 C8H9ClN+ 2 154.0418 -0.37 + 182.0365 C9H9ClNO+ 1 182.0367 -1.44 + 222.1148 C15H14N2+ 1 222.1151 -1.77 + 228.0572 C14H11ClN+ 1 228.0575 -1.12 + 257.0839 C15H14ClN2+ 1 257.084 -0.45 + 285.0788 C16H14ClN2O+ 1 285.0789 -0.29 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 105.0335 2696817 11 + 154.0417 5877562 24 + 182.0365 3131971 13 + 222.1148 2708473.8 11 + 228.0572 3032643 12 + 257.0839 9367093 39 + 285.0788 239808464 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262603.txt b/Eawag/MSBNK-Eawag-EQ00262603.txt new file mode 100644 index 0000000000..c35329d0d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262603.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ00262603 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0490000000-364fca6d562c440869e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0287 C2H4NO+ 1 58.0287 -0.85 + 91.0543 C7H7+ 1 91.0542 0.38 + 105.0335 C7H5O+ 2 105.0335 0.44 + 117.0573 C8H7N+ 1 117.0573 0.3 + 147.0679 C9H9NO+ 2 147.0679 0.32 + 154.0417 C8H9ClN+ 2 154.0418 -0.37 + 167.0133 C8H6ClNO+ 1 167.0132 0.57 + 172.063 C10H8N2O+ 1 172.0631 -0.72 + 179.037 C9H8ClN2+ 2 179.0371 -0.27 + 180.021 C9H7ClNO+ 1 180.0211 -0.22 + 182.0366 C9H9ClNO+ 1 182.0367 -0.77 + 193.0886 C14H11N+ 1 193.0886 -0.13 + 216.0574 C13H11ClN+ 2 216.0575 -0.1 + 221.107 C15H13N2+ 1 221.1073 -1.59 + 222.1151 C15H14N2+ 1 222.1151 -0.33 + 226.0419 C14H9ClN+ 1 226.0418 0.45 + 227.05 C14H10ClN+ 1 227.0496 1.74 + 228.0573 C14H11ClN+ 1 228.0575 -0.45 + 230.0736 C14H13ClN+ 1 230.0731 2.11 + 241.0523 C14H10ClN2+ 1 241.0527 -1.7 + 242.0596 C14H11ClN2+ 1 242.0605 -3.7 + 255.0681 C15H12ClN2+ 1 255.0684 -1.08 + 257.0838 C15H14ClN2+ 1 257.084 -0.68 + 285.0789 C16H14ClN2O+ 1 285.0789 -0.18 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 58.0287 976884.4 12 + 91.0543 3756953.8 49 + 105.0335 6427552 84 + 117.0573 764250.5 10 + 147.0679 1306988 17 + 154.0417 33671264 443 + 167.0133 2720741.5 35 + 172.063 2662670.8 35 + 179.037 3050891.2 40 + 180.021 3134904.8 41 + 182.0366 8995427 118 + 193.0886 16495389 217 + 216.0574 1185291.4 15 + 221.107 2297690.5 30 + 222.1151 20566170 271 + 226.0419 821050.2 10 + 227.05 1584855.4 20 + 228.0573 18412008 242 + 230.0736 1009487.6 13 + 241.0523 2452633.2 32 + 242.0596 849770.1 11 + 255.0681 2059078 27 + 257.0838 25677102 338 + 285.0789 75810112 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262604.txt b/Eawag/MSBNK-Eawag-EQ00262604.txt new file mode 100644 index 0000000000..f1cf67ba09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262604.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ00262604 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fdo-0950000000-edbe986d245308ead220 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 0.54 + 91.0542 C7H7+ 1 91.0542 0.13 + 95.0492 C6H7O+ 2 95.0491 0.71 + 104.0496 C7H6N+ 1 104.0495 0.77 + 105.0335 C7H5O+ 2 105.0335 0 + 113.0152 C6H6Cl+ 1 113.0153 -0.59 + 116.0495 C8H6N+ 1 116.0495 0.39 + 117.0573 C8H7N+ 1 117.0573 0.17 + 118.0652 C8H8N+ 1 118.0651 0.21 + 119.073 C8H9N+ 1 119.073 0.82 + 125.0154 C7H6Cl+ 1 125.0153 1.56 + 126.0231 C7H7Cl+ 1 126.0231 0.13 + 127.0312 C7H8Cl+ 1 127.0309 2.19 + 131.0608 C8H7N2+ 1 131.0604 3.35 + 138.0106 C7H5ClN+ 2 138.0105 0.45 + 139.0184 C7H6ClN+ 2 139.0183 0.36 + 140.0263 C7H7ClN+ 2 140.0262 0.92 + 141.034 C7H8ClN+ 2 141.034 -0.14 + 143.0603 C9H7N2+ 1 143.0604 -0.66 + 144.0681 C9H8N2+ 1 144.0682 -0.84 + 147.0678 C9H9NO+ 2 147.0679 -0.41 + 150.0107 C8H5ClN+ 2 150.0105 1.17 + 154.0418 C8H9ClN+ 2 154.0418 -0.27 + 165.0702 C13H9+ 1 165.0699 2.19 + 167.0132 C8H6ClNO+ 1 167.0132 -0.25 + 172.063 C10H8N2O+ 1 172.0631 -0.54 + 177.0213 C9H6ClN2+ 2 177.0214 -0.73 + 179.0369 C9H8ClN2+ 2 179.0371 -0.61 + 180.0208 C9H7ClNO+ 1 180.0211 -1.23 + 180.0807 C13H10N+ 1 180.0808 -0.39 + 182.0365 C9H9ClNO+ 1 182.0367 -1.1 + 191.073 C14H9N+ 1 191.073 0.46 + 192.0809 C14H10N+ 1 192.0808 0.72 + 193.0886 C14H11N+ 1 193.0886 0.1 + 194.0967 C14H12N+ 1 194.0964 1.23 + 204.0809 C15H10N+ 1 204.0808 0.71 + 206.0832 C14H10N2+ 1 206.0838 -3.24 + 207.0914 C14H11N2+ 1 207.0917 -1.14 + 216.0577 C13H11ClN+ 2 216.0575 1.1 + 220.0993 C15H12N2+ 1 220.0995 -1 + 221.1075 C15H13N2+ 1 221.1073 0.62 + 222.1151 C15H14N2+ 1 222.1151 -0.19 + 226.0421 C14H9ClN+ 1 226.0418 1.53 + 227.0496 C14H10ClN+ 1 227.0496 -0.34 + 228.0574 C14H11ClN+ 1 228.0575 -0.32 + 230.073 C14H13ClN+ 1 230.0731 -0.28 + 241.0525 C14H10ClN2+ 1 241.0527 -0.88 + 242.0603 C14H11ClN2+ 1 242.0605 -1.11 + 255.0683 C15H12ClN2+ 1 255.0684 -0.12 + 257.0839 C15H14ClN2+ 1 257.084 -0.21 + 285.079 C16H14ClN2O+ 1 285.0789 0.14 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 58.0288 3146824.2 66 + 91.0542 11548263 244 + 95.0492 641084.2 13 + 104.0496 1365223.4 28 + 105.0335 3282211.2 69 + 113.0152 984513.7 20 + 116.0495 2346862 49 + 117.0573 3932702.2 83 + 118.0652 2398404.2 50 + 119.073 1919640.1 40 + 125.0154 2515668.2 53 + 126.0231 553700.2 11 + 127.0312 533108.2 11 + 131.0608 966381.1 20 + 138.0106 546238.9 11 + 139.0184 708547.1 14 + 140.0263 832220.9 17 + 141.034 1821948.4 38 + 143.0603 1278061.4 27 + 144.0681 1120240 23 + 147.0678 2617058.5 55 + 150.0107 1349011.9 28 + 154.0418 47275008 999 + 165.0702 720941.6 15 + 167.0132 5248974.5 110 + 172.063 5336249.5 112 + 177.0213 695267.5 14 + 179.0369 5574276.5 117 + 180.0208 3691788.8 78 + 180.0807 572382.6 12 + 182.0365 3112894.5 65 + 191.073 611617.9 12 + 192.0809 1323086.5 27 + 193.0886 44711708 944 + 194.0967 1357757.4 28 + 204.0809 1586150 33 + 206.0832 1278057.6 27 + 207.0914 2149684 45 + 216.0577 3066578 64 + 220.0993 645000.1 13 + 221.1075 4256011 89 + 222.1151 28679834 606 + 226.0421 1123284.9 23 + 227.0496 3636948.2 76 + 228.0574 14618984 308 + 230.073 945014.4 19 + 241.0525 7782549 164 + 242.0603 1770017 37 + 255.0683 3844604.2 81 + 257.0839 8245808.5 174 + 285.079 7871771.5 166 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262605.txt b/Eawag/MSBNK-Eawag-EQ00262605.txt new file mode 100644 index 0000000000..b6e8fc34aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262605.txt @@ -0,0 +1,180 @@ +ACCESSION: MSBNK-Eawag-EQ00262605 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1930000000-ee935fbb54b9a66ff9b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.1 + 58.0287 C2H4NO+ 1 58.0287 -0.78 + 65.0385 C5H5+ 1 65.0386 -0.95 + 89.0385 C7H5+ 1 89.0386 -0.87 + 90.0463 C7H6+ 1 90.0464 -1.09 + 91.0542 C7H7+ 1 91.0542 -0.03 + 95.0491 C6H7O+ 1 95.0491 -0.26 + 98.9998 C5H4Cl+ 1 98.9996 1.98 + 104.0495 C7H6N+ 1 104.0495 0.04 + 105.0334 C7H5O+ 1 105.0335 -0.43 + 105.0449 C6H5N2+ 1 105.0447 1.43 + 109.0648 C7H9O+ 2 109.0648 0.07 + 113.0151 C6H6Cl+ 1 113.0153 -1.2 + 114.0105 C5H5ClN+ 2 114.0105 -0.24 + 116.0494 C8H6N+ 1 116.0495 -0.27 + 117.0573 C8H7N+ 1 117.0573 -0.23 + 118.0651 C8H8N+ 1 118.0651 -0.31 + 119.073 C8H9N+ 1 119.073 0.63 + 125.0153 C7H6Cl+ 1 125.0153 0.16 + 126.0231 C7H7Cl+ 1 126.0231 0.13 + 127.0308 C7H8Cl+ 1 127.0309 -0.58 + 131.0604 C8H7N2+ 1 131.0604 -0.14 + 138.0107 C7H5ClN+ 2 138.0105 1.23 + 139.018 C10H3O+ 2 139.0178 0.9 + 140.026 C7H7ClN+ 2 140.0262 -1.36 + 141.034 C7H8ClN+ 2 141.034 -0.03 + 143.0603 C9H7N2+ 1 143.0604 -0.55 + 144.0682 C9H8N2+ 1 144.0682 0.11 + 145.076 C9H9N2+ 1 145.076 -0.5 + 147.0676 C9H9NO+ 2 147.0679 -1.65 + 150.0106 C8H5ClN+ 2 150.0105 0.66 + 151.0183 C8H6ClN+ 2 151.0183 0.07 + 152.0259 C8H7ClN+ 2 152.0262 -1.42 + 153.0341 C8H8ClN+ 2 153.034 0.51 + 154.0417 C8H9ClN+ 2 154.0418 -0.37 + 163.0055 C8H4ClN2+ 2 163.0058 -1.39 + 165.0698 C13H9+ 1 165.0699 -0.77 + 166.0778 C13H10+ 1 166.0777 0.54 + 167.0131 C8H6ClNO+ 1 167.0132 -0.61 + 172.0631 C10H8N2O+ 1 172.0631 -0.28 + 177.0215 C9H6ClN2+ 2 177.0214 0.39 + 179.037 C9H8ClN2+ 2 179.0371 -0.52 + 180.021 C9H7ClNO+ 1 180.0211 -0.22 + 180.0805 C13H10N+ 1 180.0808 -1.32 + 181.0886 C13H11N+ 1 181.0886 -0.11 + 190.0649 C14H8N+ 1 190.0651 -1.16 + 191.0731 C14H9N+ 1 191.073 0.54 + 192.0807 C14H10N+ 1 192.0808 -0.16 + 193.0886 C14H11N+ 1 193.0886 -0.05 + 194.0964 C14H12N+ 1 194.0964 -0.35 + 199.031 C13H8Cl+ 1 199.0309 0.47 + 204.0808 C15H10N+ 1 204.0808 -0.04 + 206.083 C14H10N2+ 1 206.0838 -4.05 + 207.0916 C14H11N2+ 1 207.0917 -0.33 + 214.0421 C13H9ClN+ 2 214.0418 1.28 + 216.0576 C13H11ClN+ 2 216.0575 0.61 + 221.0835 C15H11NO+ 2 221.0835 0.09 + 221.1074 C15H13N2+ 1 221.1073 0.13 + 222.1151 C15H14N2+ 1 222.1151 -0.19 + 227.0495 C14H10ClN+ 1 227.0496 -0.61 + 228.0575 C14H11ClN+ 1 228.0575 0.28 + 239.0368 C14H8ClN2+ 1 239.0371 -1.18 + 241.0526 C14H10ClN2+ 1 241.0527 -0.56 + 242.0604 C14H11ClN2+ 1 242.0605 -0.48 + 255.0683 C15H12ClN2+ 1 255.0684 -0.36 + 257.0843 C15H14ClN2+ 1 257.084 0.98 + 269.047 C15H10ClN2O+ 1 269.0476 -2.25 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 53.0386 491361.2 11 + 58.0287 3366934 78 + 65.0385 902630.1 21 + 89.0385 2163494.2 50 + 90.0463 872724.6 20 + 91.0542 17046322 399 + 95.0491 1622669.4 38 + 98.9998 535564.6 12 + 104.0495 2687392.5 62 + 105.0334 1217780.6 28 + 105.0449 495295 11 + 109.0648 484696.8 11 + 113.0151 934009.4 21 + 114.0105 892062.8 20 + 116.0494 3760044.2 88 + 117.0573 7719600 180 + 118.0651 6644644.5 155 + 119.073 4948442.5 115 + 125.0153 8166992 191 + 126.0231 1014281.9 23 + 127.0308 540144.9 12 + 131.0604 1605341 37 + 138.0107 1647877.9 38 + 139.018 1947879.2 45 + 140.026 1608943.8 37 + 141.034 1038319.3 24 + 143.0603 4781262.5 111 + 144.0682 1852754.4 43 + 145.076 1004626.1 23 + 147.0676 1443780.6 33 + 150.0106 2309833.5 54 + 151.0183 662333.6 15 + 152.0259 1643832.1 38 + 153.0341 443513.6 10 + 154.0417 27398964 641 + 163.0055 789476.2 18 + 165.0698 2975708.5 69 + 166.0778 795188.4 18 + 167.0131 2313902.2 54 + 172.0631 2574317.8 60 + 177.0215 2099560.8 49 + 179.037 3652786.8 85 + 180.021 1761184.8 41 + 180.0805 2625003.8 61 + 181.0886 674364.7 15 + 190.0649 460603.5 10 + 191.0731 1245719.2 29 + 192.0807 3437812.5 80 + 193.0886 42647464 999 + 194.0964 2468547.8 57 + 199.031 599364.8 14 + 204.0808 3251741.2 76 + 206.083 4489303.5 105 + 207.0916 5678329 133 + 214.0421 499456.7 11 + 216.0576 1623061.5 38 + 221.0835 913648.6 21 + 221.1074 4716401.5 110 + 222.1151 11307449 264 + 227.0495 3161615.8 74 + 228.0575 3168035.8 74 + 239.0368 587313.8 13 + 241.0526 10424984 244 + 242.0604 953108.1 22 + 255.0683 1927352 45 + 257.0843 716209.9 16 + 269.047 430331.3 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262606.txt b/Eawag/MSBNK-Eawag-EQ00262606.txt new file mode 100644 index 0000000000..524a8a673a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262606.txt @@ -0,0 +1,196 @@ +ACCESSION: MSBNK-Eawag-EQ00262606 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-2920000000-f8f6c1b1143563d0a814 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.37 + 53.0386 C4H5+ 1 53.0386 0.1 + 58.0288 C2H4NO+ 1 58.0287 0.21 + 63.0229 C5H3+ 1 63.0229 -0.42 + 65.0386 C5H5+ 1 65.0386 -0.36 + 66.0464 C5H6+ 1 66.0464 -0.04 + 75.023 C6H3+ 1 75.0229 1.14 + 77.0386 C6H5+ 1 77.0386 -0.1 + 79.0542 C6H7+ 1 79.0542 -0.86 + 89.0385 C7H5+ 1 89.0386 -0.36 + 90.0463 C7H6+ 1 90.0464 -0.66 + 91.0542 C7H7+ 1 91.0542 0.05 + 95.0492 C6H7O+ 2 95.0491 0.63 + 98.9995 C5H4Cl+ 1 98.9996 -0.56 + 104.0495 C7H6N+ 1 104.0495 -0.18 + 105.0335 C7H5O+ 2 105.0335 0.44 + 105.0446 C6H5N2+ 1 105.0447 -0.75 + 109.0649 C7H9O+ 2 109.0648 1.05 + 113.015 C6H6Cl+ 1 113.0153 -2.21 + 114.0105 C5H5ClN+ 2 114.0105 -0.24 + 116.0494 C8H6N+ 1 116.0495 -0.27 + 117.0573 C8H7N+ 1 117.0573 0.1 + 118.0651 C8H8N+ 1 118.0651 -0.37 + 119.073 C8H9N+ 1 119.073 0.18 + 122.9995 C7H4Cl+ 1 122.9996 -1.21 + 125.0153 C7H6Cl+ 1 125.0153 0.16 + 126.0232 C7H7Cl+ 1 126.0231 1.09 + 129.0099 C6H6ClO+ 1 129.0102 -2.23 + 131.06 C8H7N2+ 1 131.0604 -2.58 + 138.0106 C7H5ClN+ 2 138.0105 0.45 + 139.006 C6H4ClN2+ 1 139.0058 2.03 + 139.0183 C7H6ClN+ 2 139.0183 -0.41 + 140.0264 C7H7ClN+ 1 140.0262 1.91 + 141.0342 C7H8ClN+ 2 141.034 1.26 + 143.0604 C9H7N2+ 1 143.0604 0.3 + 144.0681 C9H8N2+ 1 144.0682 -0.63 + 145.0755 C9H9N2+ 1 145.076 -3.34 + 147.0678 C9H9NO+ 2 147.0679 -0.51 + 150.0105 C8H5ClN+ 2 150.0105 -0.16 + 151.0184 C8H6ClN+ 2 151.0183 0.57 + 152.026 C8H7ClN+ 2 152.0262 -1.12 + 152.0617 C12H8+ 1 152.0621 -2.08 + 153.034 C8H8ClN+ 2 153.034 -0.09 + 154.0418 C8H9ClN+ 2 154.0418 -0.27 + 163.0056 C8H4ClN2+ 2 163.0058 -0.64 + 164.0012 C10N2O+ 1 164.0005 3.95 + 164.0615 C13H8+ 1 164.0621 -3.3 + 165.0216 C8H6ClN2+ 2 165.0214 1.44 + 165.0698 C13H9+ 1 165.0699 -0.3 + 166.0779 C13H10+ 1 166.0777 1.28 + 167.013 C8H6ClNO+ 1 167.0132 -1.16 + 172.0628 C10H8N2O+ 1 172.0631 -2.05 + 177.0215 C9H6ClN2+ 2 177.0214 0.39 + 178.0644 C13H8N+ 1 178.0651 -4.02 + 178.0785 C14H10+ 1 178.0777 4.36 + 179.073 C13H9N+ 1 179.073 0.11 + 180.0211 C9H7ClNO+ 1 180.0211 0.21 + 180.0806 C13H10N+ 1 180.0808 -0.81 + 191.0729 C14H9N+ 1 191.073 -0.5 + 192.0807 C14H10N+ 1 192.0808 -0.47 + 193.0886 C14H11N+ 1 193.0886 0.1 + 194.0965 C14H12N+ 1 194.0964 0.44 + 199.0315 C13H8Cl+ 1 199.0309 3 + 204.0807 C15H10N+ 1 204.0808 -0.57 + 206.0835 C14H10N2+ 1 206.0838 -1.46 + 207.0918 C14H11N2+ 1 207.0917 0.78 + 214.0422 C13H9ClN+ 2 214.0418 1.63 + 219.0918 C15H11N2+ 1 219.0917 0.72 + 220.0997 C15H12N2+ 1 220.0995 0.94 + 221.1074 C15H13N2+ 1 221.1073 0.2 + 222.1151 C15H14N2+ 1 222.1151 -0.4 + 228.0574 C14H11ClN+ 1 228.0575 -0.12 + 239.037 C14H8ClN2+ 1 239.0371 -0.35 + 240.0439 C14H9ClN2+ 1 240.0449 -4.27 + 241.0523 C14H10ClN2+ 1 241.0527 -1.51 +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 51.0229 461002.6 19 + 53.0386 835611.1 35 + 58.0288 1966010 84 + 63.0229 539601.6 23 + 65.0386 2009171.2 85 + 66.0464 626650.4 26 + 75.023 405476.7 17 + 77.0386 569071.6 24 + 79.0542 409948.7 17 + 89.0385 7036685.5 300 + 90.0463 3522056.5 150 + 91.0542 17390888 743 + 95.0492 2594195.5 110 + 98.9995 1929728.1 82 + 104.0495 2978221.8 127 + 105.0335 456195.6 19 + 105.0446 750637.2 32 + 109.0649 423008.7 18 + 113.015 933930.4 39 + 114.0105 710083.2 30 + 116.0494 3436354 146 + 117.0573 7803388 333 + 118.0651 7947636.5 339 + 119.073 4496593 192 + 122.9995 861423.2 36 + 125.0153 9961536 425 + 126.0232 897947.2 38 + 129.0099 574706.3 24 + 131.06 604962.8 25 + 138.0106 2479858.5 105 + 139.006 600813.4 25 + 139.0183 1635407.4 69 + 140.0264 1306389.4 55 + 141.0342 368834.5 15 + 143.0604 6599629 282 + 144.0681 1674807.6 71 + 145.0755 309565.8 13 + 147.0678 737899.2 31 + 150.0105 1727467.2 73 + 151.0184 567304.8 24 + 152.026 639826.1 27 + 152.0617 702145.3 30 + 153.034 649832.3 27 + 154.0418 9019853 385 + 163.0056 3267833.5 139 + 164.0012 471923.9 20 + 164.0615 252634.5 10 + 165.0216 610140.1 26 + 165.0698 6992153 298 + 166.0779 1205167.8 51 + 167.013 611348.1 26 + 172.0628 566336.6 24 + 177.0215 1620227.5 69 + 178.0644 269217.8 11 + 178.0785 291308.4 12 + 179.073 596057.6 25 + 180.0211 323404 13 + 180.0806 3460884 147 + 191.0729 1070592.4 45 + 192.0807 5530716.5 236 + 193.0886 23379436 999 + 194.0965 2380346.5 101 + 199.0315 357876.6 15 + 204.0807 3479450.2 148 + 206.0835 7592461.5 324 + 207.0918 3077146.2 131 + 214.0422 554743.2 23 + 219.0918 347775.6 14 + 220.0997 475416.5 20 + 221.1074 2677177.2 114 + 222.1151 1956847 83 + 228.0574 505238.7 21 + 239.037 730814.9 31 + 240.0439 799858.8 34 + 241.0523 6877623 293 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262607.txt b/Eawag/MSBNK-Eawag-EQ00262607.txt new file mode 100644 index 0000000000..f73b03ec8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262607.txt @@ -0,0 +1,198 @@ +ACCESSION: MSBNK-Eawag-EQ00262607 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014u-7910000000-376abfc442dca8f38bbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.94 + 51.0229 C4H3+ 1 51.0229 0.07 + 53.0386 C4H5+ 1 53.0386 0.32 + 58.0288 C2H4NO+ 1 58.0287 0.8 + 63.0229 C5H3+ 1 63.0229 -0.54 + 65.0386 C5H5+ 1 65.0386 -0.36 + 66.0464 C5H6+ 1 66.0464 -0.51 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 74.0152 C6H2+ 1 74.0151 1.34 + 75.0229 C6H3+ 1 75.0229 0.23 + 77.0385 C6H5+ 1 77.0386 -1.19 + 79.0542 C6H7+ 1 79.0542 -0.86 + 89.0385 C7H5+ 1 89.0386 -0.36 + 90.0464 C7H6+ 1 90.0464 0.27 + 91.0542 C7H7+ 1 91.0542 -0.12 + 95.0491 C6H7O+ 1 95.0491 -0.09 + 98.9996 C5H4Cl+ 1 98.9996 -0.25 + 100.0182 C7H2N+ 1 100.0182 0.67 + 102.0339 C7H4N+ 1 102.0338 1.13 + 104.0494 C7H6N+ 1 104.0495 -0.55 + 105.0447 C6H5N2+ 1 105.0447 -0.46 + 110.9998 C6H4Cl+ 1 110.9996 1.64 + 112.0074 C6H5Cl+ 1 112.0074 -0.3 + 114.0105 C5H5ClN+ 2 114.0105 -0.04 + 114.0338 C8H4N+ 1 114.0338 -0.1 + 115.0416 C8H5N+ 1 115.0417 -0.05 + 116.0494 C8H6N+ 1 116.0495 -0.4 + 117.0573 C8H7N+ 1 117.0573 -0.36 + 118.0286 C7H4NO+ 1 118.0287 -1.14 + 118.0651 C8H8N+ 1 118.0651 -0.5 + 119.0729 C8H9N+ 1 119.073 -0.46 + 122.9996 C7H4Cl+ 1 122.9996 -0.4 + 124.0073 C7H5Cl+ 1 124.0074 -0.98 + 125.0153 C7H6Cl+ 1 125.0153 0.28 + 129.0102 C6H6ClO+ 1 129.0102 0.02 + 129.0446 C8H5N2+ 1 129.0447 -1.12 + 134.0602 C8H8NO+ 2 134.06 0.98 + 135.9953 C7H3ClN+ 1 135.9949 3.23 + 138.0106 C7H5ClN+ 2 138.0105 0.79 + 139.0057 C6H4ClN2+ 2 139.0058 -0.06 + 140.0261 C7H7ClN+ 2 140.0262 -0.16 + 142.0526 C9H6N2+ 1 142.0525 0.18 + 143.0604 C9H7N2+ 1 143.0604 0.3 + 152.0621 C12H8+ 1 152.0621 0.03 + 153.0697 C12H9+ 1 153.0699 -1.05 + 154.0055 C7H5ClNO+ 1 154.0054 0.68 + 163.0056 C8H4ClN2+ 2 163.0058 -0.83 + 164.0009 C10N2O+ 1 164.0005 2.65 + 164.0623 C13H8+ 1 164.0621 1.26 + 165.0698 C13H9+ 1 165.0699 -0.21 + 166.0649 C12H8N+ 1 166.0651 -1.55 + 166.0777 C13H10+ 1 166.0777 -0.19 + 167.0729 C12H9N+ 1 167.073 -0.07 + 169.0647 C12H9O+ 2 169.0648 -0.54 + 176.0622 C14H8+ 1 176.0621 1.08 + 177.0569 C13H7N+ 1 177.0573 -2.25 + 177.0703 C14H9+ 1 177.0699 2.56 + 178.0651 C13H8N+ 1 178.0651 -0.08 + 178.0782 C14H10+ 1 178.0777 2.73 + 179.0729 C13H9N+ 1 179.073 -0.23 + 180.0806 C13H10N+ 1 180.0808 -1.15 + 181.0162 C8H6ClN2O+ 1 181.0163 -0.6 + 190.0648 C14H8N+ 1 190.0651 -1.88 + 191.0731 C14H9N+ 1 191.073 0.94 + 192.0809 C14H10N+ 1 192.0808 0.88 + 193.0885 C14H11N+ 1 193.0886 -0.61 + 194.0966 C14H12N+ 1 194.0964 0.75 + 199.0309 C13H8Cl+ 1 199.0309 0.01 + 204.0813 C15H10N+ 1 204.0808 2.5 + 205.0759 C14H9N2+ 1 205.076 -0.53 + 206.0835 C14H10N2+ 1 206.0838 -1.68 + 211.063 C10H12ClN2O+ 1 211.0633 -1.31 + 213.0335 C16H5O+ 2 213.0335 0.11 + 239.0363 C14H8ClN2+ 1 239.0371 -2.97 + 240.0448 C14H9ClN2+ 1 240.0449 -0.33 + 241.0527 C14H10ClN2+ 1 241.0527 -0.12 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 50.0152 682603.7 25 + 51.0229 1596215.2 58 + 53.0386 1619851 59 + 58.0288 1189082.8 43 + 63.0229 3216127.5 118 + 65.0386 7415414.5 273 + 66.0464 1421763.6 52 + 72.9839 1251932.1 46 + 74.0152 303902.9 11 + 75.0229 2197996.2 81 + 77.0385 1612894.5 59 + 79.0542 424042.8 15 + 89.0385 27038932 999 + 90.0464 10842384 400 + 91.0542 18746948 692 + 95.0491 5119111.5 189 + 98.9996 6467286.5 238 + 100.0182 1457745.9 53 + 102.0339 450675.6 16 + 104.0494 4321829.5 159 + 105.0447 1461187.4 53 + 110.9998 362412.9 13 + 112.0074 810426.5 29 + 114.0105 517162.8 19 + 114.0338 552253.7 20 + 115.0416 621725 22 + 116.0494 4726518.5 174 + 117.0573 7603682 280 + 118.0286 725911.3 26 + 118.0651 8216771 303 + 119.0729 1993093.1 73 + 122.9996 2418394 89 + 124.0073 364506.8 13 + 125.0153 6474963 239 + 129.0102 1036863.4 38 + 129.0446 498495.5 18 + 134.0602 719422.4 26 + 135.9953 523282.7 19 + 138.0106 4020712.2 148 + 139.0057 1341835.9 49 + 140.0261 837780.1 30 + 142.0526 675589.1 24 + 143.0604 5476070 202 + 152.0621 3379404.5 124 + 153.0697 934607.1 34 + 154.0055 598144 22 + 163.0056 3788564 139 + 164.0009 3046199.8 112 + 164.0623 956944.8 35 + 165.0698 14657790 541 + 166.0649 424993.5 15 + 166.0777 582188.4 21 + 167.0729 870011.9 32 + 169.0647 1688916.8 62 + 176.0622 938410.5 34 + 177.0569 957326.8 35 + 177.0703 602607.8 22 + 178.0651 1319530.2 48 + 178.0782 323104.2 11 + 179.0729 4772771.5 176 + 180.0806 3728111.5 137 + 181.0162 670928.5 24 + 190.0648 1835567.6 67 + 191.0731 1844440 68 + 192.0809 3951409.2 145 + 193.0885 3917940 144 + 194.0966 688963.9 25 + 199.0309 419591.3 15 + 204.0813 2139362.2 79 + 205.0759 4204875 155 + 206.0835 5488499 202 + 211.063 743580.9 27 + 213.0335 821600.1 30 + 239.0363 920039.1 33 + 240.0448 1127593.8 41 + 241.0527 845346.1 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262608.txt b/Eawag/MSBNK-Eawag-EQ00262608.txt new file mode 100644 index 0000000000..2927b4bcce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262608.txt @@ -0,0 +1,198 @@ +ACCESSION: MSBNK-Eawag-EQ00262608 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ku-9700000000-1d5f6c5eb40831d60e7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.03 + 51.023 C4H3+ 1 51.0229 0.89 + 53.0021 C3HO+ 1 53.0022 -1.04 + 53.0386 C4H5+ 1 53.0386 0.18 + 58.0287 C2H4NO+ 1 58.0287 -0.52 + 62.0151 C5H2+ 1 62.0151 0.73 + 63.0229 C5H3+ 1 63.0229 -0.24 + 64.0307 C5H4+ 1 64.0308 -1.39 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0464 C5H6+ 1 66.0464 0.65 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 74.0152 C6H2+ 1 74.0151 1.45 + 75.0229 C6H3+ 1 75.0229 -0.28 + 76.0181 C5H2N+ 1 76.0182 -0.89 + 76.0307 C6H4+ 1 76.0308 -0.03 + 77.0386 C6H5+ 1 77.0386 -0.1 + 78.0338 C5H4N+ 1 78.0338 -0.46 + 78.0465 C6H6+ 1 78.0464 0.87 + 84.9839 C4H2Cl+ 1 84.984 -0.42 + 88.0182 C6H2N+ 1 88.0182 0.33 + 88.0307 C7H4+ 1 88.0308 -0.4 + 89.0386 C7H5+ 1 89.0386 -0.1 + 90.0464 C7H6+ 1 90.0464 0.35 + 91.0542 C7H7+ 1 91.0542 0.13 + 95.0491 C6H7O+ 1 95.0491 0.07 + 96.9839 C5H2Cl+ 1 96.984 -0.12 + 98.9996 C5H4Cl+ 1 98.9996 -0.02 + 100.0182 C7H2N+ 1 100.0182 -0.24 + 102.0339 C7H4N+ 1 102.0338 0.76 + 104.0494 C7H6N+ 1 104.0495 -0.47 + 105.0449 C6H5N2+ 1 105.0447 1.5 + 112.0076 C6H5Cl+ 1 112.0074 1.13 + 114.0339 C8H4N+ 1 114.0338 0.83 + 115.0418 C8H5N+ 1 115.0417 1.67 + 115.0543 C9H7+ 1 115.0542 0.78 + 116.0494 C8H6N+ 1 116.0495 -0.4 + 117.0573 C8H7N+ 1 117.0573 -0.03 + 118.0288 C7H4NO+ 2 118.0287 0.15 + 118.0651 C8H8N+ 1 118.0651 0.08 + 122.9996 C7H4Cl+ 1 122.9996 -0.4 + 125.0153 C7H6Cl+ 1 125.0153 0.04 + 129.0099 C6H6ClO+ 1 129.0102 -2.47 + 134.0599 C8H8NO+ 2 134.06 -0.72 + 135.995 C7H3ClN+ 2 135.9949 0.98 + 138.0104 C7H5ClN+ 2 138.0105 -0.65 + 139.0056 C6H4ClN2+ 2 139.0058 -1.26 + 139.0544 C11H7+ 1 139.0542 1.28 + 140.0498 C10H6N+ 1 140.0495 1.97 + 142.0524 C9H6N2+ 1 142.0525 -0.9 + 143.0603 C9H7N2+ 1 143.0604 -0.76 + 150.0464 C12H6+ 1 150.0464 -0.22 + 152.0621 C12H8+ 1 152.0621 0.33 + 153.0703 C12H9+ 1 153.0699 2.74 + 154.0055 C7H5ClNO+ 1 154.0054 0.78 + 163.0058 C8H4ClN2+ 2 163.0058 0.2 + 163.0542 C13H7+ 1 163.0542 -0.25 + 164.0009 C10N2O+ 1 164.0005 2.37 + 164.0619 C13H8+ 1 164.0621 -0.97 + 165.0699 C13H9+ 1 165.0699 -0.12 + 166.065 C12H8N+ 1 166.0651 -0.73 + 168.0566 C12H8O+ 2 168.057 -1.92 + 169.0647 C12H9O+ 2 169.0648 -0.45 + 176.0619 C14H8+ 1 176.0621 -1 + 177.0573 C13H7N+ 1 177.0573 -0.01 + 178.0651 C13H8N+ 1 178.0651 -0.34 + 179.0599 C12H7N2+ 1 179.0604 -2.6 + 179.0731 C13H9N+ 1 179.073 1.04 + 180.0808 C13H10N+ 1 180.0808 0.29 + 190.0653 C14H8N+ 1 190.0651 0.68 + 191.0734 C14H9N+ 1 191.073 2.46 + 192.0808 C14H10N+ 1 192.0808 0 + 193.089 C14H11N+ 1 193.0886 2.32 + 205.0759 C14H9N2+ 1 205.076 -0.53 + 206.0837 C14H10N2+ 1 206.0838 -0.94 + 211.0628 C10H12ClN2O+ 1 211.0633 -2.25 + 213.0334 C16H5O+ 2 213.0335 -0.39 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 50.0151 1421322.1 47 + 51.023 3354831.5 111 + 53.0021 387462.4 12 + 53.0386 1528442.9 50 + 58.0287 642730.9 21 + 62.0151 1222854.9 40 + 63.0229 8266005 273 + 64.0307 654128.6 21 + 65.0386 8784993 290 + 66.0464 627216.8 20 + 72.9839 3380457.5 111 + 74.0152 862530.3 28 + 75.0229 4472323.5 148 + 76.0181 373106.4 12 + 76.0307 371155.4 12 + 77.0386 1660563.9 54 + 78.0338 361366.7 11 + 78.0465 888791.2 29 + 84.9839 479098.1 15 + 88.0182 357352.9 11 + 88.0307 309124.7 10 + 89.0386 30187166 999 + 90.0464 7172122.5 237 + 91.0542 10021864 331 + 95.0491 4627009 153 + 96.9839 397068.2 13 + 98.9996 4526211.5 149 + 100.0182 4767263 157 + 102.0339 1241368.4 41 + 104.0494 2332199.5 77 + 105.0449 1336629.6 44 + 112.0076 596637 19 + 114.0339 564344.2 18 + 115.0418 422290.5 13 + 115.0543 1605617.8 53 + 116.0494 3742144.5 123 + 117.0573 4104986.8 135 + 118.0288 1150287.9 38 + 118.0651 3060550 101 + 122.9996 1562648.4 51 + 125.0153 1272227.5 42 + 129.0099 774455.8 25 + 134.0599 568753.1 18 + 135.995 644403.4 21 + 138.0104 1574635.5 52 + 139.0056 887319.9 29 + 139.0544 1801601.1 59 + 140.0498 486624.2 16 + 142.0524 609764.9 20 + 143.0603 1255458.9 41 + 150.0464 1376396.2 45 + 152.0621 5414085 179 + 153.0703 549062.8 18 + 154.0055 354244.8 11 + 163.0058 883898 29 + 163.0542 3094603.2 102 + 164.0009 1678025.9 55 + 164.0619 1600476.4 52 + 165.0699 10664831 352 + 166.065 329401.4 10 + 168.0566 1095771.9 36 + 169.0647 2983936.5 98 + 176.0619 1415833.6 46 + 177.0573 2002262.4 66 + 178.0651 4339319.5 143 + 179.0599 771843.2 25 + 179.0731 2682371.5 88 + 180.0808 721812 23 + 190.0653 1472335 48 + 191.0734 1139409.4 37 + 192.0808 524476.2 17 + 193.089 347670.3 11 + 205.0759 2954391.8 97 + 206.0837 559947.5 18 + 211.0628 489181.1 16 + 213.0334 458334.6 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00262609.txt b/Eawag/MSBNK-Eawag-EQ00262609.txt new file mode 100644 index 0000000000..ea47deaa46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00262609.txt @@ -0,0 +1,166 @@ +ACCESSION: MSBNK-Eawag-EQ00262609 +RECORD_TITLE: Diazepam; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2626 +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.0716407 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.885 min +MS$FOCUSED_ION: BASE_PEAK 285.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 504649844.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01p9-9500000000-bc0525a6569622f81bac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.0229 C4H3+ 1 51.0229 0 + 53.0022 C3HO+ 1 53.0022 -0.68 + 53.0386 C4H5+ 1 53.0386 0.25 + 58.0287 C2H4NO+ 1 58.0287 -0.65 + 62.0151 C5H2+ 1 62.0151 -0.44 + 63.0229 C5H3+ 1 63.0229 -0.42 + 64.0308 C5H4+ 1 64.0308 0.87 + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0463 C5H6+ 1 66.0464 -1.2 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.015 C6H2+ 1 74.0151 -0.72 + 75.0229 C6H3+ 1 75.0229 -0.89 + 76.0182 C5H2N+ 1 76.0182 -0.19 + 76.0307 C6H4+ 1 76.0308 -0.83 + 77.0386 C6H5+ 1 77.0386 0.49 + 78.0464 C6H6+ 1 78.0464 -0.3 + 84.9839 C4H2Cl+ 1 84.984 -0.24 + 88.0183 C6H2N+ 1 88.0182 1.54 + 88.0308 C7H4+ 1 88.0308 0.21 + 89.0385 C7H5+ 1 89.0386 -0.36 + 90.0464 C7H6+ 1 90.0464 0.44 + 91.0542 C7H7+ 1 91.0542 -0.12 + 95.0492 C6H7O+ 2 95.0491 0.15 + 96.984 C5H2Cl+ 1 96.984 0.35 + 98.9997 C5H4Cl+ 1 98.9996 0.82 + 100.0181 C7H2N+ 1 100.0182 -0.4 + 104.0495 C7H6N+ 1 104.0495 -0.03 + 105.0447 C6H5N2+ 1 105.0447 -0.46 + 115.0542 C9H7+ 1 115.0542 -0.54 + 116.0495 C8H6N+ 1 116.0495 -0.07 + 117.0573 C8H7N+ 1 117.0573 -0.23 + 118.0287 C7H4NO+ 2 118.0287 -0.04 + 118.0655 C8H8N+ 1 118.0651 3.05 + 122.9997 C7H4Cl+ 1 122.9996 1.02 + 129.0101 C6H6ClO+ 1 129.0102 -0.81 + 138.0105 C7H5ClN+ 2 138.0105 0.12 + 139.006 C6H4ClN2+ 2 139.0058 1.48 + 139.0542 C11H7+ 1 139.0542 -0.48 + 140.0496 C10H6N+ 1 140.0495 1.2 + 142.0526 C9H6N2+ 1 142.0525 0.61 + 150.0465 C12H6+ 1 150.0464 0.59 + 151.0546 C12H7+ 1 151.0542 2.53 + 152.062 C12H8+ 1 152.0621 -0.48 + 153.0576 C11H7N+ 1 153.0573 1.66 + 163.0541 C13H7+ 1 163.0542 -0.9 + 164.0013 C10N2O+ 1 164.0005 4.6 + 164.0492 C12H6N+ 1 164.0495 -1.7 + 164.062 C13H8+ 1 164.0621 -0.23 + 165.0699 C13H9+ 1 165.0699 0.07 + 168.0567 C12H8O+ 2 168.057 -1.56 + 169.0647 C12H9O+ 2 169.0648 -0.72 + 176.0617 C14H8+ 1 176.0621 -2.04 + 177.0573 C13H7N+ 1 177.0573 0.08 + 178.0649 C13H8N+ 1 178.0651 -1.54 + 179.0599 C12H7N2+ 1 179.0604 -2.52 + 179.0738 C13H9N+ 1 179.073 4.62 + 190.0654 C14H8N+ 1 190.0651 1.49 + 191.0727 C14H9N+ 1 191.073 -1.14 + 205.0763 C14H9N2+ 1 205.076 1.19 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 50.0151 3538235.2 140 + 51.0229 5422162 215 + 53.0022 464249 18 + 53.0386 1270435.9 50 + 58.0287 316287 12 + 62.0151 2776208.2 110 + 63.0229 12708573 505 + 64.0308 912526 36 + 65.0386 6651341 264 + 66.0463 538781.3 21 + 72.984 4309972 171 + 74.015 3191758 126 + 75.0229 6526041 259 + 76.0182 927523.8 36 + 76.0307 616838.2 24 + 77.0386 1664894.5 66 + 78.0464 435793.8 17 + 84.9839 509858.2 20 + 88.0183 374958.7 14 + 88.0308 653515.1 25 + 89.0385 25132316 999 + 90.0464 3017698 119 + 91.0542 5536051.5 220 + 95.0492 3935516.5 156 + 96.984 460798.9 18 + 98.9997 2000645.5 79 + 100.0181 5916686.5 235 + 104.0495 947032.1 37 + 105.0447 1042166.4 41 + 115.0542 3102770.8 123 + 116.0495 1814486.9 72 + 117.0573 1618038.9 64 + 118.0287 684472.2 27 + 118.0655 770422.1 30 + 122.9997 561964.1 22 + 129.0101 346484.2 13 + 138.0105 469416 18 + 139.006 676777.2 26 + 139.0542 2488517.8 98 + 140.0496 726472.9 28 + 142.0526 391576.5 15 + 150.0465 3468833.5 137 + 151.0546 440362.1 17 + 152.062 4148883.2 164 + 153.0576 618527 24 + 163.0541 4811746 191 + 164.0013 513602 20 + 164.0492 629457.7 25 + 164.062 1387446 55 + 165.0699 3424099.2 136 + 168.0567 717243.1 28 + 169.0647 4201032.5 166 + 176.0617 896495.2 35 + 177.0573 2893883.5 115 + 178.0649 3195903.8 127 + 179.0599 861994.3 34 + 179.0738 526581.1 20 + 190.0654 991257.1 39 + 191.0727 395172.1 15 + 205.0763 705091.2 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270901.txt b/Eawag/MSBNK-Eawag-EQ00270901.txt new file mode 100644 index 0000000000..f944f5cf75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270901.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00270901 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0390000000-52deae96f33a4bdefcc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.87 + 84.0557 C3H6N3+ 1 84.0556 0.68 + 99.0555 C4H7N2O+ 2 99.0553 2.23 + 126.0107 C6H5ClN+ 1 126.0105 1.84 + 128.0262 C6H7ClN+ 2 128.0262 0.55 + 174.09 C9H10N4+ 1 174.09 0.09 + 175.0979 C9H11N4+ 1 175.0978 0.19 + 209.0589 C9H10ClN4+ 1 209.0589 0.44 + 210.0668 C9H11ClN4+ 1 210.0667 0.46 + 212.0586 C9H11ClN3O+ 1 212.0585 0.39 + 256.0596 C9H11ClN5O2+ 1 256.0596 -0.06 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0495 756070.1 28 + 84.0557 6220691.5 236 + 99.0555 448152.7 17 + 126.0107 285071.8 10 + 128.0262 2194225.5 83 + 174.09 2826734.2 107 + 175.0979 19240450 730 + 209.0589 26302666 999 + 210.0668 12855349 488 + 212.0586 10818450 410 + 256.0596 22221322 843 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270902.txt b/Eawag/MSBNK-Eawag-EQ00270902.txt new file mode 100644 index 0000000000..92a9cc0446 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270902.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00270902 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-2890000000-31d4d79e2730a75ab91e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.46 + 84.0557 C3H6N3+ 1 84.0556 0.58 + 97.0636 C4H7N3+ 1 97.0634 1.34 + 99.0553 C4H7N2O+ 2 99.0553 0.38 + 126.0105 C6H5ClN+ 2 126.0105 0.15 + 128.0262 C6H7ClN+ 2 128.0262 0.31 + 151.0184 C8H6ClN+ 1 151.0183 0.78 + 173.0819 C9H9N4+ 1 173.0822 -1.86 + 174.09 C9H10N4+ 1 174.09 0.18 + 175.0978 C9H11N4+ 1 175.0978 0.11 + 209.0589 C9H10ClN4+ 1 209.0589 0.29 + 210.0667 C9H11ClN4+ 1 210.0667 0.24 + 212.0585 C9H11ClN3O+ 1 212.0585 -0.05 + 256.0597 C9H11ClN5O2+ 1 256.0596 0.3 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 56.0495 2012651.1 50 + 84.0557 11566485 291 + 97.0636 621036.7 15 + 99.0553 1649885.8 41 + 126.0105 959076.5 24 + 128.0262 5906617 149 + 151.0184 873032.6 22 + 173.0819 524488.4 13 + 174.09 4577598.5 115 + 175.0978 36041864 909 + 209.0589 39598604 999 + 210.0667 5753585.5 145 + 212.0585 7204851 181 + 256.0597 2339621.2 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270903.txt b/Eawag/MSBNK-Eawag-EQ00270903.txt new file mode 100644 index 0000000000..7546f4e4d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270903.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00270903 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-2960000000-947d9882ecb1a9eacf61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.8 + 84.0557 C3H6N3+ 1 84.0556 0.86 + 97.0634 C4H7N3+ 1 97.0634 -0.32 + 98.0713 C4H8N3+ 1 98.0713 0.12 + 99.0553 C4H7N2O+ 2 99.0553 0.23 + 126.0107 C6H5ClN+ 1 126.0105 1.18 + 128.0263 C6H7ClN+ 2 128.0262 0.78 + 146.0714 C8H8N3+ 1 146.0713 0.91 + 151.0182 C8H6ClN+ 1 151.0183 -0.84 + 167.0373 C8H8ClN2+ 1 167.0371 1.27 + 173.0823 C9H9N4+ 1 173.0822 0.69 + 174.0901 C9H10N4+ 1 174.09 0.79 + 175.0979 C9H11N4+ 1 175.0978 0.45 + 209.059 C9H10ClN4+ 1 209.0589 0.66 + 210.0668 C9H11ClN4+ 1 210.0667 0.68 + 212.0587 C9H11ClN3O+ 1 212.0585 0.67 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 1435651.9 38 + 84.0557 9897416 267 + 97.0634 550523.2 14 + 98.0713 586734.5 15 + 99.0553 1785831 48 + 126.0107 2133240 57 + 128.0263 6215692.5 168 + 146.0714 585483.6 15 + 151.0182 731852.2 19 + 167.0373 590927.6 15 + 173.0823 1064436.1 28 + 174.0901 4144532.8 112 + 175.0979 36925592 999 + 209.059 34334024 928 + 210.0668 1145300.6 30 + 212.0587 1125933.1 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270904.txt b/Eawag/MSBNK-Eawag-EQ00270904.txt new file mode 100644 index 0000000000..f9eff61ba8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270904.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ00270904 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-1940000000-c1f9345e470bf4a7e3d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.94 + 71.0605 C3H7N2+ 1 71.0604 1.17 + 84.0557 C3H6N3+ 1 84.0556 1.13 + 92.0494 C6H6N+ 1 92.0495 -0.38 + 97.0635 C4H7N3+ 1 97.0634 0.86 + 98.0714 C4H8N3+ 1 98.0713 0.98 + 99.0553 C4H7N2O+ 1 99.0553 -0.16 + 107.0605 C6H7N2+ 1 107.0604 1.29 + 119.0604 C7H7N2+ 1 119.0604 -0.05 + 126.0106 C6H5ClN+ 2 126.0105 1.12 + 127.0184 C6H6ClN+ 2 127.0183 0.65 + 128.0263 C6H7ClN+ 2 128.0262 1.02 + 133.0761 C8H9N2+ 1 133.076 0.82 + 134.0714 C7H8N3+ 1 134.0713 0.96 + 141.0216 C6H6ClN2+ 2 141.0214 1.28 + 146.059 C7H6N4+ 1 146.0587 2.28 + 146.0714 C8H8N3+ 1 146.0713 1.01 + 147.0667 C7H7N4+ 1 147.0665 1.36 + 148.0868 C8H10N3+ 1 148.0869 -0.5 + 158.0712 C9H8N3+ 1 158.0713 -0.28 + 159.0665 C8H7N4+ 1 159.0665 -0.15 + 159.0792 C9H9N3+ 1 159.0791 0.79 + 167.0376 C8H8ClN2+ 1 167.0371 3.01 + 173.0822 C9H9N4+ 1 173.0822 0.34 + 174.0901 C9H10N4+ 1 174.09 0.53 + 175.0979 C9H11N4+ 1 175.0978 0.54 + 181.0277 C7H6ClN4+ 1 181.0276 0.81 + 194.0484 C9H9ClN3+ 1 194.048 2.31 + 209.059 C9H10ClN4+ 1 209.0589 0.81 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 56.0495 1489695.8 52 + 71.0605 543846.1 19 + 84.0557 7627228 270 + 92.0494 415354.1 14 + 97.0635 337414.1 11 + 98.0714 483397.2 17 + 99.0553 1034727.5 36 + 107.0605 417126.6 14 + 119.0604 397888 14 + 126.0106 2671989 94 + 127.0184 288941.2 10 + 128.0263 4345141.5 153 + 133.0761 852443 30 + 134.0714 635556.7 22 + 141.0216 699873.6 24 + 146.059 515397.8 18 + 146.0714 1885177.9 66 + 147.0667 1840369.5 65 + 148.0868 834170.8 29 + 158.0712 1083953.6 38 + 159.0665 297331 10 + 159.0792 934364.8 33 + 167.0376 952926.1 33 + 173.0822 2542680 90 + 174.0901 3476225.8 123 + 175.0979 28204094 999 + 181.0277 666791.9 23 + 194.0484 333735.1 11 + 209.059 26684932 945 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270905.txt b/Eawag/MSBNK-Eawag-EQ00270905.txt new file mode 100644 index 0000000000..4ecb559326 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270905.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-Eawag-EQ00270905 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-1920000000-7258787fb9df7d50198c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.94 + 57.0448 C2H5N2+ 1 57.0447 0.6 + 65.0385 C5H5+ 1 65.0386 -0.48 + 69.0448 C3H5N2+ 1 69.0447 0.7 + 71.0603 C3H7N2+ 1 71.0604 -0.76 + 80.0495 C5H6N+ 1 80.0495 0.04 + 84.0557 C3H6N3+ 1 84.0556 1.04 + 90.0338 C6H4N+ 1 90.0338 0.05 + 92.0494 C6H6N+ 1 92.0495 -0.88 + 93.0574 C6H7N+ 1 93.0573 0.9 + 96.0444 C5H6NO+ 2 96.0444 0.14 + 98.0713 C4H8N3+ 1 98.0713 0.36 + 98.9997 C5H4Cl+ 1 98.9996 0.98 + 99.0554 C4H7N2O+ 2 99.0553 0.69 + 105.0448 C6H5N2+ 1 105.0447 0.26 + 106.0652 C7H8N+ 1 106.0651 0.86 + 107.0604 C6H7N2+ 1 107.0604 0.58 + 108.0682 C6H8N2+ 1 108.0682 0.2 + 110.0603 C6H8NO+ 2 110.06 2.64 + 113.0027 C5H4ClN+ 2 113.0027 0.04 + 114.0109 C5H5ClN+ 1 114.0105 3.37 + 118.0527 C7H6N2+ 1 118.0525 1.46 + 119.048 C6H5N3+ 1 119.0478 1.32 + 119.0605 C7H7N2+ 1 119.0604 0.91 + 120.0557 C6H6N3+ 1 120.0556 1.03 + 122.0713 C6H8N3+ 1 122.0713 0.28 + 126.0106 C6H5ClN+ 2 126.0105 0.39 + 127.0183 C6H6ClN+ 2 127.0183 -0.19 + 128.0262 C6H7ClN+ 2 128.0262 0.19 + 131.0605 C8H7N2+ 1 131.0604 1.14 + 132.0558 C7H6N3+ 1 132.0556 1.17 + 132.0682 C8H8N2+ 1 132.0682 -0.35 + 133.0635 C7H7N3+ 1 133.0634 0.61 + 133.076 C8H9N2+ 1 133.076 -0.45 + 134.0713 C7H8N3+ 1 134.0713 0.17 + 135.079 C7H9N3+ 1 135.0791 -0.94 + 139.0058 C6H4ClN2+ 2 139.0058 0.6 + 140.0263 C7H7ClN+ 1 140.0262 1.14 + 141.0216 C6H6ClN2+ 2 141.0214 1.07 + 144.0212 C6H7ClNO+ 2 144.0211 1.05 + 146.059 C7H6N4+ 1 146.0587 1.97 + 146.0713 C8H8N3+ 1 146.0713 0.49 + 147.0666 C7H7N4+ 1 147.0665 0.53 + 148.0868 C8H10N3+ 1 148.0869 -1.12 + 157.0636 C9H7N3+ 1 157.0634 1.06 + 158.0713 C9H8N3+ 1 158.0713 0.01 + 159.0667 C8H7N4+ 1 159.0665 1 + 159.079 C9H9N3+ 1 159.0791 -0.36 + 166.0166 C7H5ClN3+ 1 166.0167 -0.47 + 167.0369 C8H8ClN2+ 1 167.0371 -0.74 + 173.0823 C9H9N4+ 1 173.0822 0.69 + 174.09 C9H10N4+ 1 174.09 0 + 175.0979 C9H11N4+ 1 175.0978 0.37 + 180.0192 C7H5ClN4+ 1 180.0197 -3.01 + 180.0327 C8H7ClN3+ 1 180.0323 2.14 + 181.0275 C7H6ClN4+ 1 181.0276 -0.28 + 191.0931 C9H11N4O+ 1 191.0927 1.68 + 194.0484 C9H9ClN3+ 1 194.048 2.47 + 207.0431 C9H8ClN4+ 1 207.0432 -0.63 + 208.0512 C9H9ClN4+ 1 208.051 1.01 + 209.059 C9H10ClN4+ 1 209.0589 0.73 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 56.0495 1274813.9 74 + 57.0448 444956.8 25 + 65.0385 353088.5 20 + 69.0448 259167.5 15 + 71.0603 347212.6 20 + 80.0495 459832.4 26 + 84.0557 5472329 318 + 90.0338 538028.3 31 + 92.0494 623914.1 36 + 93.0574 452687.8 26 + 96.0444 256054 14 + 98.0713 290627.9 16 + 98.9997 481297.4 28 + 99.0554 657724 38 + 105.0448 967014.6 56 + 106.0652 1088920 63 + 107.0604 980975.1 57 + 108.0682 281036.4 16 + 110.0603 242648.3 14 + 113.0027 344096.9 20 + 114.0109 263022.4 15 + 118.0527 274261.5 15 + 119.048 388838.5 22 + 119.0605 1124808.8 65 + 120.0557 672346.5 39 + 122.0713 187764.3 10 + 126.0106 2238168.2 130 + 127.0183 541754.1 31 + 128.0262 2182110 127 + 131.0605 845812.3 49 + 132.0558 538596.4 31 + 132.0682 295680.5 17 + 133.0635 2020860.1 117 + 133.076 1249722.1 72 + 134.0713 1284578.9 74 + 135.079 216601.2 12 + 139.0058 215560.2 12 + 140.0263 251647 14 + 141.0216 1444033.8 84 + 144.0212 247089 14 + 146.059 615110 35 + 146.0713 2728961 158 + 147.0666 3707018.2 215 + 148.0868 1389500.2 80 + 157.0636 340879.4 19 + 158.0713 1843802.1 107 + 159.0667 301244.3 17 + 159.079 2077139.6 120 + 166.0166 515896.3 30 + 167.0369 813766.4 47 + 173.0823 3922381 228 + 174.09 2934218.5 170 + 175.0979 13228439 770 + 180.0192 181478.8 10 + 180.0327 334545.1 19 + 181.0275 1032663.4 60 + 191.0931 980280.8 57 + 194.0484 380082.2 22 + 207.0431 236339.6 13 + 208.0512 974975.9 56 + 209.059 17150094 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270906.txt b/Eawag/MSBNK-Eawag-EQ00270906.txt new file mode 100644 index 0000000000..aeed430df0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270906.txt @@ -0,0 +1,212 @@ +ACCESSION: MSBNK-Eawag-EQ00270906 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-2910000000-f466495e1bf5c55b4605 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0388 C4H5+ 1 53.0386 3.77 + 54.0339 C3H4N+ 1 54.0338 1.28 + 56.0495 C3H6N+ 1 56.0495 0.32 + 57.0448 C2H5N2+ 1 57.0447 0.74 + 63.023 C5H3+ 1 63.0229 1.58 + 65.0386 C5H5+ 1 65.0386 -0.36 + 69.0447 C3H5N2+ 1 69.0447 0.15 + 70.029 C3H4NO+ 2 70.0287 3.03 + 72.9841 C3H2Cl+ 1 72.984 1.55 + 78.0339 C5H4N+ 1 78.0338 1.59 + 79.0543 C6H7+ 1 79.0542 0.78 + 80.0494 C5H6N+ 1 80.0495 -1.11 + 84.0557 C3H6N3+ 1 84.0556 0.68 + 90.0339 C6H4N+ 1 90.0338 0.89 + 91.0417 C6H5N+ 1 91.0417 0.16 + 92.037 C5H4N2+ 1 92.0369 0.65 + 92.0495 C6H6N+ 1 92.0495 0.12 + 93.0448 C5H5N2+ 1 93.0447 0.68 + 93.0573 C6H7N+ 1 93.0573 0.08 + 95.0604 C5H7N2+ 1 95.0604 0.76 + 96.0445 C5H6NO+ 2 96.0444 0.86 + 98.0713 C4H8N3+ 1 98.0713 -0.03 + 98.9996 C5H4Cl+ 1 98.9996 0.44 + 99.0555 C4H7N2O+ 2 99.0553 1.69 + 104.0496 C7H6N+ 1 104.0495 1.29 + 105.0448 C6H5N2+ 1 105.0447 0.85 + 106.0651 C7H8N+ 1 106.0651 0.22 + 107.0605 C6H7N2+ 1 107.0604 1.08 + 108.0679 C6H8N2+ 1 108.0682 -2.48 + 109.0523 C6H7NO+ 2 109.0522 0.58 + 109.0636 C5H7N3+ 1 109.0634 1.19 + 110.06 C6H8NO+ 2 110.06 -0.34 + 113.0026 C5H4ClN+ 2 113.0027 -0.9 + 114.0106 C5H5ClN+ 1 114.0105 1.1 + 117.0446 C7H5N2+ 1 117.0447 -1.18 + 117.0576 C8H7N+ 1 117.0573 2.97 + 118.0401 C6H4N3+ 1 118.04 0.71 + 118.0528 C7H6N2+ 1 118.0525 1.72 + 119.048 C6H5N3+ 1 119.0478 2.09 + 119.0605 C7H7N2+ 1 119.0604 1.36 + 120.0557 C6H6N3+ 1 120.0556 0.52 + 121.0397 C6H5N2O+ 2 121.0396 0.1 + 121.0632 C6H7N3+ 1 121.0634 -2.46 + 123.0553 C6H7N2O+ 2 123.0553 0.36 + 126.0106 C6H5ClN+ 2 126.0105 0.75 + 127.0184 C6H6ClN+ 2 127.0183 0.47 + 128.0261 C6H7ClN+ 2 128.0262 -0.05 + 130.0404 C7H4N3+ 1 130.04 3.5 + 131.0605 C8H7N2+ 1 131.0604 0.68 + 132.056 C7H6N3+ 1 132.0556 3.02 + 132.0677 C8H8N2+ 1 132.0682 -3.93 + 133.0636 C7H7N3+ 1 133.0634 1.18 + 133.076 C8H9N2+ 1 133.076 -0.33 + 134.0711 C7H8N3+ 1 134.0713 -1.09 + 135.0555 C7H7N2O+ 2 135.0553 1.58 + 135.0792 C7H9N3+ 1 135.0791 0.98 + 139.0063 C6H4ClN2+ 1 139.0058 3.9 + 140.0263 C7H7ClN+ 1 140.0262 1.03 + 141.0214 C6H6ClN2+ 2 141.0214 -0.12 + 144.0209 C6H7ClNO+ 2 144.0211 -1.5 + 145.0511 C7H5N4+ 1 145.0509 1.85 + 146.0589 C7H6N4+ 1 146.0587 1.34 + 146.0711 C8H8N3+ 1 146.0713 -1.18 + 147.0666 C7H7N4+ 1 147.0665 0.73 + 148.0867 C8H10N3+ 1 148.0869 -1.33 + 154.0168 C6H5ClN3+ 2 154.0167 1.06 + 157.0633 C9H7N3+ 1 157.0634 -0.69 + 158.0587 C8H6N4+ 1 158.0587 -0.07 + 158.0713 C9H8N3+ 1 158.0713 0.1 + 159.067 C8H7N4+ 1 159.0665 3.11 + 159.0791 C9H9N3+ 1 159.0791 -0.17 + 166.0166 C7H5ClN3+ 1 166.0167 -0.28 + 167.0373 C8H8ClN2+ 1 167.0371 1.73 + 173.0822 C9H9N4+ 1 173.0822 0.43 + 174.09 C9H10N4+ 1 174.09 0.18 + 175.0979 C9H11N4+ 1 175.0978 0.28 + 180.0194 C7H5ClN4+ 1 180.0197 -1.57 + 180.0324 C8H7ClN3+ 1 180.0323 0.53 + 181.0276 C7H6ClN4+ 1 181.0276 0.05 + 191.0927 C9H11N4O+ 1 191.0927 -0.32 + 194.0485 C9H9ClN3+ 1 194.048 2.86 + 208.051 C9H9ClN4+ 1 208.051 -0.09 + 209.0589 C9H10ClN4+ 1 209.0589 0.37 +PK$NUM_PEAK: 83 +PK$PEAK: m/z int. rel.int. + 53.0388 100261.9 11 + 54.0339 212163 23 + 56.0495 1303138.8 143 + 57.0448 536709.2 58 + 63.023 252414.2 27 + 65.0386 776913.9 85 + 69.0447 707156.1 77 + 70.029 120369.7 13 + 72.9841 294789.5 32 + 78.0339 352467.9 38 + 79.0543 277559 30 + 80.0494 1041634.1 114 + 84.0557 4620174 507 + 90.0339 1138472.9 124 + 91.0417 305353.4 33 + 92.037 212771.6 23 + 92.0495 941945.5 103 + 93.0448 281621.1 30 + 93.0573 616573.5 67 + 95.0604 225156.2 24 + 96.0445 874981.9 96 + 98.0713 168219 18 + 98.9996 827034.9 90 + 99.0555 350674.3 38 + 104.0496 728082.8 79 + 105.0448 2680493 294 + 106.0651 1691050.6 185 + 107.0605 1516853 166 + 108.0679 455197.8 49 + 109.0523 174409.4 19 + 109.0636 337847.7 37 + 110.06 298615.6 32 + 113.0026 422845.3 46 + 114.0106 475898.3 52 + 117.0446 220562.5 24 + 117.0576 170489.4 18 + 118.0401 144383.1 15 + 118.0528 863852 94 + 119.048 603294.8 66 + 119.0605 1739189.4 190 + 120.0557 1818159.6 199 + 121.0397 257048 28 + 121.0632 221070 24 + 123.0553 454547 49 + 126.0106 1684777.8 184 + 127.0184 913046.4 100 + 128.0261 933427.2 102 + 130.0404 184444.9 20 + 131.0605 1637904.6 179 + 132.056 794918.6 87 + 132.0677 664037.8 72 + 133.0636 2410113.2 264 + 133.076 1159317.6 127 + 134.0711 1367448.6 150 + 135.0555 381876.8 41 + 135.0792 544142.7 59 + 139.0063 469892.6 51 + 140.0263 290626.1 31 + 141.0214 1535961.8 168 + 144.0209 302462.7 33 + 145.0511 488727.1 53 + 146.0589 367444.8 40 + 146.0711 2718656.8 298 + 147.0666 3796634.5 416 + 148.0867 1667491.5 183 + 154.0168 140189.4 15 + 157.0633 677917.7 74 + 158.0587 184746.9 20 + 158.0713 1882708.8 206 + 159.067 280276.5 30 + 159.0791 3529723.2 387 + 166.0166 964991.1 105 + 167.0373 698028.5 76 + 173.0822 5791844 635 + 174.09 2406441.8 264 + 175.0979 4211420 462 + 180.0194 903459 99 + 180.0324 158581.8 17 + 181.0276 898015.7 98 + 191.0927 761997.3 83 + 194.0485 263809.6 28 + 208.051 1330676.1 146 + 209.0589 9099760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270907.txt b/Eawag/MSBNK-Eawag-EQ00270907.txt new file mode 100644 index 0000000000..b0243e5677 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270907.txt @@ -0,0 +1,234 @@ +ACCESSION: MSBNK-Eawag-EQ00270907 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min +MS$FOCUSED_ION: BASE_PEAK 256.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06gj-5900000000-3eb7b5c6f2cf10eda28f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.023 C4H3+ 1 51.0229 0.89 + 53.0386 C4H5+ 1 53.0386 0.03 + 54.0338 C3H4N+ 1 54.0338 -0.55 + 56.0495 C3H6N+ 1 56.0495 0.73 + 57.0448 C2H5N2+ 1 57.0447 1.2 + 61.9793 CHClN+ 1 61.9792 1 + 63.0229 C5H3+ 1 63.0229 -0.54 + 64.0182 C4H2N+ 1 64.0182 0.32 + 64.0308 C5H4+ 1 64.0308 0.87 + 65.0386 C5H5+ 1 65.0386 0.1 + 66.0339 C4H4N+ 1 66.0338 1.27 + 67.0416 C4H5N+ 1 67.0417 -0.27 + 68.0495 C4H6N+ 1 68.0495 0.04 + 69.0448 C3H5N2+ 1 69.0447 1.25 + 71.0603 C3H7N2+ 1 71.0604 -1.3 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 76.0182 C5H2N+ 1 76.0182 0.11 + 77.0259 C5H3N+ 1 77.026 -1.16 + 78.0338 C5H4N+ 1 78.0338 -0.17 + 79.0416 C5H5N+ 1 79.0417 -0.34 + 79.0541 C6H7+ 1 79.0542 -1.92 + 80.0494 C5H6N+ 1 80.0495 -0.34 + 81.0574 C5H7N+ 1 81.0573 1.07 + 82.0286 C4H4NO+ 1 82.0287 -1.31 + 84.0557 C3H6N3+ 1 84.0556 0.95 + 90.0339 C6H4N+ 1 90.0338 0.39 + 91.0417 C6H5N+ 1 91.0417 1 + 92.0369 C5H4N2+ 1 92.0369 0.31 + 92.0495 C6H6N+ 1 92.0495 0.45 + 93.0447 C5H5N2+ 1 93.0447 0.27 + 93.0572 C6H7N+ 1 93.0573 -1.07 + 95.0491 C6H7O+ 1 95.0491 -0.34 + 95.0602 C5H7N2+ 1 95.0604 -1.89 + 96.0444 C5H6NO+ 1 96.0444 -0.26 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 103.0293 C6H3N2+ 1 103.0291 1.94 + 104.0494 C7H6N+ 1 104.0495 -0.4 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 106.0528 C6H6N2+ 1 106.0525 1.9 + 106.065 C7H8N+ 1 106.0651 -0.86 + 107.0604 C6H7N2+ 1 107.0604 0.51 + 108.0682 C6H8N2+ 1 108.0682 0.06 + 109.0523 C6H7NO+ 2 109.0522 0.79 + 109.0634 C5H7N3+ 1 109.0634 -0.63 + 113.0026 C5H4ClN+ 2 113.0027 -0.7 + 116.037 C7H4N2+ 1 116.0369 0.81 + 117.0449 C7H5N2+ 1 117.0447 1.88 + 117.0572 C8H7N+ 1 117.0573 -0.55 + 118.0401 C6H4N3+ 1 118.04 0.97 + 118.0526 C7H6N2+ 1 118.0525 0.36 + 119.0476 C6H5N3+ 1 119.0478 -1.31 + 119.0605 C7H7N2+ 1 119.0604 1.36 + 120.0557 C6H6N3+ 1 120.0556 0.71 + 121.0397 C6H5N2O+ 2 121.0396 0.73 + 121.0637 C6H7N3+ 1 121.0634 1.95 + 122.0713 C6H8N3+ 1 122.0713 0.28 + 123.0552 C6H7N2O+ 2 123.0553 -0.51 + 125.998 C5H3ClN2+ 2 125.9979 0.47 + 126.0105 C6H5ClN+ 2 126.0105 0.09 + 127.0184 C6H6ClN+ 2 127.0183 0.83 + 128.0263 C6H7ClN+ 1 128.0262 1.38 + 130.0054 C5H5ClNO+ 2 130.0054 -0.18 + 130.0402 C7H4N3+ 1 130.04 1.62 + 131.0479 C7H5N3+ 1 131.0478 1.05 + 131.0604 C8H7N2+ 1 131.0604 0.09 + 133.0635 C7H7N3+ 1 133.0634 0.15 + 133.0756 C8H9N2+ 1 133.076 -2.97 + 135.055 C7H7N2O+ 1 135.0553 -2.48 + 135.0787 C7H9N3+ 1 135.0791 -3.32 + 139.0058 C6H4ClN2+ 2 139.0058 0.38 + 141.0213 C6H6ClN2+ 2 141.0214 -0.45 + 144.9926 C5H4ClNO2+ 1 144.9925 0.38 + 146.0712 C8H8N3+ 1 146.0713 -0.56 + 147.0556 C5H10ClN3+ 2 147.0558 -0.9 + 147.0666 C7H7N4+ 1 147.0665 0.63 + 148.0869 C8H10N3+ 1 148.0869 -0.3 + 153.0088 C6H4ClN3+ 2 153.0088 -0.05 + 154.0166 C6H5ClN3+ 2 154.0167 -0.43 + 156.0554 C9H6N3+ 1 156.0556 -1.21 + 157.0636 C9H7N3+ 1 157.0634 1.15 + 158.0713 C9H8N3+ 1 158.0713 0.1 + 159.0665 C8H7N4+ 1 159.0665 -0.05 + 159.079 C9H9N3+ 1 159.0791 -0.93 + 163.0619 C4H10ClN5+ 2 163.0619 -0.2 + 166.0167 C7H5ClN3+ 1 166.0167 0.08 + 173.0823 C9H9N4+ 1 173.0822 0.69 + 174.0901 C9H10N4+ 1 174.09 0.53 + 175.0978 C9H11N4+ 1 175.0978 -0.07 + 180.0195 C7H5ClN4+ 1 180.0197 -1.23 + 181.0276 C7H6ClN4+ 1 181.0276 0.22 + 207.0433 C9H8ClN4+ 1 207.0432 0.62 + 208.0512 C9H9ClN4+ 1 208.051 0.93 + 209.0588 C9H10ClN4+ 1 209.0589 -0.44 +PK$NUM_PEAK: 94 +PK$PEAK: m/z int. rel.int. + 50.0151 322947.3 74 + 51.023 568283.9 130 + 53.0386 457727.5 105 + 54.0338 494924.9 113 + 56.0495 813331.7 186 + 57.0448 411935 94 + 61.9793 90858.2 20 + 63.0229 872804.2 200 + 64.0182 140853.8 32 + 64.0308 132340.4 30 + 65.0386 1382254.8 317 + 66.0339 203790.5 46 + 67.0416 265355.7 60 + 68.0495 361546.4 83 + 69.0448 786495.2 180 + 71.0603 231315.6 53 + 72.9839 917326.8 210 + 76.0182 297828.8 68 + 77.0259 328394.6 75 + 78.0338 2595678.2 596 + 79.0416 266732.8 61 + 79.0541 242508.2 55 + 80.0494 2197531.2 505 + 81.0574 202743.7 46 + 82.0286 171250.1 39 + 84.0557 1359360.5 312 + 90.0339 1263450.1 290 + 91.0417 1011579.4 232 + 92.0369 852867 196 + 92.0495 856190.9 196 + 93.0447 1090966.6 250 + 93.0572 404421 92 + 95.0491 611849.1 140 + 95.0602 421980.2 96 + 96.0444 1943687.2 446 + 98.9996 1067786.1 245 + 103.0293 618460.2 142 + 104.0494 964893.1 221 + 105.0448 4346014.5 999 + 106.0528 830237.8 190 + 106.065 732215.1 168 + 107.0604 922117.1 211 + 108.0682 292598.5 67 + 109.0523 351973.1 80 + 109.0634 803251.7 184 + 113.0026 344797.8 79 + 116.037 133038.9 30 + 117.0449 450753.2 103 + 117.0572 275692.7 63 + 118.0401 638967.3 146 + 118.0526 1464590.2 336 + 119.0476 325088.6 74 + 119.0605 1525354.8 350 + 120.0557 1991836.4 457 + 121.0397 691526.3 158 + 121.0637 173780.6 39 + 122.0713 235225.2 54 + 123.0552 782933.8 179 + 125.998 95234.2 21 + 126.0105 520501.8 119 + 127.0184 710908.8 163 + 128.0263 111270.8 25 + 130.0054 232531.3 53 + 130.0402 461572.8 106 + 131.0479 328207.9 75 + 131.0604 1172524.8 269 + 133.0635 1142624.9 262 + 133.0756 325194.2 74 + 135.055 329196.2 75 + 135.0787 130886.1 30 + 139.0058 567146.6 130 + 141.0213 567645.4 130 + 144.9926 185926.9 42 + 146.0712 1609327.9 369 + 147.0556 187643.8 43 + 147.0666 1297986.9 298 + 148.0869 415520 95 + 153.0088 610627.6 140 + 154.0166 164120 37 + 156.0554 155817.8 35 + 157.0636 805288.1 185 + 158.0713 1210947.8 278 + 159.0665 175289 40 + 159.079 1279986.2 294 + 163.0619 188966.3 43 + 166.0167 707575 162 + 173.0823 1940047.4 445 + 174.0901 745105.8 171 + 175.0978 107989.9 24 + 180.0195 815220.6 187 + 181.0276 288149.2 66 + 207.0433 247250.4 56 + 208.0512 288105.8 66 + 209.0588 537558.8 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270951.txt b/Eawag/MSBNK-Eawag-EQ00270951.txt new file mode 100644 index 0000000000..3a9af1aa63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270951.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00270951 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 254.0451 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.045 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40930305.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0190000000-3733dd7860a0f26c58b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0225 C7H6ClN2- 1 153.0225 0.21 + 207.0442 C9H8ClN4- 1 207.0443 -0.28 + 210.0441 C9H9ClN3O- 1 210.044 0.82 + 254.0452 C9H9ClN5O2- 1 254.045 0.65 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 153.0225 2559983.8 203 + 207.0442 230525.5 18 + 210.0441 298741.6 23 + 254.0452 12550106 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270952.txt b/Eawag/MSBNK-Eawag-EQ00270952.txt new file mode 100644 index 0000000000..c1734349ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270952.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00270952 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 254.0451 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.045 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40930305.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0790000000-10602f8af5e2923679fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.9997 CN3O2- 1 85.9996 0.61 + 126.0116 C6H5ClN- 2 126.0116 -0.29 + 153.0225 C7H6ClN2- 1 153.0225 0.31 + 207.044 C9H8ClN4- 1 207.0443 -1.38 + 210.0443 C9H9ClN3O- 1 210.044 1.54 + 254.0452 C9H9ClN5O2- 1 254.045 0.83 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 85.9997 177630.3 50 + 126.0116 43648.9 12 + 153.0225 3265734.5 929 + 207.044 129793.6 36 + 210.0443 245047.2 69 + 254.0452 3511336.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270953.txt b/Eawag/MSBNK-Eawag-EQ00270953.txt new file mode 100644 index 0000000000..be798b50b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270953.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00270953 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 254.0451 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.045 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40930305.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udr-8920000000-dd82fbb1261966cab0e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0301 C3H3N2- 1 67.0302 -1.1 + 85.9996 CN3O2- 1 85.9996 0.52 + 126.0116 C6H5ClN- 2 126.0116 0.01 + 153.0225 C7H6ClN2- 1 153.0225 0.01 + 210.0439 C9H9ClN3O- 1 210.044 -0.27 + 254.045 C9H9ClN5O2- 1 254.045 -0.07 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 67.0301 28679.3 44 + 85.9996 565693.1 884 + 126.0116 15113.4 23 + 153.0225 638794.4 999 + 210.0439 29083.2 45 + 254.045 135568.9 212 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270954.txt b/Eawag/MSBNK-Eawag-EQ00270954.txt new file mode 100644 index 0000000000..64a482dc76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270954.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00270954 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 254.0451 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.045 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40930305.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9100000000-e6a5110b1da77bc38c2d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0302 C3H3N2- 1 67.0302 0.15 + 69.0094 C2HN2O- 1 69.0094 -0.62 + 85.9996 CN3O2- 1 85.9996 0.17 + 117.046 C7H5N2- 1 117.0458 1.67 + 153.0224 C7H6ClN2- 1 153.0225 -0.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 67.0302 30175.3 30 + 69.0094 23465.3 23 + 85.9996 983384.9 999 + 117.046 33796.2 34 + 153.0224 82589.5 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270955.txt b/Eawag/MSBNK-Eawag-EQ00270955.txt new file mode 100644 index 0000000000..4c5a99dc9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270955.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00270955 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 254.0451 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.045 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40930305.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9000000000-d78edf8c3b81278f3d2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.9997 CN3O2- 1 85.9996 0.61 + 117.0461 C7H5N2- 1 117.0458 1.99 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 85.9997 839408.9 999 + 117.0461 25398.3 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00270956.txt b/Eawag/MSBNK-Eawag-EQ00270956.txt new file mode 100644 index 0000000000..bada9f6e4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00270956.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00270956 +RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2709 +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.0523022 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 254.0451 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.045 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40930305.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9000000000-96d485e6a0a635094966 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.03 C3H3N2- 1 67.0302 -3.15 + 69.0095 C2HN2O- 1 69.0094 0.71 + 85.9996 CN3O2- 1 85.9996 0.52 + 117.0457 C7H5N2- 1 117.0458 -0.94 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.03 22782.8 35 + 69.0095 18942 29 + 85.9996 648765.8 999 + 117.0457 28188.5 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ00271001.txt b/Eawag/MSBNK-Eawag-EQ00271001.txt new file mode 100644 index 0000000000..694720c60f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00271001.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00271001 +RECORD_TITLE: MCPB; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2710 +CH$NAME: MCPB +CH$NAME: 4-(4-chloro-2-methylphenoxy)butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H13ClO3 +CH$EXACT_MASS: 228.055322 +CH$SMILES: CC1=C(OCCCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +CH$LINK: CAS 94-81-5 +CH$LINK: CHEBI 81806 +CH$LINK: KEGG C18529 +CH$LINK: PUBCHEM CID:7207 +CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6938 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.664 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 229.0626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4502198.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01p9-9230000000-d49c3305cca11d5ebf3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 0.19 + 87.0441 C4H7O2+ 1 87.0441 0.67 + 155.0258 C8H8ClO+ 1 155.0258 -0.3 + 193.0416 C11H10ClO+ 1 193.0415 0.48 + 211.0521 C11H12ClO2+ 1 211.052 0.22 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 69.0335 111876.5 445 + 87.0441 250658.3 999 + 155.0258 35789.6 142 + 193.0416 67596.3 269 + 211.0521 131954.7 525 +// diff --git a/Eawag/MSBNK-Eawag-EQ00271002.txt b/Eawag/MSBNK-Eawag-EQ00271002.txt new file mode 100644 index 0000000000..2aaf636977 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00271002.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00271002 +RECORD_TITLE: MCPB; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2710 +CH$NAME: MCPB +CH$NAME: 4-(4-chloro-2-methylphenoxy)butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H13ClO3 +CH$EXACT_MASS: 228.055322 +CH$SMILES: CC1=C(OCCCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +CH$LINK: CAS 94-81-5 +CH$LINK: CHEBI 81806 +CH$LINK: KEGG C18529 +CH$LINK: PUBCHEM CID:7207 +CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6938 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.664 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 229.0626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4502198.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kr-9210000000-82670943539c2740c880 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 0.3 + 87.0441 C4H7O2+ 1 87.0441 0.67 + 155.0258 C8H8ClO+ 1 155.0258 -0.11 + 165.047 C10H10Cl+ 1 165.0466 2.7 + 193.0417 C11H10ClO+ 1 193.0415 1.12 + 211.0523 C11H12ClO2+ 1 211.052 1.45 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0335 135302.7 603 + 87.0441 223973.9 999 + 155.0258 55939.7 249 + 165.047 7473.6 33 + 193.0417 44681 199 + 211.0523 42919.5 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ00271003.txt b/Eawag/MSBNK-Eawag-EQ00271003.txt new file mode 100644 index 0000000000..2aa2a5c7d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00271003.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00271003 +RECORD_TITLE: MCPB; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2710 +CH$NAME: MCPB +CH$NAME: 4-(4-chloro-2-methylphenoxy)butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H13ClO3 +CH$EXACT_MASS: 228.055322 +CH$SMILES: CC1=C(OCCCC(O)=O)C=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +CH$LINK: CAS 94-81-5 +CH$LINK: CHEBI 81806 +CH$LINK: KEGG C18529 +CH$LINK: PUBCHEM CID:7207 +CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6938 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.664 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 229.0626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4502198.41 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kr-9200000000-d791fe13ea654774f715 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 0.41 + 87.0441 C4H7O2+ 1 87.0441 0.76 + 155.0258 C8H8ClO+ 1 155.0258 -0.4 + 193.0418 C11H10ClO+ 1 193.0415 1.83 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0335 117061.5 833 + 87.0441 140349 999 + 155.0258 56158.7 399 + 193.0418 4192.1 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00271751.txt b/Eawag/MSBNK-Eawag-EQ00271751.txt new file mode 100644 index 0000000000..f84ce33b17 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00271751.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00271751 +RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2717 +CH$NAME: Perfluorooctanoic acid +CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8HF15O2 +CH$EXACT_MASS: 413.9737026 +CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +CH$LINK: CAS 335-93-3 +CH$LINK: CHEBI 35549 +CH$LINK: PUBCHEM CID:9554 +CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9180 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.442 min +MS$FOCUSED_ION: BASE_PEAK 412.9664 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.9664 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 400397983.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0529000000-2b0225ecad861e2568e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.9926 C2F5- 1 118.9926 -0.12 + 168.9893 C3F7- 1 168.9894 -0.13 + 218.9862 C4F9- 1 218.9862 -0.11 + 368.9766 C7F15- 1 368.9766 -0.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 118.9926 1352026.9 25 + 168.9893 30952592 575 + 218.9862 12559406 233 + 368.9766 53733176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00271752.txt b/Eawag/MSBNK-Eawag-EQ00271752.txt new file mode 100644 index 0000000000..ee4f6e3e18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00271752.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00271752 +RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2717 +CH$NAME: Perfluorooctanoic acid +CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8HF15O2 +CH$EXACT_MASS: 413.9737026 +CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +CH$LINK: CAS 335-93-3 +CH$LINK: CHEBI 35549 +CH$LINK: PUBCHEM CID:9554 +CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9180 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.442 min +MS$FOCUSED_ION: BASE_PEAK 412.9664 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.9664 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 400397983.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0910000000-c6bd867cafbd0ecb3187 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.9926 C2F5- 1 118.9926 0.08 + 168.9894 C3F7- 1 168.9894 0.05 + 218.9863 C4F9- 1 218.9862 0.45 + 368.9757 C7F15- 1 368.9766 -2.5 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 118.9926 4502175 123 + 168.9894 36313732 999 + 218.9863 4850563.5 133 + 368.9757 1077215.4 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00271753.txt b/Eawag/MSBNK-Eawag-EQ00271753.txt new file mode 100644 index 0000000000..8b1a31d490 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00271753.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00271753 +RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2717 +CH$NAME: Perfluorooctanoic acid +CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8HF15O2 +CH$EXACT_MASS: 413.9737026 +CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +CH$LINK: CAS 335-93-3 +CH$LINK: CHEBI 35549 +CH$LINK: PUBCHEM CID:9554 +CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9180 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.442 min +MS$FOCUSED_ION: BASE_PEAK 412.9664 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.9664 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 400397983.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-f2db35eb5cd7339d1a7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.9926 C2F5- 1 118.9926 -0.12 + 168.9894 C3F7- 1 168.9894 -0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 118.9926 3491177.5 679 + 168.9894 5133388 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274101.txt b/Eawag/MSBNK-Eawag-EQ00274101.txt new file mode 100644 index 0000000000..eb8301883a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274101.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00274101 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0090000000-fb2f02d1d7c293978c51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 188.0698 C6H11ClN5+ 1 188.0697 0.19 + 230.1168 C9H17ClN5+ 1 230.1167 0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 188.0698 52530868 97 + 230.1168 537739776 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274102.txt b/Eawag/MSBNK-Eawag-EQ00274102.txt new file mode 100644 index 0000000000..b8aae50383 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274102.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00274102 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0490000000-5e449d1c1ce3da9e0516 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0229 C3H5ClN5+ 1 146.0228 0.68 + 188.0698 C6H11ClN5+ 1 188.0697 0.19 + 230.1168 C9H17ClN5+ 1 230.1167 0.44 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 146.0229 31997198 81 + 188.0698 174281120 443 + 230.1168 392926336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274103.txt b/Eawag/MSBNK-Eawag-EQ00274103.txt new file mode 100644 index 0000000000..ea560de3e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274103.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00274103 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000j-0910000000-d5fd758dc4aa152f8c3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0243 C2H2N3+ 1 68.0243 0.23 + 79.0058 CH4ClN2+ 1 79.0058 0.17 + 104.001 C2H3ClN3+ 1 104.001 0.23 + 110.0462 C3H4N5+ 1 110.0461 0.38 + 110.0715 C5H8N3+ 1 110.0713 1.71 + 146.0228 C3H5ClN5+ 1 146.0228 0.26 + 188.0697 C6H11ClN5+ 1 188.0697 -0.13 + 230.1167 C9H17ClN5+ 1 230.1167 0.05 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0243 8852979 40 + 79.0058 7851234.5 35 + 104.001 23646278 108 + 110.0462 6540136 29 + 110.0715 6489887 29 + 146.0228 209514448 959 + 188.0697 218141264 999 + 230.1167 79581880 364 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274104.txt b/Eawag/MSBNK-Eawag-EQ00274104.txt new file mode 100644 index 0000000000..2b88930394 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274104.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00274104 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-0ff6a33843cc2fa7cead +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0243 C2H2N3+ 1 68.0243 0.34 + 79.0058 CH4ClN2+ 1 79.0058 0.26 + 104.001 C2H3ClN3+ 1 104.001 0.38 + 110.0462 C3H4N5+ 1 110.0461 0.86 + 110.0714 C5H8N3+ 1 110.0713 0.95 + 146.0229 C3H5ClN5+ 1 146.0228 0.47 + 188.0698 C6H11ClN5+ 1 188.0697 0.03 + 230.117 C9H17ClN5+ 1 230.1167 1.11 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0243 30399530 112 + 79.0058 43297764 160 + 104.001 62780944 232 + 110.0462 27288776 101 + 110.0714 4763167.5 17 + 146.0229 269522304 999 + 188.0698 61521516 228 + 230.117 5594191 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274105.txt b/Eawag/MSBNK-Eawag-EQ00274105.txt new file mode 100644 index 0000000000..fc479b32e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274105.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00274105 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f92-4900000000-5dca45e6eeeb4903df2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.51 + 68.0244 C2H2N3+ 1 68.0243 0.45 + 79.0058 CH4ClN2+ 1 79.0058 0.17 + 104.001 C2H3ClN3+ 1 104.001 0.38 + 110.0462 C3H4N5+ 1 110.0461 0.93 + 146.0229 C3H5ClN5+ 1 146.0228 0.57 + 188.0699 C6H11ClN5+ 1 188.0697 0.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 61.9792 4806463 39 + 68.0244 46624436 380 + 79.0058 65773800 536 + 104.001 79387904 647 + 110.0462 27138656 221 + 146.0229 122560864 999 + 188.0699 5265722 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274106.txt b/Eawag/MSBNK-Eawag-EQ00274106.txt new file mode 100644 index 0000000000..b712f1f901 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274106.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00274106 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0v01-9800000000-b57e813c0b11daca7f5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.32 + 68.0243 C2H2N3+ 1 68.0243 0.34 + 79.0058 CH4ClN2+ 1 79.0058 0.07 + 104.001 C2H3ClN3+ 1 104.001 0.23 + 110.0462 C3H4N5+ 1 110.0461 0.65 + 146.0229 C3H5ClN5+ 1 146.0228 0.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.9792 16120918 148 + 68.0243 95838336 881 + 79.0058 106423632 978 + 104.001 108607960 999 + 110.0462 26643954 245 + 146.0229 61985084 570 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274107.txt b/Eawag/MSBNK-Eawag-EQ00274107.txt new file mode 100644 index 0000000000..554816892a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274107.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00274107 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0i29-9200000000-2d79f3a6849838b08d48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.32 + 68.0243 C2H2N3+ 1 68.0243 0.34 + 79.0058 CH4ClN2+ 1 79.0058 -0.03 + 104.001 C2H3ClN3+ 1 104.001 0.16 + 110.0459 C3H4N5+ 1 110.0461 -2.33 + 146.0229 C3H5ClN5+ 1 146.0228 0.47 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.9792 40430000 589 + 68.0243 68548904 999 + 79.0058 44590016 649 + 104.001 35617580 519 + 110.0459 1928386.6 28 + 146.0229 2729935.2 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274108.txt b/Eawag/MSBNK-Eawag-EQ00274108.txt new file mode 100644 index 0000000000..876992c840 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274108.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00274108 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-9000000000-91ae8f6b7ae3b0a0f5f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.57 + 68.0244 C2H2N3+ 1 68.0243 0.45 + 79.0058 CH4ClN2+ 1 79.0058 0.17 + 104.001 C2H3ClN3+ 1 104.001 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.9792 48918824 939 + 68.0244 52003184 999 + 79.0058 13424215 257 + 104.001 6774712.5 130 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274109.txt b/Eawag/MSBNK-Eawag-EQ00274109.txt new file mode 100644 index 0000000000..d21a5339ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274109.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00274109 +RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2741 +CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine +CH$NAME: Propazine +CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.1094232 +CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 139-40-2 +CH$LINK: CHEBI 38067 +CH$LINK: KEGG C14312 +CH$LINK: PUBCHEM CID:4937 +CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4768 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min +MS$FOCUSED_ION: BASE_PEAK 230.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03xr-9000000000-9147ff36053b6e157a76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.26 + 68.0243 C2H2N3+ 1 68.0243 0.23 + 79.0057 CH4ClN2+ 1 79.0058 -0.12 + 104.0009 C2H3ClN3+ 1 104.001 -0.79 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.9792 83418872 999 + 68.0243 55805424 668 + 79.0057 6873496.5 82 + 104.0009 1742604.1 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274301.txt b/Eawag/MSBNK-Eawag-EQ00274301.txt new file mode 100644 index 0000000000..2b2d230685 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274301.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00274301 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-26b68bfc10ace7a6667a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 241.0522 C14H10ClN2+ 1 241.0527 -2.21 + 269.0473 C15H10ClN2O+ 1 269.0476 -1.01 + 287.0579 C15H12ClN2O2+ 1 287.0582 -0.97 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 241.0522 3978750 29 + 269.0473 38850464 288 + 287.0579 134584976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274302.txt b/Eawag/MSBNK-Eawag-EQ00274302.txt new file mode 100644 index 0000000000..06eb49e2ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274302.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00274302 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-0090000000-6e43d1309df79124b80e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0493 C7H6N+ 1 104.0495 -1.43 + 231.0683 C13H12ClN2+ 1 231.0684 -0.31 + 241.0524 C14H10ClN2+ 1 241.0527 -1.07 + 242.0368 C14H9ClNO+ 1 242.0367 0.43 + 269.0474 C15H10ClN2O+ 1 269.0476 -0.78 + 287.058 C15H12ClN2O2+ 1 287.0582 -0.65 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 104.0493 995538.3 12 + 231.0683 7838107.5 95 + 241.0524 64680952 784 + 242.0368 984771.4 11 + 269.0474 82331712 999 + 287.058 32376218 392 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274303.txt b/Eawag/MSBNK-Eawag-EQ00274303.txt new file mode 100644 index 0000000000..e5168dd8a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274303.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00274303 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0190000000-ded0989ad762e35648ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0572 C6H7N+ 1 93.0573 -1.24 + 104.0494 C7H6N+ 1 104.0495 -0.84 + 128.0261 C6H7ClN+ 2 128.0262 -0.77 + 153.0213 C7H6ClN2+ 2 153.0214 -0.77 + 166.0053 C8H5ClNO+ 2 166.0054 -1 + 231.0681 C13H12ClN2+ 1 231.0684 -1.04 + 241.0524 C14H10ClN2+ 1 241.0527 -1.39 + 257.0467 C14H10ClN2O+ 1 257.0476 -3.74 + 269.0473 C15H10ClN2O+ 1 269.0476 -1.12 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 93.0572 1583792.8 12 + 104.0494 14817420 121 + 128.0261 8265329 67 + 153.0213 3265481.2 26 + 166.0053 4287420 35 + 231.0681 21479888 176 + 241.0524 121860832 999 + 257.0467 1236095.6 10 + 269.0473 20599276 168 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274304.txt b/Eawag/MSBNK-Eawag-EQ00274304.txt new file mode 100644 index 0000000000..77d9889b08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274304.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00274304 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6x-0790000000-52c0339f26c8ac8881d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0573 C6H7N+ 1 93.0573 -0.25 + 95.049 C6H7O+ 1 95.0491 -1.94 + 104.0494 C7H6N+ 1 104.0495 -0.77 + 118.0523 C7H6N2+ 1 118.0525 -2.35 + 128.0261 C6H7ClN+ 2 128.0262 -0.77 + 138.0105 C7H5ClN+ 2 138.0105 -0.21 + 153.0213 C7H6ClN2+ 2 153.0214 -0.87 + 163.0056 C8H4ClN2+ 2 163.0058 -1.11 + 166.0053 C8H5ClNO+ 2 166.0054 -0.73 + 181.0163 C8H6ClN2O+ 2 181.0163 -0.18 + 195.0916 C13H11N2+ 1 195.0917 -0.15 + 205.0762 C14H9N2+ 1 205.076 0.89 + 207.0675 C14H9NO+ 2 207.0679 -1.92 + 214.0416 C13H9ClN+ 1 214.0418 -0.93 + 229.0524 C13H10ClN2+ 1 229.0527 -1.42 + 231.068 C13H12ClN2+ 1 231.0684 -1.37 + 241.0524 C14H10ClN2+ 1 241.0527 -1.32 + 257.0471 C14H10ClN2O+ 1 257.0476 -2.08 + 269.0476 C15H10ClN2O+ 1 269.0476 -0.21 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 93.0573 7230568 84 + 95.049 1043732.2 12 + 104.0494 39242944 457 + 118.0523 1039947.1 12 + 128.0261 11777543 137 + 138.0105 3155146.5 36 + 153.0213 9080936 105 + 163.0056 11470555 133 + 166.0053 2531976.8 29 + 181.0163 1321106.5 15 + 195.0916 1433439.5 16 + 205.0762 976382.1 11 + 207.0675 1336371 15 + 214.0416 1239983.9 14 + 229.0524 959698 11 + 231.068 7778923 90 + 241.0524 85731712 999 + 257.0471 1971380.9 22 + 269.0476 1600768.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274305.txt b/Eawag/MSBNK-Eawag-EQ00274305.txt new file mode 100644 index 0000000000..b3733fbe6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274305.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ00274305 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udl-1940000000-16a45e4aa9e97aff401c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.83 + 53.0385 C4H5+ 1 53.0386 -0.69 + 77.0385 C6H5+ 1 77.0386 -1.29 + 79.0542 C6H7+ 1 79.0542 -0.86 + 90.0339 C6H4N+ 1 90.0338 0.89 + 93.0573 C6H7N+ 1 93.0573 -0.01 + 95.0491 C6H7O+ 1 95.0491 -0.34 + 104.0494 C7H6N+ 1 104.0495 -0.47 + 105.0449 C6H5N2+ 1 105.0447 1.28 + 118.0524 C7H6N2+ 1 118.0525 -0.93 + 126.0104 C6H5ClN+ 2 126.0105 -0.64 + 128.0261 C6H7ClN+ 2 128.0262 -0.29 + 129.0102 C6H6ClO+ 1 129.0102 -0.1 + 138.0105 C7H5ClN+ 2 138.0105 -0.1 + 139.0056 C6H4ClN2+ 2 139.0058 -0.93 + 152.0135 C7H5ClN2+ 2 152.0136 -0.39 + 152.0618 C12H8+ 1 152.0621 -1.88 + 153.0213 C7H6ClN2+ 2 153.0214 -0.57 + 163.0056 C8H4ClN2+ 2 163.0058 -0.73 + 164.001 C10N2O+ 1 164.0005 3.02 + 166.0054 C8H5ClNO+ 2 166.0054 0.1 + 179.0731 C13H9N+ 1 179.073 0.87 + 195.0915 C13H11N2+ 1 195.0917 -0.7 + 205.076 C14H9N2+ 1 205.076 -0.3 + 206.0839 C14H10N2+ 1 206.0838 0.24 + 207.0679 C14H9NO+ 2 207.0679 0.36 + 214.042 C13H9ClN+ 1 214.0418 0.92 + 229.0527 C13H10ClN2+ 1 229.0527 -0.15 + 231.0681 C13H12ClN2+ 1 231.0684 -1.1 + 239.0371 C14H8ClN2+ 1 239.0371 0.29 + 241.0525 C14H10ClN2+ 1 241.0527 -0.88 + 257.047 C14H10ClN2O+ 1 257.0476 -2.31 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 51.0229 623625.2 13 + 53.0385 1359036 28 + 77.0385 1078343.6 22 + 79.0542 985827.8 20 + 90.0339 529541.4 11 + 93.0573 13617768 286 + 95.0491 4953644 104 + 104.0494 47457592 999 + 105.0449 1131302.8 23 + 118.0524 4123720.5 86 + 126.0104 1877452.8 39 + 128.0261 6741424.5 141 + 129.0102 1520878.1 32 + 138.0105 6421647.5 135 + 139.0056 2163916.5 45 + 152.0135 527647.6 11 + 152.0618 686139.6 14 + 153.0213 7800831 164 + 163.0056 19741410 415 + 164.001 2382936.2 50 + 166.0054 1337730.6 28 + 179.0731 767311.6 16 + 195.0915 2116987 44 + 205.076 3225272 67 + 206.0839 992412.4 20 + 207.0679 878757.8 18 + 214.042 1796558 37 + 229.0527 2504339.5 52 + 231.0681 1024081.4 21 + 239.0371 572169.9 12 + 241.0525 40081796 843 + 257.047 1749011.8 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274306.txt b/Eawag/MSBNK-Eawag-EQ00274306.txt new file mode 100644 index 0000000000..080183b7da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274306.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ00274306 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0w2c-3910000000-4d75429bd4f5799a37e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.57 + 51.0229 C4H3+ 1 51.0229 -0.98 + 53.0386 C4H5+ 1 53.0386 -0.47 + 75.0228 C6H3+ 1 75.0229 -1.7 + 77.0385 C6H5+ 1 77.0386 -1.29 + 79.0541 C6H7+ 1 79.0542 -1.73 + 86.9996 C4H4Cl+ 1 86.9996 0.44 + 90.0339 C6H4N+ 1 90.0338 0.64 + 91.0415 C6H5N+ 1 91.0417 -2.02 + 93.0573 C6H7N+ 1 93.0573 -0.33 + 95.0491 C6H7O+ 1 95.0491 -0.58 + 98.9995 C5H4Cl+ 1 98.9996 -0.87 + 100.018 C7H2N+ 1 100.0182 -2 + 104.0494 C7H6N+ 1 104.0495 -0.69 + 105.0446 C6H5N2+ 1 105.0447 -0.97 + 117.0448 C7H5N2+ 1 117.0447 0.78 + 118.029 C7H4NO+ 2 118.0287 1.83 + 118.0524 C7H6N2+ 1 118.0525 -0.93 + 126.0104 C6H5ClN+ 2 126.0105 -1.18 + 128.0261 C6H7ClN+ 2 128.0262 -0.17 + 129.01 C6H6ClO+ 1 129.0102 -1.52 + 129.0447 C8H5N2+ 1 129.0447 -0.3 + 135.9947 C7H3ClN+ 2 135.9949 -1.49 + 138.0104 C7H5ClN+ 2 138.0105 -0.54 + 139.0057 C6H4ClN2+ 2 139.0058 -0.5 + 151.0058 C7H4ClN2+ 2 151.0058 0.29 + 152.0135 C7H5ClN2+ 2 152.0136 -0.19 + 152.0618 C12H8+ 1 152.0621 -1.48 + 153.0213 C7H6ClN2+ 2 153.0214 -0.77 + 154.0053 C7H5ClNO+ 2 154.0054 -1 + 163.0056 C8H4ClN2+ 2 163.0058 -1.11 + 164.0008 C10N2O+ 1 164.0005 1.81 + 166.0054 C8H5ClNO+ 2 166.0054 -0.17 + 177.0569 C13H7N+ 1 177.0573 -2.25 + 178.0648 C13H8N+ 1 178.0651 -1.79 + 179.0731 C13H9N+ 1 179.073 0.62 + 181.0163 C8H6ClN2O+ 2 181.0163 -0.35 + 194.084 C13H10N2+ 1 194.0838 0.53 + 195.0916 C13H11N2+ 1 195.0917 -0.31 + 205.0759 C14H9N2+ 1 205.076 -0.38 + 206.0833 C14H10N2+ 1 206.0838 -2.5 + 207.068 C14H9NO+ 2 207.0679 0.66 + 214.0418 C13H9ClN+ 1 214.0418 -0.01 + 229.0525 C13H10ClN2+ 1 229.0527 -0.82 + 241.0524 C14H10ClN2+ 1 241.0527 -1.07 + 257.0475 C14H10ClN2O+ 1 257.0476 -0.29 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 50.0151 552922.9 15 + 51.0229 1387671.8 39 + 53.0386 3172672.8 89 + 75.0228 870855.2 24 + 77.0385 2391312.2 67 + 79.0541 612848.8 17 + 86.9996 731433.3 20 + 90.0339 1806950 50 + 91.0415 386877.8 10 + 93.0573 14389574 405 + 95.0491 10887857 306 + 98.9995 1178578.9 33 + 100.018 1217341.5 34 + 104.0494 35483460 999 + 105.0446 3049882.8 85 + 117.0448 774847.6 21 + 118.029 476682.6 13 + 118.0524 6279032.5 176 + 126.0104 2345197.5 66 + 128.0261 2164301.8 60 + 129.01 2638313.8 74 + 129.0447 392976.2 11 + 135.9947 825380.1 23 + 138.0104 4572110.5 128 + 139.0057 4332513.5 121 + 151.0058 548022.2 15 + 152.0135 475781.6 13 + 152.0618 1589584.1 44 + 153.0213 3509018 98 + 154.0053 1380346.6 38 + 163.0056 14841736 417 + 164.0008 5799973.5 163 + 166.0054 577916.7 16 + 177.0569 479197.3 13 + 178.0648 1197183.1 33 + 179.0731 1151113.9 32 + 181.0163 1821430.2 51 + 194.084 1168140.1 32 + 195.0916 2260279.2 63 + 205.0759 4383498.5 123 + 206.0833 603828.1 17 + 207.068 358615.7 10 + 214.0418 1150703.1 32 + 229.0525 2292624.8 64 + 241.0524 9249741 260 + 257.0475 387770.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274307.txt b/Eawag/MSBNK-Eawag-EQ00274307.txt new file mode 100644 index 0000000000..88eb20511f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274307.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ00274307 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udj-8900000000-5641b5d9bf9c0d357658 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.35 + 51.0229 C4H3+ 1 51.0229 -0.3 + 53.0021 C3HO+ 1 53.0022 -1.69 + 53.0386 C4H5+ 1 53.0386 -0.47 + 55.0178 C3H3O+ 1 55.0178 -1.26 + 63.0229 C5H3+ 1 63.0229 -0.9 + 65.0385 C5H5+ 1 65.0386 -1.54 + 66.0464 C5H6+ 1 66.0464 -0.04 + 72.9838 C3H2Cl+ 1 72.984 -1.69 + 74.015 C6H2+ 1 74.0151 -0.92 + 75.0229 C6H3+ 1 75.0229 -0.89 + 77.0385 C6H5+ 1 77.0386 -1.29 + 86.9996 C4H4Cl+ 1 86.9996 0.26 + 90.0338 C6H4N+ 1 90.0338 0.05 + 91.0416 C6H5N+ 1 91.0417 -0.59 + 93.0573 C6H7N+ 1 93.0573 -0.01 + 95.0491 C6H7O+ 1 95.0491 -0.5 + 98.9996 C5H4Cl+ 1 98.9996 -0.41 + 100.0181 C7H2N+ 1 100.0182 -0.78 + 104.0494 C7H6N+ 1 104.0495 -0.69 + 105.0447 C6H5N2+ 1 105.0447 -0.24 + 110.9996 C6H4Cl+ 1 110.9996 0.2 + 117.0447 C7H5N2+ 1 117.0447 -0.4 + 118.0287 C7H4NO+ 2 118.0287 -0.17 + 118.0525 C7H6N2+ 1 118.0525 -0.8 + 123.9946 C6H3ClN+ 2 123.9949 -1.7 + 129.01 C6H6ClO+ 1 129.0102 -1.17 + 135.9948 C7H3ClN+ 2 135.9949 -0.36 + 138.0109 C7H5ClN+ 1 138.0105 2.67 + 139.0057 C6H4ClN2+ 2 139.0058 -0.39 + 150.0465 C12H6+ 1 150.0464 0.9 + 152.0619 C12H8+ 1 152.0621 -0.98 + 153.0574 C11H7N+ 1 153.0573 0.56 + 154.0054 C7H5ClNO+ 2 154.0054 0.19 + 163.0056 C8H4ClN2+ 2 163.0058 -0.64 + 164.0009 C10N2O+ 1 164.0005 2.18 + 167.073 C12H9N+ 1 167.073 0.21 + 178.0651 C13H8N+ 1 178.0651 -0.34 + 179.0595 C12H7N2+ 1 179.0604 -4.74 + 179.0734 C13H9N+ 1 179.073 2.24 + 193.0759 C13H9N2+ 1 193.076 -0.59 + 194.0838 C13H10N2+ 1 194.0838 -0.25 + 195.0918 C13H11N2+ 1 195.0917 0.4 + 205.076 C14H9N2+ 1 205.076 -0.23 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 50.0151 1835476.6 84 + 51.0229 4383216 201 + 53.0021 508262.8 23 + 53.0386 6631199.5 304 + 55.0178 310434.5 14 + 63.0229 1611909.9 74 + 65.0385 1055119.1 48 + 66.0464 2182857.5 100 + 72.9838 1083004.6 49 + 74.015 735747 33 + 75.0229 5029508.5 231 + 77.0385 4597168 211 + 86.9996 603556.8 27 + 90.0338 3048762.8 140 + 91.0416 2641281.8 121 + 93.0573 11617071 533 + 95.0491 21743476 999 + 98.9996 3199331.8 146 + 100.0181 8794274 404 + 104.0494 13971669 641 + 105.0447 6073462.5 279 + 110.9996 855341.7 39 + 117.0447 781360.8 35 + 118.0287 2944017.8 135 + 118.0525 6580741 302 + 123.9946 657480 30 + 129.01 3412391.8 156 + 135.9948 2235352.5 102 + 138.0109 790819.7 36 + 139.0057 3474859.5 159 + 150.0465 866761 39 + 152.0619 2721120.2 125 + 153.0574 227720.3 10 + 154.0054 1122936.2 51 + 163.0056 3114814.5 143 + 164.0009 5637552 259 + 167.073 437911.6 20 + 178.0651 2112932 97 + 179.0595 853353.1 39 + 179.0734 573659.6 26 + 193.0759 1167389.4 53 + 194.0838 2760034.5 126 + 195.0918 1566809.1 71 + 205.076 3109664.2 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274308.txt b/Eawag/MSBNK-Eawag-EQ00274308.txt new file mode 100644 index 0000000000..49768301dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274308.txt @@ -0,0 +1,154 @@ +ACCESSION: MSBNK-Eawag-EQ00274308 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufs-9400000000-4e3cc6312a901f15da9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.27 + 51.0229 C4H3+ 1 51.0229 -0.3 + 53.0021 C3HO+ 1 53.0022 -0.89 + 53.0386 C4H5+ 1 53.0386 -0.04 + 61.9792 CHClN+ 1 61.9792 -0.72 + 62.015 C5H2+ 1 62.0151 -1.42 + 63.0229 C5H3+ 1 63.0229 -0.78 + 64.018 C4H2N+ 1 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123.9949 -0.83 + 129.01 C6H6ClO+ 1 129.0102 -1.29 + 139.0059 C6H4ClN2+ 2 139.0058 0.71 + 139.0543 C11H7+ 1 139.0542 0.18 + 140.0491 C10H6N+ 1 140.0495 -2.61 + 150.0463 C12H6+ 1 150.0464 -0.42 + 151.0544 C12H7+ 1 151.0542 1.01 + 152.0618 C12H8+ 1 152.0621 -1.58 + 164.001 C10N2O+ 1 164.0005 2.74 + 166.0651 C12H8N+ 1 166.0651 -0.08 + 167.0732 C12H9N+ 1 167.073 1.4 + 169.0646 C12H9O+ 2 169.0648 -0.9 + 170.0602 C11H8NO+ 2 170.06 0.75 + 177.057 C13H7N+ 1 177.0573 -1.56 + 178.0649 C13H8N+ 1 178.0651 -1.02 + 179.0598 C12H7N2+ 1 179.0604 -3.2 + 193.0757 C13H9N2+ 1 193.076 -1.86 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 50.0151 4061849.2 252 + 51.0229 9135934 567 + 53.0021 369153.7 22 + 53.0386 4049383.2 251 + 61.9792 678263.9 42 + 62.015 283880.2 17 + 63.0229 2903883 180 + 64.018 591555.8 36 + 64.0307 434743.1 27 + 65.0022 178096.5 11 + 65.0385 1229942.9 76 + 66.0464 4122456.2 256 + 72.9839 2391043.5 148 + 74.015 2696317.2 167 + 75.0229 7011301 435 + 76.0181 402199.2 24 + 76.0306 245583.9 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/dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274309.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ00274309 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min +MS$FOCUSED_ION: BASE_PEAK 287.0581 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9200000000-c86a555413c5d012230d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.19 + 51.0229 C4H3+ 1 51.0229 -0.3 + 52.0181 C3H2N+ 1 52.0182 -1.74 + 53.0021 C3HO+ 1 53.0022 -1.97 + 53.0386 C4H5+ 1 53.0386 -0.33 + 61.9792 CHClN+ 1 61.9792 -0.79 + 63.0229 C5H3+ 1 63.0229 -0.9 + 64.0181 C4H2N+ 1 64.0182 -1.35 + 64.0307 C5H4+ 1 64.0308 -0.32 + 65.0022 C4HO+ 1 65.0022 -0.36 + 65.0385 C5H5+ 1 65.0386 -0.83 + 66.0464 C5H6+ 1 66.0464 -0.51 + 72.9839 C3H2Cl+ 1 72.984 -0.96 + 74.015 C6H2+ 1 74.0151 -0.82 + 75.0229 C6H3+ 1 75.0229 -0.99 + 76.0181 C5H2N+ 1 76.0182 -1.19 + 76.0306 C6H4+ 1 76.0308 -2.13 + 77.0385 C6H5+ 1 77.0386 -1.19 + 81.0333 C5H5O+ 1 81.0335 -1.77 + 84.9839 C4H2Cl+ 1 84.984 -0.42 + 90.0338 C6H4N+ 1 90.0338 -0.38 + 91.0417 C6H5N+ 1 91.0417 0.25 + 92.0494 C6H6N+ 1 92.0495 -0.55 + 93.0573 C6H7N+ 1 93.0573 0.16 + 95.0491 C6H7O+ 1 95.0491 -0.5 + 99.0103 C7HN+ 1 99.0104 -0.83 + 100.0181 C7H2N+ 1 100.0182 -0.78 + 104.0492 C7H6N+ 1 104.0495 -2.23 + 105.0447 C6H5N2+ 1 105.0447 0.12 + 108.9839 C6H2Cl+ 1 108.984 -0.53 + 115.0542 C9H7+ 1 115.0542 -0.48 + 118.0288 C7H4NO+ 2 118.0287 0.41 + 118.0523 C7H6N2+ 1 118.0525 -1.84 + 126.0463 C10H6+ 1 126.0464 -0.96 + 139.0544 C11H7+ 1 139.0542 1.28 + 140.0495 C10H6N+ 1 140.0495 -0.1 + 150.0463 C12H6+ 1 150.0464 -0.53 + 169.0646 C12H9O+ 2 169.0648 -1.26 + 177.0571 C13H7N+ 1 177.0573 -1.13 + 179.0601 C12H7N2+ 1 179.0604 -1.58 + 192.0686 C13H8N2+ 1 192.0682 2.08 + 193.0764 C13H9N2+ 1 193.076 2.01 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 50.0151 7963464 497 + 51.0229 15994282 999 + 52.0181 485268.8 30 + 53.0021 386759 24 + 53.0386 2593066.8 161 + 61.9792 664556.5 41 + 63.0229 4097749 255 + 64.0181 823386.3 51 + 64.0307 651442.8 40 + 65.0022 475701 29 + 65.0385 2684963.5 167 + 66.0464 3512726.5 219 + 72.9839 3474519 217 + 74.015 5464222.5 341 + 75.0229 6929563 432 + 76.0181 399493.5 24 + 76.0306 560699.9 35 + 77.0385 4427291 276 + 81.0333 317963.8 19 + 84.9839 1001565.9 62 + 90.0338 1144235.6 71 + 91.0417 2790344.2 174 + 92.0494 882636.2 55 + 93.0573 1862938.9 116 + 95.0491 8152646 509 + 99.0103 4905288.5 306 + 100.0181 8312673.5 519 + 104.0492 519699.5 32 + 105.0447 2323782.8 145 + 108.9839 386475.4 24 + 115.0542 614443.1 38 + 118.0288 709293.6 44 + 118.0523 533121.6 33 + 126.0463 1082472.2 67 + 139.0544 1401691.4 87 + 140.0495 1095878 68 + 150.0463 4064996.8 253 + 169.0646 1642781 102 + 177.0571 1347346.1 84 + 179.0601 547688.9 34 + 192.0686 788702.9 49 + 193.0764 270276.2 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274351.txt b/Eawag/MSBNK-Eawag-EQ00274351.txt new file mode 100644 index 0000000000..ece741e872 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274351.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00274351 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.819 min +MS$FOCUSED_ION: BASE_PEAK 285.0436 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0436 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 89764423.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-8dafa536bd247669b322 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 257.0487 C14H10ClN2O- 1 257.0487 0.07 + 285.0437 C15H10ClN2O2- 1 285.0436 0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 257.0487 5363651 186 + 285.0437 28693142 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274352.txt b/Eawag/MSBNK-Eawag-EQ00274352.txt new file mode 100644 index 0000000000..ef263af187 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274352.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00274352 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.819 min +MS$FOCUSED_ION: BASE_PEAK 285.0436 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0436 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 89764423.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-0090000000-9e93559a27cf6229e74c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.0017 C8H4ClN2O- 2 179.0018 -0.55 + 221.0723 C14H9N2O- 1 221.072 1.08 + 230.0373 C13H9ClNO- 1 230.0378 -2.23 + 242.0378 C14H9ClNO- 1 242.0378 0.08 + 257.0488 C14H10ClN2O- 1 257.0487 0.31 + 285.0437 C15H10ClN2O2- 1 285.0436 0.14 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 179.0017 509521.6 105 + 221.0723 91757.9 18 + 230.0373 101150.9 20 + 242.0378 487740.5 100 + 257.0488 2602702.5 538 + 285.0437 4830902 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00274353.txt b/Eawag/MSBNK-Eawag-EQ00274353.txt new file mode 100644 index 0000000000..328eed4835 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00274353.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00274353 +RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2743 +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.0509053 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.819 min +MS$FOCUSED_ION: BASE_PEAK 285.0436 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0436 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 89764423.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f96-0690000000-f4348135138f2982cb6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0114 C6H5ClN- 2 126.0116 -1.81 + 151.0068 C7H4ClN2- 2 151.0068 -0.37 + 154.0067 C7H5ClNO- 2 154.0065 1.38 + 179.0018 C8H4ClN2O- 2 179.0018 0.13 + 221.0722 C14H9N2O- 1 221.072 0.8 + 230.0377 C13H9ClNO- 1 230.0378 -0.44 + 240.0221 C14H7ClNO- 1 240.0222 -0.32 + 241.0302 C14H8ClNO- 1 241.03 0.7 + 242.0381 C14H9ClNO- 1 242.0378 1.21 + 257.0488 C14H10ClN2O- 1 257.0487 0.31 + 285.0439 C15H10ClN2O2- 1 285.0436 0.78 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 126.0114 153798 331 + 151.0068 199118.5 429 + 154.0067 229839.7 495 + 179.0018 453333.5 977 + 221.0722 83307.8 179 + 230.0377 112052 241 + 240.0221 64227.2 138 + 241.0302 463392.3 999 + 242.0381 330808 713 + 257.0488 238447.5 514 + 285.0439 67188.2 144 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279401.txt b/Eawag/MSBNK-Eawag-EQ00279401.txt new file mode 100644 index 0000000000..051dc73610 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279401.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00279401 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.649 min +MS$FOCUSED_ION: BASE_PEAK 423.1702 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1952951099.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-0189000000-39672517459b3e1eb88a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0683 C8H12ClN2+ 2 171.0684 -0.12 + 192.0809 C14H10N+ 1 192.0808 0.66 + 207.0917 C14H11N2+ 1 207.0917 0.05 + 235.0978 C14H11N4+ 1 235.0978 -0.08 + 341.1761 C22H21N4+ 1 341.1761 0.02 + 362.1422 C22H21ClN3+ 1 362.1419 1.08 + 377.1528 C22H22ClN4+ 1 377.1528 0.16 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 171.0683 9860053 71 + 192.0809 8836310 63 + 207.0917 124412672 899 + 235.0978 22017334 159 + 341.1761 15611031 112 + 362.1422 9838133 71 + 377.1528 138132784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279402.txt b/Eawag/MSBNK-Eawag-EQ00279402.txt new file mode 100644 index 0000000000..dd940a61a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279402.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00279402 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.649 min +MS$FOCUSED_ION: BASE_PEAK 423.1702 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1952951099.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0191000000-03b7704e6ff4516d9b6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0683 C8H12ClN2+ 2 171.0684 -0.38 + 180.0808 C13H10N+ 1 180.0808 -0.02 + 190.0648 C14H8N+ 1 190.0651 -1.61 + 192.0811 C14H10N+ 1 192.0808 1.53 + 206.0836 C14H10N2+ 1 206.0838 -1.31 + 207.0917 C14H11N2+ 1 207.0917 -0.03 + 235.0979 C14H11N4+ 1 235.0978 0.44 + 258.1026 C17H12N3+ 2 258.1026 0.29 + 259.0872 C14H14ClN3+ 3 259.0871 0.51 + 324.1498 C22H18N3+ 2 324.1495 0.76 + 341.1762 C22H21N4+ 1 341.1761 0.37 + 362.1418 C22H21ClN3+ 1 362.1419 -0.02 + 377.1527 C22H22ClN4+ 1 377.1528 -0.16 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 171.0683 42697668 119 + 180.0808 16399812 45 + 190.0648 4642555 12 + 192.0811 21420840 59 + 206.0836 13741692 38 + 207.0917 358325856 999 + 235.0979 38472484 107 + 258.1026 21987102 61 + 259.0872 5234427 14 + 324.1498 10516790 29 + 341.1762 20558462 57 + 362.1418 11585590 32 + 377.1527 22330042 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279403.txt b/Eawag/MSBNK-Eawag-EQ00279403.txt new file mode 100644 index 0000000000..d688a7a47f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279403.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00279403 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.649 min +MS$FOCUSED_ION: BASE_PEAK 423.1702 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1952951099.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0490000000-380524968ff0e3083579 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0493 C10H6N+ 1 140.0495 -1.4 + 142.0295 C6H7ClN2+ 1 142.0292 2.18 + 171.0683 C8H12ClN2+ 2 171.0684 -0.38 + 180.0807 C13H10N+ 1 180.0808 -0.36 + 190.0651 C14H8N+ 1 190.0651 -0.25 + 192.0676 C13H8N2+ 1 192.0682 -3.3 + 194.0603 C10H11ClN2+ 2 194.0605 -1.24 + 196.0757 C13H10NO+ 2 196.0757 -0.04 + 205.0763 C14H9N2+ 1 205.076 1.27 + 206.0839 C14H10N2+ 1 206.0838 0.39 + 207.0917 C14H11N2+ 1 207.0917 0.12 + 208.0762 C14H10NO+ 2 208.0757 2.3 + 281.0945 C19H11N3+ 1 281.0947 -0.75 + 298.1214 C19H14N4+ 2 298.1213 0.38 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 140.0493 2207504.8 10 + 142.0295 6862621.5 32 + 171.0683 30236576 142 + 180.0807 66868392 314 + 190.0651 16406803 77 + 192.0676 10024602 47 + 194.0603 2412871.8 11 + 196.0757 11168772 52 + 205.0763 18748062 88 + 206.0839 59483372 280 + 207.0917 212094400 999 + 208.0762 5696300 26 + 281.0945 2920695 13 + 298.1214 2151977.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279404.txt b/Eawag/MSBNK-Eawag-EQ00279404.txt new file mode 100644 index 0000000000..23b4f6d761 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279404.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00279404 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.649 min +MS$FOCUSED_ION: BASE_PEAK 423.1702 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1952951099.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-0970000000-29355913366890ed9403 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.93 + 80.0495 C5H6N+ 1 80.0495 0.21 + 95.049 C6H7O+ 1 95.0491 -1.18 + 135.0917 C8H11N2+ 1 135.0917 0.16 + 142.0294 C6H7ClN2+ 2 142.0292 1.11 + 152.0619 C12H8+ 1 152.0621 -0.7 + 153.0698 C12H9+ 1 153.0699 -0.46 + 165.0699 C13H9+ 1 165.0699 0.26 + 166.065 C12H8N+ 1 166.0651 -0.81 + 167.0729 C12H9N+ 1 167.073 -0.43 + 178.0781 C14H10+ 1 178.0777 2.27 + 180.0807 C13H10N+ 1 180.0808 -0.52 + 190.0651 C14H8N+ 1 190.0651 -0.25 + 192.0679 C13H8N2+ 1 192.0682 -1.48 + 192.0813 C14H10N+ 1 192.0808 2.88 + 205.0761 C14H9N2+ 1 205.076 0.45 + 206.0839 C14H10N2+ 1 206.0838 0.02 + 207.0916 C14H11N2+ 1 207.0917 -0.17 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.0543 3250714 35 + 80.0495 5845268 63 + 95.049 4091351.2 44 + 135.0917 1817856.8 19 + 142.0294 13770447 150 + 152.0619 13500573 147 + 153.0698 15702081 171 + 165.0699 11152758 122 + 166.065 1783021.4 19 + 167.0729 5358562.5 58 + 178.0781 4039138 44 + 180.0807 91264240 999 + 190.0651 30100376 329 + 192.0679 23370230 255 + 192.0813 11352210 124 + 205.0761 54773392 599 + 206.0839 62111528 679 + 207.0916 57619284 630 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279451.txt b/Eawag/MSBNK-Eawag-EQ00279451.txt new file mode 100644 index 0000000000..90ca3dc904 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279451.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00279451 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min +MS$FOCUSED_ION: BASE_PEAK 421.1552 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0100900000-dfe1cf1af6a1b69a6f00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0067 C5H4ClN2- 2 127.0068 -1.42 + 155.0381 C7H8ClN2- 2 155.0381 -0.64 + 156.0462 C7H9ClN2- 2 156.046 1.27 + 179.0865 C14H11- 1 179.0866 -0.71 + 187.0643 C8H12ClN2O- 1 187.0644 -0.27 + 335.1319 C21H20ClN2- 2 335.132 -0.53 + 363.138 C21H20ClN4- 2 363.1382 -0.57 + 421.1548 C22H22ClN6O- 1 421.1549 -0.33 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 127.0067 1390371 28 + 155.0381 1053994.5 21 + 156.0462 858469.8 17 + 179.0865 2500092.8 51 + 187.0643 2168553.5 44 + 335.1319 2551754 52 + 363.138 846341.6 17 + 421.1548 48724108 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279452.txt b/Eawag/MSBNK-Eawag-EQ00279452.txt new file mode 100644 index 0000000000..6a1aea1412 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279452.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00279452 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min +MS$FOCUSED_ION: BASE_PEAK 421.1552 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-0900000000-896b5958275f73e85aa0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0068 C5H4ClN2- 2 127.0068 -0.4 + 155.0381 C7H8ClN2- 2 155.0381 -0.64 + 156.0461 C7H9ClN2- 2 156.046 0.59 + 157.0537 C7H10ClN2- 2 157.0538 -0.82 + 179.0866 C14H11- 1 179.0866 -0.37 + 185.0488 C8H10ClN2O- 1 185.0487 0.35 + 187.0643 C8H12ClN2O- 1 187.0644 -0.19 + 193.0657 C14H9O- 2 193.0659 -0.82 + 195.0814 C14H11O- 2 195.0815 -0.47 + 272.1449 C20H18N- 1 272.1445 1.59 + 291.0699 C18H12ClN2- 2 291.0694 1.59 + 335.132 C21H20ClN2- 1 335.132 -0.26 + 421.1545 C22H22ClN6O- 1 421.1549 -0.98 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 127.0068 12497402 999 + 155.0381 2775860.5 221 + 156.0461 1962383.8 156 + 157.0537 8021778.5 641 + 179.0866 10992306 878 + 185.0488 272667.7 21 + 187.0643 6271016.5 501 + 193.0657 500768.8 40 + 195.0814 2318050.2 185 + 272.1449 789579.9 63 + 291.0699 249676.4 19 + 335.132 1633224.6 130 + 421.1545 1247650.4 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279453.txt b/Eawag/MSBNK-Eawag-EQ00279453.txt new file mode 100644 index 0000000000..9ca18d2ae2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279453.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00279453 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min +MS$FOCUSED_ION: BASE_PEAK 421.1552 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-7ffe5dfad85681952559 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.999 C4H3ClN2- 2 113.999 -0.36 + 127.0068 C5H4ClN2- 2 127.0068 -0.28 + 156.0459 C7H9ClN2- 2 156.046 -0.29 + 157.0537 C7H10ClN2- 2 157.0538 -0.82 + 179.0865 C14H11- 1 179.0866 -0.45 + 185.0487 C8H10ClN2O- 1 185.0487 0.1 + 187.0644 C8H12ClN2O- 1 187.0644 0.13 + 193.0658 C14H9O- 2 193.0659 -0.66 + 195.0815 C14H11O- 2 195.0815 -0.31 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 113.999 752498 49 + 127.0068 15076614 999 + 156.0459 235313.3 15 + 157.0537 7218985 478 + 179.0865 6496773.5 430 + 185.0487 332031.7 22 + 187.0644 3340008.8 221 + 193.0658 586236.9 38 + 195.0815 1004696.6 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279454.txt b/Eawag/MSBNK-Eawag-EQ00279454.txt new file mode 100644 index 0000000000..f4a8a629c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279454.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00279454 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min +MS$FOCUSED_ION: BASE_PEAK 421.1552 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-159d398e63403379fb02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.9989 C4H3ClN2- 2 113.999 -0.76 + 127.0068 C5H4ClN2- 2 127.0068 -0.46 + 157.0536 C7H10ClN2- 2 157.0538 -1.02 + 179.0865 C14H11- 1 179.0866 -0.62 + 187.0644 C8H12ClN2O- 1 187.0644 0.05 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 113.9989 2081675.1 161 + 127.0068 12869659 999 + 157.0536 4783468 371 + 179.0865 2013346.8 156 + 187.0644 1383883.9 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279455.txt b/Eawag/MSBNK-Eawag-EQ00279455.txt new file mode 100644 index 0000000000..a0b8ad6960 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279455.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00279455 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min +MS$FOCUSED_ION: BASE_PEAK 421.1552 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-e4135e8dd22baba025e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.999 C4H3ClN2- 2 113.999 -0.09 + 127.0068 C5H4ClN2- 2 127.0068 -0.22 + 157.0536 C7H10ClN2- 2 157.0538 -1.21 + 179.0863 C14H11- 1 179.0866 -1.9 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 113.999 2643379.5 279 + 127.0068 9444540 999 + 157.0536 1995395.2 211 + 179.0863 500514.3 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ00279456.txt b/Eawag/MSBNK-Eawag-EQ00279456.txt new file mode 100644 index 0000000000..3b2e55220a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00279456.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00279456 +RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2794 +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187 +CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min +MS$FOCUSED_ION: BASE_PEAK 421.1552 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-b334e4367841373e0c56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.9989 C4H3ClN2- 2 113.999 -0.76 + 127.0068 C5H4ClN2- 2 127.0068 -0.4 + 157.0536 C7H10ClN2- 2 157.0538 -1.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 113.9989 2015036.6 311 + 127.0068 6470416 999 + 157.0536 835922.2 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280901.txt b/Eawag/MSBNK-Eawag-EQ00280901.txt new file mode 100644 index 0000000000..9c1facb031 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280901.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00280901 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014r-0690000000-662b18a2f4a6e6dbebab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.9954 C3H5O3S+ 2 120.9954 0.46 + 139.006 C3H7O4S+ 3 139.006 0.01 + 158.991 C6H4FO2S+ 1 158.9911 -0.55 + 187.0477 C8H6F3N2+ 3 187.0478 -0.13 + 217.0329 C9H10FO3S+ 3 217.0329 -0.1 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 120.9954 128952.8 10 + 139.006 131627 11 + 158.991 595005.9 49 + 187.0477 7919626.5 662 + 217.0329 11949803 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280902.txt b/Eawag/MSBNK-Eawag-EQ00280902.txt new file mode 100644 index 0000000000..cb06487c99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280902.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00280902 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kr-0940000000-ea66655d34166fad929c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0397 C6H6FO+ 1 113.0397 -0.16 + 120.9954 C3H5O3S+ 2 120.9954 0.27 + 123.0353 C6H4FN2+ 2 123.0353 0.15 + 139.006 C3H7O4S+ 2 139.006 0.12 + 142.9962 F4H3O4+ 2 142.9962 0.18 + 158.991 C6H4FO2S+ 1 158.9911 -0.16 + 185.0522 C8H7F2N2O+ 3 185.0521 0.76 + 187.0477 C8H6F3N2+ 3 187.0478 -0.21 + 217.0329 C9H10FO3S+ 3 217.0329 -0.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 113.0397 126373.8 17 + 120.9954 1736171.5 246 + 123.0353 301724.7 42 + 139.006 2176063.2 308 + 142.9962 288601.1 40 + 158.991 3604823.8 511 + 185.0522 157834.5 22 + 187.0477 5629413.5 799 + 217.0329 7038432.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280903.txt b/Eawag/MSBNK-Eawag-EQ00280903.txt new file mode 100644 index 0000000000..f4cb0e2415 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280903.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00280903 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0abi-0900000000-48814fa7dfa4b55df4ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.08 + 71.0292 C4H4F+ 1 71.0292 0.09 + 75.0229 C6H3+ 1 75.0229 0.23 + 79.0179 C5H3O+ 1 79.0178 0.12 + 95.0291 C6H4F+ 1 95.0292 -1 + 111.0442 C6H7O2+ 1 111.0441 1.14 + 113.0397 C6H6FO+ 1 113.0397 -0.16 + 120.9954 C3H5O3S+ 2 120.9954 0.33 + 123.0353 C6H4FN2+ 2 123.0353 -0.16 + 139.006 C3H7O4S+ 2 139.006 0.23 + 142.9963 F4H3O4+ 2 142.9962 0.5 + 158.991 C6H4FO2S+ 1 158.9911 -0.16 + 161.0066 C6H6FO2S+ 2 161.0067 -0.6 + 165.0458 C8H6FN2O+ 3 165.0459 -0.17 + 185.0521 C8H7F2N2O+ 3 185.0521 -0.23 + 187.0477 C8H6F3N2+ 3 187.0478 -0.21 + 217.0329 C9H10FO3S+ 3 217.0329 0.04 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.0229 160829.9 27 + 71.0292 148076.2 25 + 75.0229 81177.1 13 + 79.0179 76107.6 12 + 95.0291 154907.8 26 + 111.0442 71776.3 12 + 113.0397 1370468.2 231 + 120.9954 599798 101 + 123.0353 2511662.2 425 + 139.006 784432.4 132 + 142.9963 593804.9 100 + 158.991 5903002 999 + 161.0066 170723.8 28 + 165.0458 287527.7 48 + 185.0521 1328293.9 224 + 187.0477 3042126 514 + 217.0329 627066.4 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280904.txt b/Eawag/MSBNK-Eawag-EQ00280904.txt new file mode 100644 index 0000000000..96b6a8f64d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280904.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00280904 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022i-1900000000-74fc9c9be4bdfd6302a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.34 + 51.0229 C4H3+ 1 51.0229 0.15 + 71.0291 C4H4F+ 1 71.0292 -0.23 + 75.0229 C6H3+ 1 75.0229 -0.48 + 79.0178 C5H3O+ 1 79.0178 -0.46 + 93.0335 C6H5O+ 1 93.0335 0.14 + 95.0291 C6H4F+ 1 95.0292 -0.44 + 99.0241 C5H4FO+ 1 99.0241 0.23 + 111.0241 C6H4FO+ 1 111.0241 -0.06 + 111.044 C6H7O2+ 1 111.0441 -0.31 + 113.0397 C6H6FO+ 1 113.0397 -0.43 + 115.0013 C5H4FS+ 1 115.0012 0.31 + 118.0527 C7H6N2+ 2 118.0525 0.88 + 123.0353 C6H4FN2+ 2 123.0353 -0.34 + 139.0059 C3H7O4S+ 3 139.006 -0.75 + 142.9962 F4H3O4+ 2 142.9962 -0.03 + 158.991 C6H4FO2S+ 1 158.9911 -0.45 + 161.0067 C6H6FO2S+ 2 161.0067 -0.03 + 165.0458 C8H6FN2O+ 3 165.0459 -0.26 + 167.0414 C8H5F2N2+ 2 167.0415 -1.06 + 185.052 C8H7F2N2O+ 3 185.0521 -0.48 + 187.0476 C8H6F3N2+ 3 187.0478 -0.7 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.0151 130989.1 22 + 51.0229 536225.8 93 + 71.0291 434632.8 75 + 75.0229 341355.2 59 + 79.0178 156752.6 27 + 93.0335 100644.8 17 + 95.0291 298788.3 52 + 99.0241 116551.9 20 + 111.0241 76545.2 13 + 111.044 193572.5 33 + 113.0397 3558021.5 620 + 115.0013 175003.1 30 + 118.0527 132965.6 23 + 123.0353 5732460 999 + 139.0059 88823.7 15 + 142.9962 817022 142 + 158.991 2587885.8 450 + 161.0067 171118.8 29 + 165.0458 593344.1 103 + 167.0414 114777.7 20 + 185.052 2406218.5 419 + 187.0476 1039162.1 181 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280905.txt b/Eawag/MSBNK-Eawag-EQ00280905.txt new file mode 100644 index 0000000000..4c41a5ddfb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280905.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ00280905 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-1900000000-3e5224874709ff97ab36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.8 + 51.023 C4H3+ 1 51.0229 0.52 + 53.0022 C3HO+ 1 53.0022 0.47 + 71.0292 C4H4F+ 1 71.0292 0.09 + 74.0151 C6H2+ 1 74.0151 0 + 75.0229 C6H3+ 1 75.0229 -0.18 + 79.0178 C5H3O+ 1 79.0178 -0.56 + 93.0336 C6H5O+ 1 93.0335 0.88 + 95.0291 C6H4F+ 1 95.0292 -0.28 + 99.0241 C5H4FO+ 1 99.0241 0.69 + 111.024 C6H4FO+ 1 111.0241 -0.81 + 111.0442 C6H7O2+ 1 111.0441 1.2 + 113.0397 C6H6FO+ 1 113.0397 -0.16 + 115.0013 C5H4FS+ 1 115.0012 0.65 + 118.0525 C7H6N2+ 1 118.0525 -0.09 + 123.0353 C6H4FN2+ 2 123.0353 -0.03 + 140.0308 C7H4F2N+ 3 140.0306 1.3 + 142.9962 F4H3O4+ 2 142.9962 0.08 + 158.9911 C6H4FO2S+ 1 158.9911 0.03 + 165.0459 C8H6FN2O+ 3 165.0459 0.02 + 167.0414 C8H5F2N2+ 3 167.0415 -0.51 + 185.0521 C8H7F2N2O+ 3 185.0521 -0.15 + 187.0478 C8H6F3N2+ 3 187.0478 -0.05 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.0151 198119 28 + 51.023 541078.9 77 + 53.0022 81438 11 + 71.0292 688033.1 97 + 74.0151 159799.8 22 + 75.0229 1057469.2 150 + 79.0178 213876.1 30 + 93.0336 136315 19 + 95.0291 597030.7 84 + 99.0241 169082.7 24 + 111.024 79718.7 11 + 111.0442 237077.1 33 + 113.0397 5211463.5 741 + 115.0013 381579.6 54 + 118.0525 297977.5 42 + 123.0353 7017824 999 + 140.0308 108743.1 15 + 142.9962 788995.4 112 + 158.9911 475867.6 67 + 165.0459 545458.7 77 + 167.0414 258252 36 + 185.0521 2484318.2 353 + 187.0478 261206.6 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280906.txt b/Eawag/MSBNK-Eawag-EQ00280906.txt new file mode 100644 index 0000000000..161d0a6734 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280906.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ00280906 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-3900000000-6cd67e636c88bcc0c17a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.34 + 51.023 C4H3+ 1 51.0229 0.74 + 53.0022 C3HO+ 1 53.0022 1.05 + 71.0292 C4H4F+ 1 71.0292 0.09 + 74.0151 C6H2+ 1 74.0151 0.21 + 75.0229 C6H3+ 1 75.0229 -0.18 + 79.0179 C5H3O+ 1 79.0178 0.31 + 83.0295 C5H4F+ 1 83.0292 3.83 + 90.0338 C6H4N+ 1 90.0338 -0.21 + 93.0335 C6H5O+ 1 93.0335 0.22 + 95.0292 C6H4F+ 1 95.0292 0.12 + 99.024 C5H4FO+ 1 99.0241 -0.77 + 111.0242 C6H4FO+ 1 111.0241 0.77 + 111.0441 C6H7O2+ 1 111.0441 0.65 + 113.0397 C6H6FO+ 1 113.0397 -0.16 + 115.0012 C5H4FS+ 1 115.0012 0.11 + 117.0448 C7H5N2+ 1 117.0447 0.45 + 118.0525 C7H6N2+ 1 118.0525 -0.22 + 123.0353 C6H4FN2+ 2 123.0353 -0.03 + 140.0307 C7H4F2N+ 3 140.0306 0.22 + 142.9962 F4H3O4+ 2 142.9962 0.18 + 148.0194 C8H3FNO+ 3 148.0193 0.38 + 148.0307 C12H4+ 3 148.0308 -0.06 + 158.9907 C6H4FO2S+ 2 158.9911 -1.99 + 165.0458 C8H6FN2O+ 3 165.0459 -0.17 + 167.0415 C8H5F2N2+ 3 167.0415 -0.33 + 185.0521 C8H7F2N2O+ 3 185.0521 -0.07 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 50.0151 179792.7 32 + 51.023 433584.6 78 + 53.0022 170547.6 30 + 71.0292 695770.5 125 + 74.0151 331207 59 + 75.0229 2705610.8 489 + 79.0179 193398.2 34 + 83.0295 57057 10 + 90.0338 62036.1 11 + 93.0335 118292 21 + 95.0292 995242.2 180 + 99.024 132684.6 24 + 111.0242 65077.9 11 + 111.0441 194730.6 35 + 113.0397 5034917 910 + 115.0012 505730.6 91 + 117.0448 102156.2 18 + 118.0525 313089.3 56 + 123.0353 5522364 999 + 140.0307 266228.8 48 + 142.9962 556243.5 100 + 148.0194 132120.5 23 + 148.0307 68338.7 12 + 158.9907 67791.1 12 + 165.0458 295485.7 53 + 167.0415 242718.5 43 + 185.0521 1348132.5 243 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280907.txt b/Eawag/MSBNK-Eawag-EQ00280907.txt new file mode 100644 index 0000000000..bebb230169 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280907.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00280907 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-9400000000-947e106b386c59f02445 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.33 + 51.0229 C4H3+ 1 51.0229 -0.23 + 53.0022 C3HO+ 1 53.0022 0.19 + 63.0229 C5H3+ 1 63.0229 -0.36 + 69.0134 C4H2F+ 1 69.0135 -1.18 + 71.0291 C4H4F+ 1 71.0292 -0.44 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 -0.28 + 79.0178 C5H3O+ 1 79.0178 -0.75 + 83.0291 C5H4F+ 1 83.0292 -0.77 + 90.0339 C6H4N+ 1 90.0338 0.55 + 95.0292 C6H4F+ 1 95.0292 0.04 + 100.0182 C7H2N+ 1 100.0182 0.14 + 111.0441 C6H7O2+ 1 111.0441 -0.03 + 113.0397 C6H6FO+ 1 113.0397 -0.09 + 115.0012 C5H4FS+ 1 115.0012 -0.02 + 117.0446 C7H5N2+ 1 117.0447 -0.98 + 118.0525 C7H6N2+ 1 118.0525 -0.35 + 123.0353 C6H4FN2+ 2 123.0353 -0.03 + 140.0306 C7H4F2N+ 2 140.0306 -0.11 + 142.9964 F4H3O4+ 2 142.9962 1.14 + 148.0194 C8H3FNO+ 3 148.0193 0.48 + 148.0307 C12H4+ 3 148.0308 -0.27 + 185.052 C8H7F2N2O+ 3 185.0521 -0.4 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0152 99030.6 12 + 51.0229 224485 27 + 53.0022 281501.8 35 + 63.0229 319688.1 39 + 69.0134 130234.2 16 + 71.0291 492103.2 61 + 74.0151 1462635.8 181 + 75.0229 8030956 999 + 79.0178 104087.5 12 + 83.0291 111633.2 13 + 90.0339 287836.5 35 + 95.0292 1307211.8 162 + 100.0182 246814.8 30 + 111.0441 86081.2 10 + 113.0397 2569292.8 319 + 115.0012 354439.8 44 + 117.0446 98244.6 12 + 118.0525 151556.8 18 + 123.0353 2659784.5 330 + 140.0306 203315.2 25 + 142.9964 89801.1 11 + 148.0194 125989.7 15 + 148.0307 100955.5 12 + 185.052 161290.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280908.txt b/Eawag/MSBNK-Eawag-EQ00280908.txt new file mode 100644 index 0000000000..66c6ea7744 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280908.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00280908 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-85f71108eb367d4eb0ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.34 + 51.023 C4H3+ 1 51.0229 0.59 + 53.0022 C3HO+ 1 53.0022 0.69 + 63.0229 C5H3+ 1 63.0229 0.07 + 69.0135 C4H2F+ 1 69.0135 0.48 + 71.0291 C4H4F+ 1 71.0292 -0.34 + 74.0151 C6H2+ 1 74.0151 0 + 75.0229 C6H3+ 1 75.0229 -0.18 + 83.0292 C5H4F+ 1 83.0292 0.06 + 90.0339 C6H4N+ 1 90.0338 0.81 + 95.0292 C6H4F+ 1 95.0292 0.2 + 100.0181 C7H2N+ 1 100.0182 -0.4 + 113.0397 C6H6FO+ 1 113.0397 -0.16 + 123.0353 C6H4FN2+ 2 123.0353 0.03 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0151 137510.7 13 + 51.023 129219.8 12 + 53.0022 221442 21 + 63.0229 735685.1 70 + 69.0135 393808.7 37 + 71.0291 220306 21 + 74.0151 4229657 407 + 75.0229 10365571 999 + 83.0292 127496.3 12 + 90.0339 217706.1 20 + 95.0292 611980.5 58 + 100.0181 328614.5 31 + 113.0397 766333.3 73 + 123.0353 722703 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280909.txt b/Eawag/MSBNK-Eawag-EQ00280909.txt new file mode 100644 index 0000000000..756049a81d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280909.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00280909 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9000000000-d5af96d3799ab3869c4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.57 + 51.023 C4H3+ 1 51.0229 0.59 + 53.0022 C3HO+ 1 53.0022 0.19 + 63.0229 C5H3+ 1 63.0229 0.13 + 69.0135 C4H2F+ 1 69.0135 -0.19 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 -0.38 + 83.0292 C5H4F+ 1 83.0292 0.34 + 95.0291 C6H4F+ 1 95.0292 -0.52 + 100.0181 C7H2N+ 1 100.0182 -0.78 + 113.0397 C6H6FO+ 1 113.0397 -0.09 + 123.0353 C6H4FN2+ 2 123.0353 -0.41 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0151 208345.7 29 + 51.023 132673.1 18 + 53.0022 93370.1 13 + 63.0229 774906.4 109 + 69.0135 647709.4 91 + 74.0151 7054968 999 + 75.0229 6600745 934 + 83.0292 87733.8 12 + 95.0291 157614 22 + 100.0181 229638.5 32 + 113.0397 174199.6 24 + 123.0353 140696.9 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280951.txt b/Eawag/MSBNK-Eawag-EQ00280951.txt new file mode 100644 index 0000000000..bb89342175 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280951.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00280951 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-60657556c52982e5c5ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0075 C7H6FO2S- 4 173.0078 -1.75 + 185.0323 C5H9F2NO2S- 3 185.0328 -2.56 + 243.0131 C10H8FO4S- 4 243.0133 -0.87 + 255.0387 C11H6F3N2O2- 5 255.0387 -0.1 + 411.043 C18H11F4N2O3S- 1 411.0432 -0.38 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 173.0075 1202966.5 11 + 185.0323 1101600.4 10 + 243.0131 2480117.5 23 + 255.0387 107667584 999 + 411.043 1585965.6 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280952.txt b/Eawag/MSBNK-Eawag-EQ00280952.txt new file mode 100644 index 0000000000..99ae2fd48f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280952.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00280952 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0390000000-d1b650c14d0dd69ba5af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.992 C6H4FO2S- 1 158.9922 -0.84 + 173.0077 C7H6FO2S- 2 173.0078 -0.6 + 184.0379 C9H5F3N- 3 184.038 -0.5 + 185.0331 C5H9F2NO2S- 3 185.0328 1.64 + 243.0134 C10H8FO4S- 3 243.0133 0.51 + 255.0387 C11H6F3N2O2- 5 255.0387 0.02 + 411.0432 C18H11F4N2O3S- 1 411.0432 0 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 158.992 2554971.2 30 + 173.0077 7906284.5 94 + 184.0379 12510543 150 + 185.0331 13959433 167 + 243.0134 1682282 20 + 255.0387 83162072 999 + 411.0432 854224.3 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280953.txt b/Eawag/MSBNK-Eawag-EQ00280953.txt new file mode 100644 index 0000000000..c0228f09c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280953.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00280953 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0910000000-5f0d668c27c0fff16c43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.55 + 78.9859 CH3O2S- 1 78.9859 -0.28 + 95.0303 C6H4F- 1 95.0303 0.92 + 111.0253 C6H4FO- 1 111.0252 0.93 + 158.9921 C6H4FO2S- 1 158.9922 -0.36 + 173.0077 C7H6FO2S- 2 173.0078 -0.34 + 184.0379 C9H5F3N- 3 184.038 -0.25 + 185.0331 C5H9F2NO2S- 3 185.0328 2.06 + 255.0387 C11H6F3N2O2- 5 255.0387 0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.9624 3194852.5 46 + 78.9859 2414558 35 + 95.0303 821081 11 + 111.0253 693099.4 10 + 158.9921 3379847.5 49 + 173.0077 6451437 94 + 184.0379 23594942 344 + 185.0331 68453000 999 + 255.0387 17895674 261 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280954.txt b/Eawag/MSBNK-Eawag-EQ00280954.txt new file mode 100644 index 0000000000..8e3ae85799 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280954.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00280954 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-1900000000-662acb7742db4cf66010 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.73 + 78.9859 CH3O2S- 1 78.9859 -0.08 + 95.0303 C6H4F- 1 95.0303 0.04 + 111.0252 C6H4FO- 1 111.0252 0.45 + 158.992 C6H4FO2S- 1 158.9922 -0.93 + 173.0078 C7H6FO2S- 2 173.0078 0.01 + 184.0379 C9H5F3N- 3 184.038 -0.17 + 185.0331 C5H9F2NO2S- 3 185.0328 1.97 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9624 4461040 56 + 78.9859 5522594.5 70 + 95.0303 1836941.1 23 + 111.0252 1219778.1 15 + 158.992 1195575.5 15 + 173.0078 1547199.5 19 + 184.0379 9831824 124 + 185.0331 78622376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280955.txt b/Eawag/MSBNK-Eawag-EQ00280955.txt new file mode 100644 index 0000000000..43354ec463 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280955.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00280955 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-1900000000-db7446da8156956fd1b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.61 + 78.9859 CH3O2S- 1 78.9859 -0.18 + 95.0302 C6H4F- 1 95.0303 -0.04 + 111.0253 C6H4FO- 1 111.0252 1.28 + 145.0208 C8H2FN2- 3 145.0207 0.49 + 158.0223 C7H3F3N- 3 158.0223 -0.02 + 184.0381 C9H5F3N- 3 184.038 0.74 + 185.0331 C5H9F2NO2S- 3 185.0328 1.97 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9624 7092105.5 90 + 78.9859 7442963.5 94 + 95.0302 2101129.2 26 + 111.0253 1293645 16 + 145.0208 801395.8 10 + 158.0223 1520052.1 19 + 184.0381 3050121.8 38 + 185.0331 78419624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280956.txt b/Eawag/MSBNK-Eawag-EQ00280956.txt new file mode 100644 index 0000000000..caa99a34eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280956.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00280956 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-2900000000-4a276e280df2aacc30c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.31 + 78.9859 CH3O2S- 1 78.9859 0.01 + 95.0303 C6H4F- 1 95.0303 0.68 + 98.0036 C7N- 1 98.0036 -0.52 + 111.0253 C6H4FO- 1 111.0252 1.14 + 115.0303 C7H3N2- 1 115.0302 0.84 + 118.01 C7HFN- 2 118.0099 1.38 + 125.0146 C8HN2- 2 125.0145 0.77 + 130.0169 C7H2N2O- 1 130.0173 -2.6 + 138.016 C7H2F2N- 2 138.0161 -0.49 + 145.0207 C8H2FN2- 3 145.0207 -0.03 + 158.0222 C7H3F3N- 3 158.0223 -0.4 + 165.0268 C8H3F2N2- 2 165.027 -1.09 + 185.0332 C5H9F2NO2S- 3 185.0328 2.14 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 63.9624 8486484 196 + 78.9859 5306462 123 + 95.0303 1136172.6 26 + 98.0036 1216353.8 28 + 111.0253 849229.2 19 + 115.0303 1638225.6 38 + 118.01 828841.4 19 + 125.0146 1219809.6 28 + 130.0169 646757.5 15 + 138.016 810036.4 18 + 145.0207 2646126.5 61 + 158.0222 3180910.5 73 + 165.0268 946131.4 21 + 185.0332 43050708 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280957.txt b/Eawag/MSBNK-Eawag-EQ00280957.txt new file mode 100644 index 0000000000..4c621af872 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280957.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00280957 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9600000000-797b2c5e816daa8e730c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -3.9 + 63.9624 O2S- 1 63.9624 -0.55 + 68.9958 CF3- 1 68.9958 0.14 + 74.0036 C5N- 1 74.0036 0.18 + 78.9859 CH3O2S- 1 78.9859 -0.08 + 88.0193 C6H2N- 1 88.0193 0.32 + 89.0146 C5HN2- 1 89.0145 1.43 + 95.0304 C6H4F- 1 95.0303 1.8 + 98.0036 C7N- 1 98.0036 0.18 + 111.0256 C6H4FO- 1 111.0252 3.96 + 115.0303 C7H3N2- 2 115.0302 1.11 + 118.01 C7HFN- 3 118.0099 0.99 + 125.0145 C8HN2- 1 125.0145 0.22 + 130.0173 C7H2N2O- 1 130.0173 0.22 + 138.016 C7H2F2N- 2 138.0161 -0.49 + 145.0207 C8H2FN2- 2 145.0207 -0.25 + 158.0223 C7H3F3N- 3 158.0223 -0.11 + 165.0274 C8H3F2N2- 3 165.027 2.52 + 185.0331 C5H9F2NO2S- 3 185.0328 2.06 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 50.0034 398740.5 26 + 63.9624 14943086 999 + 68.9958 850767.8 56 + 74.0036 1408665.5 94 + 78.9859 2025227.8 135 + 88.0193 382698.6 25 + 89.0146 223538.1 14 + 95.0304 290705.1 19 + 98.0036 3219580.5 215 + 111.0256 231692.2 15 + 115.0303 2931822.2 196 + 118.01 2313504 154 + 125.0145 1102808.8 73 + 130.0173 627062.1 41 + 138.016 882368.7 58 + 145.0207 1822140.6 121 + 158.0223 1636165.2 109 + 165.0274 252095.2 16 + 185.0331 5113221 341 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280958.txt b/Eawag/MSBNK-Eawag-EQ00280958.txt new file mode 100644 index 0000000000..66716301b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280958.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00280958 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9100000000-b0c060473833752d13de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.37 + 63.9624 O2S- 1 63.9624 -0.37 + 64.0193 C4H2N- 1 64.0193 0.46 + 68.9958 CF3- 1 68.9958 0.25 + 74.0036 C5N- 1 74.0036 0.07 + 78.986 CH3O2S- 1 78.9859 0.59 + 89.0146 C5HN2- 1 89.0145 1.17 + 98.0036 C7N- 1 98.0036 -0.05 + 115.0303 C7H3N2- 1 115.0302 0.84 + 118.01 C7HFN- 2 118.0099 1.58 + 125.0146 C8HN2- 1 125.0145 0.46 + 185.0333 C5H9F2NO2S- 3 185.0328 2.96 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0035 671785.6 52 + 63.9624 12843849 999 + 64.0193 858066.1 66 + 68.9958 517101.2 40 + 74.0036 1402908.2 109 + 78.986 354237.8 27 + 89.0146 199124.9 15 + 98.0036 2577723 200 + 115.0303 1643739.5 127 + 118.01 729342.8 56 + 125.0146 173331.5 13 + 185.0333 129798.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00280959.txt b/Eawag/MSBNK-Eawag-EQ00280959.txt new file mode 100644 index 0000000000..b8c8c12494 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00280959.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00280959 +RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2809 +CH$NAME: Bicalutamide +CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H14F4N2O4S +CH$EXACT_MASS: 430.0610408 +CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F +CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) +CH$LINK: CAS 90357-06-5 +CH$LINK: CHEBI 91617 +CH$LINK: PUBCHEM CID:2375 +CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2284 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min +MS$FOCUSED_ION: BASE_PEAK 429.0536 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-e7c0c18180247567d65d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.21 + 63.9624 O2S- 1 63.9624 -0.37 + 64.0192 C4H2N- 1 64.0193 -0.62 + 68.9958 CF3- 1 68.9958 0.8 + 74.0036 C5N- 1 74.0036 -0.34 + 89.0146 C5HN2- 1 89.0145 0.91 + 98.0037 C7N- 1 98.0036 0.34 + 115.0303 C7H3N2- 2 115.0302 1.17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0035 624300.2 64 + 63.9624 9716057 999 + 64.0192 858735.1 88 + 68.9958 236624.8 24 + 74.0036 821685.9 84 + 89.0146 161204.1 16 + 98.0037 1604064.6 164 + 115.0303 432273.9 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293301.txt b/Eawag/MSBNK-Eawag-EQ00293301.txt new file mode 100644 index 0000000000..d830a28dca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293301.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00293301 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-0900000000-27fb62ff7673aa656ab5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0167 C4H5N2S+ 1 113.0168 -1.06 + 131.9669 C4H3ClNS+ 1 131.9669 -0.56 + 146.9775 C4H4ClN2S+ 1 146.9778 -2.07 + 168.0463 C6H8N4S+ 1 168.0464 -0.81 + 169.0541 C6H9N4S+ 1 169.0542 -1.06 + 174.9723 C5H4ClN2OS+ 1 174.9727 -2.37 + 204.023 C6H9ClN4S+ 1 204.0231 -0.49 + 206.0148 C6H9ClN3OS+ 1 206.0149 -0.56 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 113.0167 949366.8 30 + 131.9669 23272468 748 + 146.9775 334050.6 10 + 168.0463 9268320 297 + 169.0541 31076978 999 + 174.9723 450367.9 14 + 204.023 1389592.2 44 + 206.0148 1816239.2 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293302.txt b/Eawag/MSBNK-Eawag-EQ00293302.txt new file mode 100644 index 0000000000..9d169a03b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293302.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00293302 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-0900000000-f25f7e2fde10c4af47a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0058 C3H4NS+ 1 86.0059 -0.59 + 110.0713 C5H8N3+ 1 110.0713 -0.16 + 113.0167 C4H5N2S+ 1 113.0168 -0.52 + 131.9669 C4H3ClNS+ 1 131.9669 -0.1 + 146.9781 C4H4ClN2S+ 1 146.9778 1.88 + 147.9859 C4H5ClN2S+ 1 147.9856 1.89 + 168.0463 C6H8N4S+ 1 168.0464 -0.45 + 169.0541 C6H9N4S+ 1 169.0542 -0.61 + 172.9804 C5H4ClN3S+ 1 172.9809 -2.99 + 174.9728 C5H4ClN2OS+ 1 174.9727 0.15 + 204.023 C6H9ClN4S+ 1 204.0231 -0.49 + 206.0156 C6H9ClN3OS+ 1 206.0149 3 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 86.0058 439053.2 16 + 110.0713 1593189 59 + 113.0167 3553444 131 + 131.9669 24866150 922 + 146.9781 597634.5 22 + 147.9859 360845.2 13 + 168.0463 6661454.5 247 + 169.0541 26928250 999 + 172.9804 433213.7 16 + 174.9728 924215.3 34 + 204.023 560085.9 20 + 206.0156 464970.9 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293303.txt b/Eawag/MSBNK-Eawag-EQ00293303.txt new file mode 100644 index 0000000000..37b79c7c87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293303.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00293303 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02ai-0900000000-c5b63f3259a633bf7ec9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0447 C2H5N2+ 1 57.0447 -0.47 + 70.9949 C3H3S+ 1 70.995 -1.52 + 86.0058 C3H4NS+ 1 86.0059 -0.86 + 110.0713 C5H8N3+ 1 110.0713 -0.09 + 111.0791 C5H9N3+ 1 111.0791 -0.04 + 113.0167 C4H5N2S+ 1 113.0168 -0.52 + 119.9669 C3H3ClNS+ 2 119.9669 0.01 + 127.0199 C4H5N3S+ 1 127.0199 0.34 + 131.9669 C4H3ClNS+ 1 131.9669 -0.33 + 142.0434 C5H8N3S+ 1 142.0433 0.74 + 146.9776 C4H4ClN2S+ 1 146.9778 -1.24 + 147.9855 C4H5ClN2S+ 1 147.9856 -1 + 153.0231 C5H5N4S+ 1 153.0229 1.32 + 168.0463 C6H8N4S+ 1 168.0464 -0.54 + 169.0541 C6H9N4S+ 1 169.0542 -0.61 + 172.9809 C5H4ClN3S+ 1 172.9809 0.18 + 174.9725 C5H4ClN2OS+ 1 174.9727 -1.33 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0447 514387.8 15 + 70.9949 763472.4 23 + 86.0058 915713.5 28 + 110.0713 8046139 250 + 111.0791 2037915 63 + 113.0167 12001716 373 + 119.9669 438158.4 13 + 127.0199 506909.8 15 + 131.9669 32124726 999 + 142.0434 743689.4 23 + 146.9776 1158188.9 36 + 147.9855 1083944.9 33 + 153.0231 455467.6 14 + 168.0463 3285758.5 102 + 169.0541 22097944 687 + 172.9809 386402.7 12 + 174.9725 1091121.1 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293304.txt b/Eawag/MSBNK-Eawag-EQ00293304.txt new file mode 100644 index 0000000000..b664c9c2ee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293304.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00293304 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03e9-0900000000-deb44695158b71f6190e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.15 + 57.0447 C2H5N2+ 1 57.0447 -0.27 + 69.0447 C3H5N2+ 1 69.0447 -0.63 + 70.995 C3H3S+ 1 70.995 -0.66 + 86.0059 C3H4NS+ 1 86.0059 -0.24 + 96.0555 C4H6N3+ 1 96.0556 -1.4 + 110.0713 C5H8N3+ 1 110.0713 -0.09 + 111.0791 C5H9N3+ 1 111.0791 -0.32 + 113.0167 C4H5N2S+ 1 113.0168 -0.59 + 119.9671 C3H3ClNS+ 1 119.9669 1.48 + 125.0823 C5H9N4+ 1 125.0822 0.88 + 127.0197 C4H5N3S+ 1 127.0199 -1.34 + 131.9669 C4H3ClNS+ 1 131.9669 -0.33 + 132.9746 C4H4ClNS+ 1 132.9747 -0.77 + 142.0433 C5H8N3S+ 1 142.0433 -0.33 + 146.9777 C4H4ClN2S+ 1 146.9778 -0.62 + 147.9856 C4H5ClN2S+ 1 147.9856 -0.18 + 153.0228 C5H5N4S+ 1 153.0229 -0.67 + 167.0384 C6H7N4S+ 1 167.0386 -0.92 + 168.0463 C6H8N4S+ 1 168.0464 -0.9 + 169.0541 C6H9N4S+ 1 169.0542 -0.61 + 174.9728 C5H4ClN2OS+ 1 174.9727 0.33 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 54.0338 705346 25 + 57.0447 1167958.1 41 + 69.0447 379962.7 13 + 70.995 3204705.8 114 + 86.0059 1790194 63 + 96.0555 342874.9 12 + 110.0713 11821734 422 + 111.0791 6511987.5 232 + 113.0167 17136556 612 + 119.9671 585140.4 20 + 125.0823 285920.2 10 + 127.0197 348283 12 + 131.9669 27962010 999 + 132.9746 486996.9 17 + 142.0433 1314049.5 46 + 146.9777 1497882.2 53 + 147.9856 824049.6 29 + 153.0228 682189.4 24 + 167.0384 650243.8 23 + 168.0463 733323.9 26 + 169.0541 8203763.5 293 + 174.9728 845831.7 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293305.txt b/Eawag/MSBNK-Eawag-EQ00293305.txt new file mode 100644 index 0000000000..823fee8324 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293305.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00293305 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03e9-2900000000-dddf8165ae5a7340ac8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.01 + 55.0416 C3H5N+ 1 55.0417 -0.32 + 57.0447 C2H5N2+ 1 57.0447 -0.47 + 58.995 C2H3S+ 1 58.995 0.04 + 69.0447 C3H5N2+ 1 69.0447 -0.29 + 70.995 C3H3S+ 1 70.995 -0.66 + 81.0448 C4H5N2+ 1 81.0447 1.2 + 83.0603 C4H7N2+ 1 83.0604 -1.05 + 86.0059 C3H4NS+ 1 86.0059 -0.51 + 87.9948 C3H3ClN+ 2 87.9949 -0.9 + 96.0555 C4H6N3+ 1 96.0556 -0.84 + 97.0396 C4H5N2O+ 1 97.0396 -0.26 + 108.0557 C5H6N3+ 1 108.0556 1 + 110.0713 C5H8N3+ 1 110.0713 -0.16 + 111.0791 C5H9N3+ 1 111.0791 -0.25 + 113.0167 C4H5N2S+ 1 113.0168 -0.45 + 119.9668 C3H3ClNS+ 2 119.9669 -1 + 126.0118 C4H4N3S+ 1 126.012 -1.85 + 131.9669 C4H3ClNS+ 1 131.9669 -0.21 + 132.9747 C4H4ClNS+ 1 132.9747 -0.2 + 142.0434 C5H8N3S+ 1 142.0433 0.2 + 146.9779 C4H4ClN2S+ 1 146.9778 0.21 + 147.986 C4H5ClN2S+ 1 147.9856 2.3 + 153.0231 C5H5N4S+ 1 153.0229 0.73 + 167.0385 C6H7N4S+ 1 167.0386 -0.56 + 169.054 C6H9N4S+ 1 169.0542 -1.33 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 54.0338 1282374.6 74 + 55.0416 217688.6 12 + 57.0447 1585133.9 91 + 58.995 226044.9 13 + 69.0447 891109.8 51 + 70.995 5972421.5 344 + 81.0448 222692.4 12 + 83.0603 510478 29 + 86.0059 2894371.8 167 + 87.9948 545401.6 31 + 96.0555 1206756.1 69 + 97.0396 220491.5 12 + 108.0557 332928.3 19 + 110.0713 9166859 529 + 111.0791 6091932.5 351 + 113.0167 14252714 823 + 119.9668 796954.6 46 + 126.0118 408160.1 23 + 131.9669 17295908 999 + 132.9747 1013688.8 58 + 142.0434 678755.4 39 + 146.9779 989431.6 57 + 147.986 190774.5 11 + 153.0231 513453.1 29 + 167.0385 326121.3 18 + 169.054 1651303.1 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293306.txt b/Eawag/MSBNK-Eawag-EQ00293306.txt new file mode 100644 index 0000000000..d0f6d58677 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293306.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ00293306 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-6900000000-78e2ebb3b3c03bc00d04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.29 + 55.0416 C3H5N+ 1 55.0417 -0.94 + 56.0495 C3H6N+ 1 56.0495 -0.15 + 57.0447 C2H5N2+ 1 57.0447 -0.2 + 57.9871 C2H2S+ 1 57.9872 -0.94 + 58.995 C2H3S+ 1 58.995 -0.67 + 59.9902 CH2NS+ 1 59.9902 -1.57 + 61.9792 CHClN+ 1 61.9792 -0.85 + 63.9947 CH3ClN+ 1 63.9949 -2.21 + 68.0369 C3H4N2+ 1 68.0369 -0.71 + 68.0493 C4H6N+ 1 68.0495 -1.87 + 69.0447 C3H5N2+ 1 69.0447 -0.29 + 69.0573 C4H7N+ 1 69.0573 -0.33 + 70.995 C3H3S+ 1 70.995 -0.55 + 71.9902 C2H2NS+ 1 71.9902 -0.65 + 78.9402 CClS+ 1 78.9404 -2.72 + 81.0448 C4H5N2+ 1 81.0447 0.54 + 82.0525 C4H6N2+ 1 82.0525 -0.27 + 83.0604 C4H7N2+ 1 83.0604 0.42 + 83.9903 C3H2NS+ 1 83.9902 0.78 + 86.0058 C3H4NS+ 1 86.0059 -0.59 + 96.0556 C4H6N3+ 1 96.0556 -0.29 + 97.0397 C4H5N2O+ 2 97.0396 0.14 + 98.0058 C4H4NS+ 1 98.0059 -0.49 + 98.0712 C4H8N3+ 1 98.0713 -0.96 + 99.0012 C3H3N2S+ 1 99.0011 0.13 + 101.0167 C3H5N2S+ 1 101.0168 -1.13 + 108.0559 C5H6N3+ 1 108.0556 2.56 + 110.0713 C5H8N3+ 1 110.0713 -0.02 + 111.0791 C5H9N3+ 1 111.0791 -0.18 + 113.0167 C4H5N2S+ 1 113.0168 -0.59 + 119.967 C3H3ClNS+ 2 119.9669 0.52 + 126.0119 C4H4N3S+ 1 126.012 -1.37 + 131.9669 C4H3ClNS+ 1 131.9669 -0.33 + 132.9746 C4H4ClNS+ 1 132.9747 -1.34 + 142.0432 C5H8N3S+ 1 142.0433 -1.09 + 146.9777 C4H4ClN2S+ 1 146.9778 -0.62 + 153.0231 C5H5N4S+ 1 153.0229 1.02 + 169.0543 C6H9N4S+ 1 169.0542 0.2 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 54.0338 2090336.2 205 + 55.0416 525526.1 51 + 56.0495 310901.1 30 + 57.0447 2456764 242 + 57.9871 144110.8 14 + 58.995 682651.2 67 + 59.9902 343341.7 33 + 61.9792 253162.8 24 + 63.9947 128621.4 12 + 68.0369 276031 27 + 68.0493 180363.1 17 + 69.0447 1615820.6 159 + 69.0573 201027.7 19 + 70.995 7037937.5 693 + 71.9902 210921.3 20 + 78.9402 510699.5 50 + 81.0448 368968.9 36 + 82.0525 355912.9 35 + 83.0604 924456.1 91 + 83.9903 173945.8 17 + 86.0058 4914114 484 + 96.0556 2805973 276 + 97.0397 314733 31 + 98.0058 284291.2 28 + 98.0712 295144.9 29 + 99.0012 333638.1 32 + 101.0167 172259.2 16 + 108.0559 364189.7 35 + 110.0713 6903625 680 + 111.0791 5303160 522 + 113.0167 9937950 978 + 119.967 849812.4 83 + 126.0119 425314.9 41 + 131.9669 10141198 999 + 132.9746 857266.1 84 + 142.0432 326248.1 32 + 146.9777 595362.6 58 + 153.0231 324361.2 31 + 169.0543 179266.3 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293307.txt b/Eawag/MSBNK-Eawag-EQ00293307.txt new file mode 100644 index 0000000000..3b7ecf4c9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293307.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ00293307 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ntj-9200000000-a0611c4788d5d96440e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -0.49 + 54.0338 C3H4N+ 1 54.0338 -0.2 + 55.029 C2H3N2+ 1 55.0291 -0.97 + 55.0416 C3H5N+ 1 55.0417 -0.32 + 56.0495 C3H6N+ 1 56.0495 -0.36 + 57.0447 C2H5N2+ 1 57.0447 -0.13 + 57.9871 C2H2S+ 1 57.9872 -0.81 + 58.995 C2H3S+ 1 58.995 0.04 + 59.9664 COS+ 1 59.9664 -0.71 + 59.9903 CH2NS+ 1 59.9902 0.09 + 61.9792 CHClN+ 1 61.9792 0.75 + 68.0368 C3H4N2+ 1 68.0369 -1.83 + 68.0494 C4H6N+ 1 68.0495 -0.41 + 68.9793 C3HS+ 1 68.9793 -1.07 + 69.0447 C3H5N2+ 1 69.0447 -0.18 + 70.995 C3H3S+ 1 70.995 -0.55 + 71.9902 C2H2NS+ 1 71.9902 -0.33 + 78.9403 CClS+ 1 78.9404 -1.37 + 81.0445 C4H5N2+ 1 81.0447 -2.19 + 82.0525 C4H6N2+ 1 82.0525 -1.11 + 83.0479 C3H5N3+ 1 83.0478 1.19 + 83.0604 C4H7N2+ 1 83.0604 -0.04 + 83.9903 C3H2NS+ 1 83.9902 1.05 + 86.0059 C3H4NS+ 1 86.0059 -0.51 + 87.995 C3H3ClN+ 1 87.9949 1.44 + 95.9902 C4H2NS+ 1 95.9902 -0.28 + 96.0556 C4H6N3+ 1 96.0556 -0.21 + 97.0397 C4H5N2O+ 2 97.0396 0.22 + 98.0059 C4H4NS+ 1 98.0059 0.52 + 99.0011 C3H3N2S+ 1 99.0011 -0.18 + 108.0554 C5H6N3+ 1 108.0556 -1.61 + 110.0713 C5H8N3+ 1 110.0713 -0.02 + 111.079 C5H9N3+ 1 111.0791 -0.59 + 113.0168 C4H5N2S+ 1 113.0168 -0.25 + 126.0121 C4H4N3S+ 1 126.012 0.15 + 131.9669 C4H3ClNS+ 1 131.9669 0.13 + 132.9754 C4H4ClNS+ 1 132.9747 4.85 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 52.0181 219929.6 45 + 54.0338 3139773.5 650 + 55.029 193719.8 40 + 55.0416 707381 146 + 56.0495 425961.5 88 + 57.0447 2434444 504 + 57.9871 279901.9 58 + 58.995 1245012.5 257 + 59.9664 355100.8 73 + 59.9903 855441.9 177 + 61.9792 581677.4 120 + 68.0368 302125.2 62 + 68.0494 196008.1 40 + 68.9793 291499.3 60 + 69.0447 1621023.5 335 + 70.995 4309417.5 892 + 71.9902 382254.3 79 + 78.9403 557468.1 115 + 81.0445 346462.3 71 + 82.0525 137667.4 28 + 83.0479 151157.6 31 + 83.0604 704198.8 145 + 83.9903 735559.4 152 + 86.0059 4820974.5 999 + 87.995 502527.1 104 + 95.9902 160361.1 33 + 96.0556 3098279 642 + 97.0397 492691.8 102 + 98.0059 486189 100 + 99.0011 230513.2 47 + 108.0554 272583.1 56 + 110.0713 2957802.2 612 + 111.079 778462.8 161 + 113.0168 1962080.8 406 + 126.0121 177697.4 36 + 131.9669 1576640.1 326 + 132.9754 398030.9 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293308.txt b/Eawag/MSBNK-Eawag-EQ00293308.txt new file mode 100644 index 0000000000..1ec7948d56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293308.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ00293308 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.165 min +MS$FOCUSED_ION: BASE_PEAK 250.016 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pb9-9000000000-8795b5da6a890b522f6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.54 + 54.0338 C3H4N+ 1 54.0338 -0.13 + 55.029 C2H3N2+ 1 55.0291 -2.14 + 55.0416 C3H5N+ 1 55.0417 -0.32 + 56.0494 C3H6N+ 1 56.0495 -0.56 + 56.9794 C2HS+ 1 56.9793 1.34 + 57.0447 C2H5N2+ 1 57.0447 -0.2 + 57.9871 C2H2S+ 1 57.9872 -1.47 + 58.995 C2H3S+ 1 58.995 -0.67 + 59.9664 COS+ 1 59.9664 -0.4 + 59.9902 CH2NS+ 1 59.9902 -0.17 + 61.9791 CHClN+ 1 61.9792 -1.03 + 67.029 C3H3N2+ 1 67.0291 -1.71 + 68.0368 C3H4N2+ 1 68.0369 -1.27 + 68.0493 C4H6N+ 1 68.0495 -2.43 + 68.9793 C3HS+ 1 68.9793 -0.19 + 69.0447 C3H5N2+ 1 69.0447 -0.51 + 70.995 C3H3S+ 1 70.995 -0.23 + 71.9902 C2H2NS+ 1 71.9902 -0.44 + 78.9403 CClS+ 1 78.9404 -1.56 + 81.0446 C4H5N2+ 1 81.0447 -1.9 + 83.0475 C3H5N3+ 1 83.0478 -3.77 + 83.0605 C4H7N2+ 1 83.0604 1.43 + 83.9902 C3H2NS+ 1 83.9902 -0.13 + 86.0058 C3H4NS+ 1 86.0059 -0.68 + 87.995 C3H3ClN+ 1 87.9949 1.88 + 96.0556 C4H6N3+ 1 96.0556 -0.29 + 97.0395 C4H5N2O+ 1 97.0396 -1.59 + 98.006 C4H4NS+ 1 98.0059 1.22 + 108.0555 C5H6N3+ 1 108.0556 -1.4 + 110.0713 C5H8N3+ 1 110.0713 0.19 + 113.0166 C4H5N2S+ 1 113.0168 -1.4 + 119.9666 C3H3ClNS+ 2 119.9669 -2.66 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 52.0182 428697.5 136 + 54.0338 3128897.8 999 + 55.029 227303.8 72 + 55.0416 532420.4 169 + 56.0494 208467.3 66 + 56.9794 371234.1 118 + 57.0447 2490190 795 + 57.9871 537366.7 171 + 58.995 1492422.5 476 + 59.9664 476593 152 + 59.9902 1142248.2 364 + 61.9791 756337.8 241 + 67.029 221978.2 70 + 68.0368 361529.7 115 + 68.0493 71668.3 22 + 68.9793 395623.4 126 + 69.0447 1041797.2 332 + 70.995 1825621.2 582 + 71.9902 340102 108 + 78.9403 1080793.9 345 + 81.0446 198300 63 + 83.0475 124454.9 39 + 83.0605 347963.6 111 + 83.9902 914212.8 291 + 86.0058 2555985.5 816 + 87.995 225909 72 + 96.0556 1590230.1 507 + 97.0395 282441 90 + 98.006 437875.2 139 + 108.0555 153743 49 + 110.0713 884446.4 282 + 113.0166 274763 87 + 119.9666 155650.3 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293351.txt b/Eawag/MSBNK-Eawag-EQ00293351.txt new file mode 100644 index 0000000000..b553773415 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293351.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00293351 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9210000000-16e5de4420c4e38c44b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.59 + 57.9756 CNS- 1 57.9757 -1.13 + 61.0043 HN2O2- 1 61.0044 -0.81 + 95.025 C4H3N2O- 1 95.0251 -1.08 + 111.0023 C4H3N2S- 1 111.0022 0.71 + 165.024 C6H5N4S- 1 165.024 -0.21 + 166.0317 C6H6N4S- 1 166.0319 -0.82 + 168.0236 C6H6N3OS- 1 168.0237 -0.34 + 195.022 C6H5N5OS- 1 195.022 -0.22 + 248.0014 C6H7ClN5O2S- 1 248.0014 -0.14 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0301 353981.8 10 + 57.9756 34746848 999 + 61.0043 1254631.6 36 + 95.025 389400.7 11 + 111.0023 2627927 75 + 165.024 2386822 68 + 166.0317 2000736.5 57 + 168.0236 645130.6 18 + 195.022 887625.6 25 + 248.0014 4943191 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293352.txt b/Eawag/MSBNK-Eawag-EQ00293352.txt new file mode 100644 index 0000000000..35bce44cee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293352.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00293352 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9200000000-b6acbd485a3d7fe28cf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.93 + 57.9756 CNS- 1 57.9757 -1.26 + 61.0043 HN2O2- 1 61.0044 -0.88 + 95.0251 C4H3N2O- 2 95.0251 0.36 + 111.0022 C4H3N2S- 1 111.0022 0.02 + 117.9524 C3HClNS- 1 117.9524 0.28 + 150.0007 C5H2N4S- 1 150.0006 0.71 + 151.0085 C5H3N4S- 1 151.0084 0.54 + 165.024 C6H5N4S- 1 165.024 -0.49 + 166.0319 C6H6N4S- 1 166.0319 0.46 + 168.0239 C6H6N3OS- 1 168.0237 1.02 + 195.0212 C6H5N5OS- 1 195.022 -4.06 + 248.0011 C6H7ClN5O2S- 1 248.0014 -1.55 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0301 729562.2 21 + 57.9756 34193136 999 + 61.0043 1438033.5 42 + 95.0251 568802.6 16 + 111.0022 1906492.4 55 + 117.9524 352059.1 10 + 150.0007 512620.7 14 + 151.0085 542302.6 15 + 165.024 3447406 100 + 166.0319 731738.1 21 + 168.0239 343955.8 10 + 195.0212 372596.9 10 + 248.0011 450038.6 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293353.txt b/Eawag/MSBNK-Eawag-EQ00293353.txt new file mode 100644 index 0000000000..5d607fd100 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293353.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00293353 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9200000000-b9360dc78911a6c88846 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.66 + 57.9756 CNS- 1 57.9757 -1.26 + 61.0043 HN2O2- 1 61.0044 -0.69 + 95.0251 C4H3N2O- 1 95.0251 -0.28 + 111.0023 C4H3N2S- 1 111.0022 0.71 + 117.9524 C3HClNS- 1 117.9524 0.15 + 150.0006 C5H2N4S- 1 150.0006 0 + 151.0084 C5H3N4S- 1 151.0084 0.24 + 165.0239 C6H5N4S- 1 165.024 -0.95 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0301 1146190.8 38 + 57.9756 29391764 999 + 61.0043 1633133.1 55 + 95.0251 438549.7 14 + 111.0023 1435402.9 48 + 117.9524 610174.2 20 + 150.0006 1804616.4 61 + 151.0084 389906.1 13 + 165.0239 3210238.8 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293354.txt b/Eawag/MSBNK-Eawag-EQ00293354.txt new file mode 100644 index 0000000000..6a25d1a80e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293354.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00293354 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-5d4601fd3b30c5bd9f93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.31 + 57.9756 CNS- 1 57.9757 -1.19 + 61.0043 HN2O2- 1 61.0044 -0.5 + 95.025 C4H3N2O- 1 95.0251 -0.52 + 111.0023 C4H3N2S- 1 111.0022 0.85 + 117.9525 C3HClNS- 1 117.9524 1.32 + 150.0006 C5H2N4S- 1 150.0006 0 + 165.024 C6H5N4S- 1 165.024 -0.3 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0301 1470424.6 53 + 57.9756 27663586 999 + 61.0043 1556822.4 56 + 95.025 280457.5 10 + 111.0023 1130970.8 40 + 117.9525 695546.6 25 + 150.0006 2543714 91 + 165.024 1400969 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293355.txt b/Eawag/MSBNK-Eawag-EQ00293355.txt new file mode 100644 index 0000000000..05d277f08a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293355.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00293355 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-8ca2bca2cae50f0c0552 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.66 + 56.9804 C2HS- 1 56.9804 -1.23 + 57.9756 CNS- 1 57.9757 -1.26 + 61.0043 HN2O2- 1 61.0044 -0.62 + 92.0257 C4H2N3- 1 92.0254 2.61 + 111.0024 C4H3N2S- 1 111.0022 0.98 + 117.9524 C3HClNS- 1 117.9524 0.61 + 148.9926 C5HN4S- 1 148.9927 -0.65 + 150.0005 C5H2N4S- 1 150.0006 -0.41 + 165.0242 C6H5N4S- 1 165.024 0.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0301 1478039.1 61 + 56.9804 374983.5 15 + 57.9756 23848658 999 + 61.0043 1212159.5 50 + 92.0257 303496.6 12 + 111.0024 813392.6 34 + 117.9524 499499.7 20 + 148.9926 440188.7 18 + 150.0005 1700524 71 + 165.0242 376165.2 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293356.txt b/Eawag/MSBNK-Eawag-EQ00293356.txt new file mode 100644 index 0000000000..3e7b91a596 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293356.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00293356 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-e54a4a28436cd6cdaa8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -2.07 + 56.9804 C2HS- 1 56.9804 -0.83 + 57.9756 CNS- 1 57.9757 -1.52 + 61.0043 HN2O2- 1 61.0044 -1.19 + 92.0254 C4H2N3- 1 92.0254 -0.13 + 111.0023 C4H3N2S- 1 111.0022 0.78 + 148.9924 C5HN4S- 1 148.9927 -2.09 + 150.0005 C5H2N4S- 1 150.0006 -0.51 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0301 1152228.1 49 + 56.9804 673043.6 28 + 57.9756 23367298 999 + 61.0043 1004971.9 42 + 92.0254 278052.1 11 + 111.0023 444224.8 18 + 148.9924 475831.3 20 + 150.0005 624589.6 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293357.txt b/Eawag/MSBNK-Eawag-EQ00293357.txt new file mode 100644 index 0000000000..7002841271 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293357.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00293357 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-c8927c2a046f100c3f1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.73 + 56.9803 C2HS- 1 56.9804 -1.9 + 57.9756 CNS- 1 57.9757 -1.39 + 61.0044 HN2O2- 1 61.0044 0 + 79.0177 C3HN3- 1 79.0176 0.85 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0301 777685.8 45 + 56.9803 991769.8 57 + 57.9756 17179298 999 + 61.0044 292246.4 16 + 79.0177 271481.5 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293358.txt b/Eawag/MSBNK-Eawag-EQ00293358.txt new file mode 100644 index 0000000000..27d589fc1d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293358.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00293358 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-fad37b96ae1151755afa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.73 + 56.9804 C2HS- 1 56.9804 -1.3 + 57.9756 CNS- 1 57.9757 -1.19 + 79.0177 C3HN3- 1 79.0176 1.72 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0301 364934.4 27 + 56.9804 1174158.4 86 + 57.9756 13495728 999 + 79.0177 142391.4 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293359.txt b/Eawag/MSBNK-Eawag-EQ00293359.txt new file mode 100644 index 0000000000..b439276a8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293359.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00293359 +RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2933 +CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.0087232 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.147 min +MS$FOCUSED_ION: BASE_PEAK 248.0014 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-1fc57d360e82069cf4fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.9804 C2HS- 1 56.9804 -1.63 + 57.9756 CNS- 1 57.9757 -1.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 56.9804 1479397.6 152 + 57.9756 9718467 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293601.txt b/Eawag/MSBNK-Eawag-EQ00293601.txt new file mode 100644 index 0000000000..90aa807a31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293601.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00293601 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-0930000000-8ac70eec8a3c95f07354 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0706 C5H10NO2+ 1 116.0706 -0.36 + 117.1023 C5H13N2O+ 1 117.1022 0.1 + 119.0855 C9H11+ 1 119.0855 -0.58 + 144.0655 C6H10NO3+ 1 144.0655 0 + 158.1176 C8H16NO2+ 1 158.1176 0.32 + 186.1123 C9H16NO3+ 1 186.1125 -0.67 + 203.1388 C9H19N2O3+ 1 203.139 -0.88 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 116.0706 5612294 77 + 117.1023 1059034.9 14 + 119.0855 72523120 999 + 144.0655 9511297 131 + 158.1176 1309885.4 18 + 186.1123 18961222 261 + 203.1388 45140108 621 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293602.txt b/Eawag/MSBNK-Eawag-EQ00293602.txt new file mode 100644 index 0000000000..f429c51444 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293602.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00293602 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-ff4ba5d9a43d4ab89ccf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0705 C5H10NO2+ 1 116.0706 -0.75 + 117.1024 C5H13N2O+ 1 117.1022 1.01 + 119.0854 C9H11+ 1 119.0855 -0.84 + 144.0654 C6H10NO3+ 1 144.0655 -0.53 + 158.1173 C8H16NO2+ 1 158.1176 -1.71 + 186.1121 C9H16NO3+ 1 186.1125 -1.9 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 116.0705 21571350 216 + 117.1024 4083715.5 41 + 119.0854 99402600 999 + 144.0654 7260319.5 72 + 158.1173 2486205.5 24 + 186.1121 3054722 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293603.txt b/Eawag/MSBNK-Eawag-EQ00293603.txt new file mode 100644 index 0000000000..4e8e6eb94d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293603.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00293603 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-cef18bc3a2780ad1427e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.67 + 91.0543 C7H7+ 1 91.0542 1.34 + 98.0599 C5H8NO+ 1 98.06 -1.86 + 116.0705 C5H10NO2+ 1 116.0706 -0.75 + 117.1022 C5H13N2O+ 1 117.1022 -0.55 + 119.0854 C9H11+ 1 119.0855 -0.77 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0807 4683409.5 38 + 91.0543 1517320.6 12 + 98.0599 2436038.2 19 + 116.0705 22389738 183 + 117.1022 2821548 23 + 119.0854 122121496 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293604.txt b/Eawag/MSBNK-Eawag-EQ00293604.txt new file mode 100644 index 0000000000..dc16dd0ba6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293604.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00293604 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-1900000000-b25e13492709cc6cc8b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.78 + 91.0542 C7H7+ 1 91.0542 -0.67 + 98.06 C5H8NO+ 1 98.06 -0.07 + 116.0705 C5H10NO2+ 1 116.0706 -1.21 + 117.0698 C9H9+ 1 117.0699 -0.63 + 119.0854 C9H11+ 1 119.0855 -0.77 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0807 5319551 56 + 91.0542 6617795.5 70 + 98.06 5177844 55 + 116.0705 11058672 118 + 117.0698 5959269 63 + 119.0854 93303536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293605.txt b/Eawag/MSBNK-Eawag-EQ00293605.txt new file mode 100644 index 0000000000..922d142c02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293605.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00293605 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-3900000000-e5e9e6db05e18bf60f84 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.02 + 72.0807 C4H10N+ 1 72.0808 -0.46 + 79.0542 C6H7+ 1 79.0542 -0.09 + 91.0542 C7H7+ 1 91.0542 -0.42 + 93.0699 C7H9+ 1 93.0699 -0.16 + 98.06 C5H8NO+ 1 98.06 -0.54 + 103.0542 C8H7+ 1 103.0542 -0.72 + 104.0619 C8H8+ 1 104.0621 -1.46 + 116.0705 C5H10NO2+ 1 116.0706 -0.89 + 117.0698 C9H9+ 1 117.0699 -0.56 + 119.0854 C9H11+ 1 119.0855 -0.77 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0542 3039788 36 + 72.0807 9398376 111 + 79.0542 1482334.4 17 + 91.0542 23205838 275 + 93.0699 1804567.2 21 + 98.06 7243578 86 + 103.0542 2834121.8 33 + 104.0619 1938511.5 23 + 116.0705 5426091 64 + 117.0698 15639437 185 + 119.0854 84065544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293606.txt b/Eawag/MSBNK-Eawag-EQ00293606.txt new file mode 100644 index 0000000000..ecbb79c3b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293606.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00293606 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-6900000000-c199c1d369574a331f2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.39 + 72.0807 C4H10N+ 1 72.0808 -0.88 + 77.0384 C6H5+ 1 77.0386 -1.84 + 79.0541 C6H7+ 1 79.0542 -1.54 + 91.0542 C7H7+ 1 91.0542 -0.17 + 93.0698 C7H9+ 1 93.0699 -0.32 + 98.06 C5H8NO+ 1 98.06 -0.15 + 103.0542 C8H7+ 1 103.0542 -0.27 + 104.062 C8H8+ 1 104.0621 -0.58 + 105.0449 C6H5N2+ 1 105.0447 1.19 + 115.0543 C9H7+ 1 115.0542 0.45 + 117.0698 C9H9+ 1 117.0699 -0.3 + 119.0855 C9H11+ 1 119.0855 -0.45 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0542 4641836.5 122 + 72.0807 6209214 163 + 77.0384 1497595.2 39 + 79.0541 1910174.1 50 + 91.0542 31927316 839 + 93.0698 2374059.2 62 + 98.06 3783065.8 99 + 103.0542 5868331 154 + 104.062 4053104.2 106 + 105.0449 594721 15 + 115.0543 2022803.5 53 + 117.0698 17213970 452 + 119.0855 37997056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293607.txt b/Eawag/MSBNK-Eawag-EQ00293607.txt new file mode 100644 index 0000000000..6d56f5fa30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293607.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00293607 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-9400000000-29a2cac33c975629f6c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.02 + 55.0542 C4H7+ 1 55.0542 0.19 + 65.0386 C5H5+ 1 65.0386 -0.07 + 72.0808 C4H10N+ 1 72.0808 0.7 + 77.0386 C6H5+ 1 77.0386 -0.06 + 78.0463 C6H6+ 1 78.0464 -0.91 + 79.0542 C6H7+ 1 79.0542 0.1 + 91.0542 C7H7+ 1 91.0542 -0.34 + 93.0698 C7H9+ 1 93.0699 -0.32 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 103.0542 C8H7+ 1 103.0542 -0.42 + 104.062 C8H8+ 1 104.0621 -0.29 + 105.0447 C6H5N2+ 1 105.0447 0.11 + 115.0543 C9H7+ 1 115.0542 0.65 + 117.0698 C9H9+ 1 117.0699 -0.63 + 119.0854 C9H11+ 1 119.0855 -1.22 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 938044.7 31 + 55.0542 4291152.5 142 + 65.0386 6246862 207 + 72.0808 2345671.8 77 + 77.0386 4989267 165 + 78.0463 2168168.2 72 + 79.0542 1592354.8 52 + 91.0542 30077188 999 + 93.0698 1697120 56 + 95.0491 3685559.2 122 + 103.0542 6623433.5 219 + 104.062 6237911 207 + 105.0447 1937775.2 64 + 115.0543 3966247.2 131 + 117.0698 8117597 269 + 119.0854 5071148.5 168 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293608.txt b/Eawag/MSBNK-Eawag-EQ00293608.txt new file mode 100644 index 0000000000..37c8cb2f5f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293608.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00293608 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00mo-9200000000-e0ad8597212960193cad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.75 + 53.0387 C4H5+ 1 53.0386 2.9 + 55.0542 C4H7+ 1 55.0542 0.12 + 63.023 C5H3+ 1 63.0229 1.88 + 65.0386 C5H5+ 1 65.0386 0.05 + 77.0386 C6H5+ 1 77.0386 0.43 + 78.0465 C6H6+ 1 78.0464 0.75 + 79.0542 C6H7+ 1 79.0542 -0.58 + 91.0542 C7H7+ 1 91.0542 0.08 + 95.0492 C6H7O+ 1 95.0491 0.25 + 102.0464 C8H6+ 1 102.0464 -0.18 + 103.0542 C8H7+ 1 103.0542 -0.42 + 104.0621 C8H8+ 1 104.0621 0.44 + 105.0447 C6H5N2+ 1 105.0447 -0.19 + 115.0543 C9H7+ 1 115.0542 0.32 + 117.07 C9H9+ 1 117.0699 1.07 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0229 2977288 127 + 53.0387 1400211.2 60 + 55.0542 3172990.8 136 + 63.023 696004.3 29 + 65.0386 13581270 583 + 77.0386 9422215 405 + 78.0465 5220973 224 + 79.0542 1112148.6 47 + 91.0542 23240390 999 + 95.0492 6337278 272 + 102.0464 527355.3 22 + 103.0542 5368455.5 230 + 104.0621 4316486.5 185 + 105.0447 3231394.2 138 + 115.0543 3792430.8 163 + 117.07 2684673 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293609.txt b/Eawag/MSBNK-Eawag-EQ00293609.txt new file mode 100644 index 0000000000..f09ce687b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293609.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00293609 +RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2936 +CH$NAME: Iprovalicarb +CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate +CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H28N2O3 +CH$EXACT_MASS: 320.2099928 +CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) +CH$LINK: CAS 140923-17-7 +CH$LINK: CHEBI 83593 +CH$LINK: PUBCHEM CID:6914821 +CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5290696 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.865 min +MS$FOCUSED_ION: BASE_PEAK 321.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gdl-9100000000-ec8a59f36729df5edbc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.67 + 51.0229 C4H3+ 1 51.0229 0.29 + 55.0543 C4H7+ 1 55.0542 1.16 + 56.0496 C3H6N+ 1 56.0495 1.37 + 57.0573 C3H7N+ 1 57.0573 0.52 + 65.0385 C5H5+ 1 65.0386 -0.42 + 77.0386 C6H5+ 1 77.0386 -0.06 + 78.0464 C6H6+ 1 78.0464 -0.03 + 91.0542 C7H7+ 1 91.0542 -0.34 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 102.0466 C8H6+ 1 102.0464 1.83 + 103.0542 C8H7+ 1 103.0542 -0.05 + 104.062 C8H8+ 1 104.0621 -0.44 + 105.0446 C6H5N2+ 1 105.0447 -0.98 + 115.0541 C9H7+ 1 115.0542 -1.27 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0151 1545100.1 110 + 51.0229 5437509 390 + 55.0543 911010.4 65 + 56.0496 487492.3 34 + 57.0573 1125238 80 + 65.0385 13917990 999 + 77.0386 6746676 484 + 78.0464 4897834.5 351 + 91.0542 10629228 762 + 95.0491 5613752 402 + 102.0466 511341.5 36 + 103.0542 3687668 264 + 104.062 1241187.9 89 + 105.0446 2626819.8 188 + 115.0541 1977828 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293801.txt b/Eawag/MSBNK-Eawag-EQ00293801.txt new file mode 100644 index 0000000000..54a632738c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293801.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00293801 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0009000000-feeefa9daf28ebc6fa2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.9898 C6H3ClNO+ 2 139.9898 0.11 + 307.0633 C18H12ClN2O+ 1 307.0633 0.02 + 343.0401 C18H13Cl2N2O+ 1 343.0399 0.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 139.9898 4823283 61 + 307.0633 9468116 120 + 343.0401 78435808 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293802.txt b/Eawag/MSBNK-Eawag-EQ00293802.txt new file mode 100644 index 0000000000..e9f2a6979b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293802.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00293802 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0109000000-0765f75869efa10158fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.9898 C6H3ClNO+ 2 139.9898 -0.1 + 271.0862 C18H11N2O+ 1 271.0866 -1.55 + 272.0943 C18H12N2O+ 1 272.0944 -0.58 + 307.0631 C18H12ClN2O+ 1 307.0633 -0.48 + 343.0399 C18H13Cl2N2O+ 1 343.0399 0.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 139.9898 17274922 234 + 271.0862 1845889.2 25 + 272.0943 1772002.6 24 + 307.0631 73630256 999 + 343.0399 15454276 209 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293803.txt b/Eawag/MSBNK-Eawag-EQ00293803.txt new file mode 100644 index 0000000000..c646a21239 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293803.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00293803 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-0498000000-54291814a4f36e1ec59c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0444 C5H6NO+ 1 96.0444 -0.02 + 112.0393 C2H9ClN2O+ 1 112.0398 -4.31 + 114.0106 C5H5ClN+ 1 114.0105 1.03 + 130.0056 C5H5ClNO+ 2 130.0054 1.34 + 139.9898 C6H3ClNO+ 2 139.9898 0.22 + 243.0919 C17H11N2+ 1 243.0917 0.77 + 254.0843 C18H10N2+ 1 254.0838 1.87 + 271.0865 C18H11N2O+ 1 271.0866 -0.43 + 272.0943 C18H12N2O+ 1 272.0944 -0.36 + 289.0526 C18H10ClN2+ 1 289.0527 -0.26 + 307.0632 C18H12ClN2O+ 1 307.0633 -0.18 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 96.0444 2339034.2 57 + 112.0393 2686295.8 66 + 114.0106 1364448.1 33 + 130.0056 563514.6 13 + 139.9898 14975728 369 + 243.0919 616245.1 15 + 254.0843 690400.2 17 + 271.0865 18672946 460 + 272.0943 17804254 438 + 289.0526 3588273.2 88 + 307.0632 40524884 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293804.txt b/Eawag/MSBNK-Eawag-EQ00293804.txt new file mode 100644 index 0000000000..835fd0887b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293804.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ00293804 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1290000000-5ef6e6a762d9e6865320 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.37 + 76.0181 C5H2N+ 1 76.0182 -1.29 + 78.0339 C5H4N+ 1 78.0338 0.32 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 111.9948 C5H3ClN+ 2 111.9949 -0.14 + 112.0393 C2H9ClN2O+ 1 112.0398 -4.31 + 114.0105 C5H5ClN+ 2 114.0105 -0.11 + 130.0054 C5H5ClNO+ 2 130.0054 0.17 + 139.9898 C6H3ClNO+ 2 139.9898 0.33 + 152.062 C12H8+ 1 152.0621 -0.17 + 216.0811 C16H10N+ 1 216.0808 1.42 + 217.0887 C16H11N+ 1 217.0886 0.45 + 227.0729 C17H9N+ 1 227.073 -0.31 + 228.0804 C17H10N+ 1 228.0808 -1.69 + 230.0369 C13H9ClNO+ 2 230.0367 0.82 + 238.0418 C15H9ClN+ 2 238.0418 -0.13 + 242.0841 C17H10N2+ 1 242.0838 0.94 + 243.0916 C17H11N2+ 1 243.0917 -0.49 + 244.0992 C17H12N2+ 1 244.0995 -1.09 + 253.076 C18H9N2+ 1 253.076 -0.07 + 254.084 C18H10N2+ 1 254.0838 0.43 + 262.0425 C17H9ClN+ 1 262.0418 2.59 + 264.0588 C17H11ClN+ 1 264.0575 4.92 + 270.0789 C18H10N2O+ 1 270.0788 0.4 + 271.0865 C18H11N2O+ 1 271.0866 -0.43 + 272.0943 C18H12N2O+ 1 272.0944 -0.36 + 289.0527 C18H10ClN2+ 1 289.0527 -0.16 + 307.0632 C18H12ClN2O+ 1 307.0633 -0.18 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 51.0229 294134.1 12 + 76.0181 472670.2 19 + 78.0339 1587219.1 66 + 96.0444 6667730 279 + 111.9948 1636188 68 + 112.0393 6253512.5 261 + 114.0105 1312162.6 54 + 130.0054 2226732.5 93 + 139.9898 8839403 370 + 152.062 482941.2 20 + 216.0811 265353.4 11 + 217.0887 251537.9 10 + 227.0729 554458.6 23 + 228.0804 520426.9 21 + 230.0369 306697.5 12 + 238.0418 374382 15 + 242.0841 855166.5 35 + 243.0916 3248734.2 136 + 244.0992 1439186.5 60 + 253.076 2221416.2 93 + 254.084 3151735.2 131 + 262.0425 329875.1 13 + 264.0588 450927.3 18 + 270.0789 804768.8 33 + 271.0865 23856390 999 + 272.0943 22910206 959 + 289.0527 4291552 179 + 307.0632 7175899.5 300 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293805.txt b/Eawag/MSBNK-Eawag-EQ00293805.txt new file mode 100644 index 0000000000..907b8fb6e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293805.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ00293805 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2390000000-5480bda39cde4ed31abe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.42 + 51.0229 C4H3+ 1 51.0229 0.44 + 76.0182 C5H2N+ 1 76.0182 -0.29 + 78.0338 C5H4N+ 1 78.0338 0.03 + 84.984 C4H2Cl+ 1 84.984 0.48 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 111.9949 C5H3ClN+ 2 111.9949 0.13 + 112.0393 C2H9ClN2O+ 1 112.0398 -4.24 + 114.0105 C5H5ClN+ 2 114.0105 0.09 + 130.0055 C5H5ClNO+ 2 130.0054 0.52 + 139.9899 C6H3ClNO+ 2 139.9898 0.88 + 140.0497 C10H6N+ 1 140.0495 1.75 + 152.062 C12H8+ 1 152.0621 -0.58 + 167.0603 C11H7N2+ 1 167.0604 -0.51 + 177.0572 C13H7N+ 1 177.0573 -0.53 + 189.07 C15H9+ 1 189.0699 0.73 + 196.0629 C12H8N2O+ 1 196.0631 -1.17 + 202.0784 C16H10+ 1 202.0777 3.6 + 203.073 C15H9N+ 1 203.073 0.08 + 204.081 C15H10N+ 1 204.0808 1.08 + 216.0811 C16H10N+ 1 216.0808 1.28 + 217.0896 C16H11N+ 1 217.0886 4.53 + 226.0651 C17H8N+ 1 226.0651 -0.26 + 227.0731 C17H9N+ 1 227.073 0.5 + 228.0817 C17H10N+ 1 228.0808 4 + 230.0363 C13H9ClNO+ 2 230.0367 -1.63 + 238.0419 C15H9ClN+ 2 238.0418 0.32 + 242.0838 C17H10N2+ 1 242.0838 0 + 243.0916 C17H11N2+ 1 243.0917 -0.24 + 244.0756 C17H10NO+ 2 244.0757 -0.51 + 244.0994 C17H12N2+ 1 244.0995 -0.28 + 252.0686 C18H8N2+ 1 252.0682 1.73 + 253.076 C18H9N2+ 1 253.076 -0.13 + 254.0842 C18H10N2+ 1 254.0838 1.21 + 262.0415 C17H9ClN+ 1 262.0418 -1.02 + 270.0788 C18H10N2O+ 1 270.0788 0.29 + 271.0864 C18H11N2O+ 1 271.0866 -0.54 + 272.0943 C18H12N2O+ 1 272.0944 -0.36 + 289.0524 C18H10ClN2+ 1 289.0527 -1.11 + 305.0482 C18H10ClN2O+ 1 305.0476 1.8 + 307.0628 C18H12ClN2O+ 1 307.0633 -1.47 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 50.0151 277910.7 14 + 51.0229 995228.8 51 + 76.0182 1718922.2 88 + 78.0338 3765565.2 193 + 84.984 259468.7 13 + 96.0444 8913771 457 + 111.9949 3766193.8 193 + 112.0393 5939367 305 + 114.0105 740354.8 38 + 130.0055 4131565 212 + 139.9899 2967797 152 + 140.0497 445103.8 22 + 152.062 918406.1 47 + 167.0603 349653.1 17 + 177.0572 636962.8 32 + 189.07 249580.4 12 + 196.0629 228672.9 11 + 202.0784 648766.2 33 + 203.073 379908.6 19 + 204.081 220216.4 11 + 216.0811 1009368.8 51 + 217.0896 801504.1 41 + 226.0651 322587.8 16 + 227.0731 1702405.2 87 + 228.0817 1281288.1 65 + 230.0363 196395 10 + 238.0419 311458.3 15 + 242.0838 3167877.5 162 + 243.0916 6851342 351 + 244.0756 675934.2 34 + 244.0994 2283653 117 + 252.0686 460106.1 23 + 253.076 3765497.5 193 + 254.0842 2803446 143 + 262.0415 355878.3 18 + 270.0788 1445577.9 74 + 271.0864 19452778 999 + 272.0943 8516709 437 + 289.0524 1308756.6 67 + 305.0482 304201 15 + 307.0628 433075.6 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293806.txt b/Eawag/MSBNK-Eawag-EQ00293806.txt new file mode 100644 index 0000000000..d131b5a29f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293806.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Eawag-EQ00293806 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01xy-4390000000-280d3448825be0b0353c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.0229 C4H3+ 1 51.0229 0.22 + 61.9792 CHClN+ 1 61.9792 -0.42 + 66.0338 C4H4N+ 1 66.0338 0.34 + 76.0181 C5H2N+ 1 76.0182 -0.49 + 78.0338 C5H4N+ 1 78.0338 -0.17 + 84.984 C4H2Cl+ 1 84.984 0.12 + 96.0444 C5H6NO+ 1 96.0444 -0.26 + 111.9949 C5H3ClN+ 2 111.9949 0.13 + 112.0393 C2H9ClN2O+ 1 112.0398 -4.44 + 113.0025 C5H4ClN+ 2 113.0027 -1.17 + 114.0102 C5H5ClN+ 2 114.0105 -2.32 + 130.0054 C5H5ClNO+ 2 130.0054 0.05 + 139.9899 C6H3ClNO+ 2 139.9898 1.2 + 140.0494 C10H6N+ 1 140.0495 -0.87 + 144.9924 C2H7Cl2N2O+ 1 144.993 -3.92 + 152.062 C12H8+ 1 152.0621 -0.07 + 166.0522 C11H6N2+ 1 166.0525 -1.81 + 166.065 C12H8N+ 1 166.0651 -0.64 + 167.0598 C11H7N2+ 1 167.0604 -3.34 + 167.0725 C12H9N+ 1 167.073 -2.81 + 168.0683 C11H8N2+ 1 168.0682 0.78 + 169.0646 C12H9O+ 2 169.0648 -1.35 + 176.0623 C14H8+ 1 176.0621 1.52 + 177.0574 C13H7N+ 1 177.0573 0.51 + 189.0699 C15H9+ 1 189.0699 0.25 + 196.0634 C12H8N2O+ 1 196.0631 1.39 + 200.0625 C16H8+ 1 200.0621 2.06 + 201.0572 C15H7N+ 1 201.0573 -0.42 + 203.0733 C15H9N+ 1 203.073 1.96 + 204.0815 C15H10N+ 1 204.0808 3.47 + 214.065 C16H8N+ 1 214.0651 -0.75 + 215.0733 C16H9N+ 1 215.073 1.62 + 216.0814 C16H10N+ 1 216.0808 3.12 + 218.0832 C15H10N2+ 1 218.0838 -2.94 + 225.058 C17H7N+ 1 225.0573 3.11 + 226.0656 C17H8N+ 1 226.0651 2.3 + 227.073 C17H9N+ 1 227.073 0.3 + 228.0819 C17H10N+ 1 228.0808 4.73 + 241.076 C17H9N2+ 1 241.076 -0.28 + 242.0837 C17H10N2+ 1 242.0838 -0.63 + 243.0916 C17H11N2+ 1 243.0917 -0.3 + 244.0755 C17H10NO+ 2 244.0757 -0.95 + 244.0996 C17H12N2+ 1 244.0995 0.53 + 252.0679 C18H8N2+ 1 252.0682 -1.36 + 253.076 C18H9N2+ 1 253.076 -0.01 + 254.0851 C18H10N2+ 1 254.0838 4.88 + 269.0705 C18H9N2O+ 1 269.0709 -1.48 + 270.0786 C18H10N2O+ 1 270.0788 -0.5 + 271.0864 C18H11N2O+ 1 271.0866 -0.65 + 272.0943 C18H12N2O+ 1 272.0944 -0.36 + 305.0481 C18H10ClN2O+ 1 305.0476 1.69 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 50.0151 829010.4 83 + 51.0229 1835989 184 + 61.9792 264425.8 26 + 66.0338 225391.3 22 + 76.0181 3905464.8 392 + 78.0338 5206948 522 + 84.984 379377.9 38 + 96.0444 7986590 802 + 111.9949 4497984.5 451 + 112.0393 3020008 303 + 113.0025 218542.7 21 + 114.0102 360198.5 36 + 130.0054 3500660.8 351 + 139.9899 694780.6 69 + 140.0494 684460.2 68 + 144.9924 111031.5 11 + 152.062 1416478.6 142 + 166.0522 132423.5 13 + 166.065 146065 14 + 167.0598 186667.2 18 + 167.0725 112472 11 + 168.0683 207052.6 20 + 169.0646 115407.1 11 + 176.0623 122712.8 12 + 177.0574 1074278.9 107 + 189.0699 736810.2 74 + 196.0634 187042.5 18 + 200.0625 324441.4 32 + 201.0572 194082 19 + 203.0733 618487.6 62 + 204.0815 434906.3 43 + 214.065 405437.7 40 + 215.0733 660590.6 66 + 216.0814 2022309.8 203 + 218.0832 535542.2 53 + 225.058 461163.6 46 + 226.0656 468111.9 47 + 227.073 2213918.2 222 + 228.0819 1352503.5 135 + 241.076 719318.5 72 + 242.0837 5785233 581 + 243.0916 7099342.5 713 + 244.0755 804342.5 80 + 244.0996 948596.6 95 + 252.0679 838286.9 84 + 253.076 3583998 359 + 254.0851 784917.9 78 + 269.0705 466604.4 46 + 270.0786 1836115 184 + 271.0864 9946555 999 + 272.0943 1403557.9 140 + 305.0481 243143.4 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293807.txt b/Eawag/MSBNK-Eawag-EQ00293807.txt new file mode 100644 index 0000000000..cd52543243 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293807.txt @@ -0,0 +1,182 @@ +ACCESSION: MSBNK-Eawag-EQ00293807 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-9570000000-04f063d044925465aa2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.0229 C4H3+ 1 51.0229 0.22 + 52.0182 C3H2N+ 1 52.0182 0.54 + 53.0022 C3HO+ 1 53.0022 0.55 + 61.9792 CHClN+ 1 61.9792 -0.72 + 65.0022 C4HO+ 1 65.0022 -0.48 + 66.0338 C4H4N+ 1 66.0338 -0.58 + 75.0103 C5HN+ 1 75.0104 -1.16 + 75.0229 C6H3+ 1 75.0229 0.13 + 76.0181 C5H2N+ 1 76.0182 -0.49 + 78.0338 C5H4N+ 1 78.0338 -0.07 + 84.984 C4H2Cl+ 1 84.984 0.12 + 89.0387 C7H5+ 1 89.0386 1.36 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 102.0466 C8H6+ 1 102.0464 2.08 + 111.9949 C5H3ClN+ 2 111.9949 0.06 + 112.0393 C2H9ClN2O+ 1 112.0398 -4.78 + 113.0027 C5H4ClN+ 2 113.0027 0.45 + 113.0384 C9H5+ 1 113.0386 -1.19 + 114.0337 C8H4N+ 1 114.0338 -1.44 + 115.0542 C9H7+ 1 115.0542 0.12 + 126.0465 C10H6+ 1 126.0464 0.62 + 130.0055 C5H5ClNO+ 2 130.0054 0.29 + 139.0542 C11H7+ 1 139.0542 -0.15 + 140.0494 C10H6N+ 1 140.0495 -0.32 + 150.0466 C12H6+ 1 150.0464 1.51 + 151.0542 C12H7+ 1 151.0542 -0.1 + 152.062 C12H8+ 1 152.0621 -0.28 + 163.0539 C13H7+ 1 163.0542 -2.21 + 164.0498 C12H6N+ 1 164.0495 2.21 + 164.0621 C13H8+ 1 164.0621 0.42 + 165.0696 C13H9+ 1 165.0699 -1.69 + 166.0523 C11H6N2+ 1 166.0525 -1.54 + 166.0654 C12H8N+ 1 166.0651 1.66 + 167.0604 C11H7N2+ 1 167.0604 0.13 + 167.0732 C12H9N+ 1 167.073 1.21 + 168.0687 C11H8N2+ 1 168.0682 3.05 + 169.0648 C12H9O+ 2 169.0648 0.09 + 174.0464 C14H6+ 1 174.0464 0.19 + 176.0622 C14H8+ 1 176.0621 1.08 + 177.0573 C13H7N+ 1 177.0573 -0.18 + 179.0605 C12H7N2+ 1 179.0604 0.55 + 187.0546 C15H7+ 1 187.0542 1.84 + 189.0701 C15H9+ 1 189.0699 0.98 + 190.0647 C14H8N+ 1 190.0651 -2.05 + 191.0735 C14H9N+ 1 191.073 2.7 + 194.0604 C10H11ClN2+ 2 194.0605 -0.77 + 198.0469 C16H6+ 1 198.0464 2.73 + 200.0623 C16H8+ 1 200.0621 0.99 + 203.0737 C15H9N+ 1 203.073 3.62 + 204.081 C15H10N+ 1 204.0808 1.15 + 214.0651 C16H8N+ 1 214.0651 -0.32 + 215.0736 C16H9N+ 1 215.073 3.25 + 217.0658 C13H12ClN+ 2 217.0653 2.24 + 225.0572 C17H7N+ 1 225.0573 -0.49 + 226.066 C17H8N+ 1 226.0651 3.99 + 227.0736 C17H9N+ 1 227.073 2.79 + 240.0685 C17H8N2+ 1 240.0682 1.42 + 241.0759 C17H9N2+ 1 241.076 -0.47 + 242.0837 C17H10N2+ 1 242.0838 -0.45 + 243.0916 C17H11N2+ 1 243.0917 -0.24 + 244.0758 C17H10NO+ 2 244.0757 0.43 + 245.0719 C16H9N2O+ 1 245.0709 3.76 + 252.0678 C18H8N2+ 1 252.0682 -1.72 + 253.0759 C18H9N2+ 1 253.076 -0.31 + 269.0701 C18H9N2O+ 1 269.0709 -2.96 + 270.0787 C18H10N2O+ 1 270.0788 -0.28 + 271.0862 C18H11N2O+ 1 271.0866 -1.33 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 50.0151 2324134.2 236 + 51.0229 4768202 485 + 52.0182 425034.8 43 + 53.0022 131552.7 13 + 61.9792 718394.1 73 + 65.0022 177014.5 18 + 66.0338 280998.8 28 + 75.0103 592309.8 60 + 75.0229 231381.3 23 + 76.0181 9801884 999 + 78.0338 7394658 753 + 84.984 1115555.9 113 + 89.0387 219974.7 22 + 96.0444 4960252.5 505 + 102.0466 218935.2 22 + 111.9949 2542370.2 259 + 112.0393 434919.3 44 + 113.0027 241208.3 24 + 113.0384 465190.9 47 + 114.0337 228501.5 23 + 115.0542 275177.3 28 + 126.0465 233609.2 23 + 130.0055 1227771.1 125 + 139.0542 364799.2 37 + 140.0494 906333.9 92 + 150.0466 718016.7 73 + 151.0542 143526.7 14 + 152.062 1963854.2 200 + 163.0539 412847.1 42 + 164.0498 130653.4 13 + 164.0621 191229.9 19 + 165.0696 397246.4 40 + 166.0523 161699.6 16 + 166.0654 351787.1 35 + 167.0604 104117.2 10 + 167.0732 177493.3 18 + 168.0687 168495.9 17 + 169.0648 1053036.5 107 + 174.0464 137597.4 14 + 176.0622 657225.6 66 + 177.0573 1675945 170 + 179.0605 240614.9 24 + 187.0546 312832.5 31 + 189.0701 2273707.8 231 + 190.0647 1366315.8 139 + 191.0735 247566.6 25 + 194.0604 254933.4 25 + 198.0469 216386.5 22 + 200.0623 1579978.8 161 + 203.0737 497657.1 50 + 204.081 290725 29 + 214.0651 2570182 261 + 215.0736 1762213.5 179 + 217.0658 286180 29 + 225.0572 1515308.8 154 + 226.066 659274.4 67 + 227.0736 1557310.5 158 + 240.0685 618400.9 63 + 241.0759 2967889.8 302 + 242.0837 6715676 684 + 243.0916 1386101.2 141 + 244.0758 743184.9 75 + 245.0719 236831.4 24 + 252.0678 693673.8 70 + 253.0759 998845 101 + 269.0701 322151.1 32 + 270.0787 802876.7 81 + 271.0862 560168.6 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293808.txt b/Eawag/MSBNK-Eawag-EQ00293808.txt new file mode 100644 index 0000000000..9e2b652adf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293808.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-Eawag-EQ00293808 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9530000000-14dbcc19e7881383f686 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.42 + 51.0229 C4H3+ 1 51.0229 0.37 + 52.0181 C3H2N+ 1 52.0182 -0.64 + 53.0022 C3HO+ 1 53.0022 -0.1 + 61.9792 CHClN+ 1 61.9792 -0.35 + 63.023 C5H3+ 1 63.0229 0.43 + 65.0023 C4HO+ 1 65.0022 1.17 + 66.0338 C4H4N+ 1 66.0338 -0.47 + 74.0151 C6H2+ 1 74.0151 0.21 + 75.0103 C5HN+ 1 75.0104 -0.04 + 75.0229 C6H3+ 1 75.0229 -0.69 + 76.0181 C5H2N+ 1 76.0182 -0.39 + 78.0338 C5H4N+ 1 78.0338 -0.26 + 84.984 C4H2Cl+ 1 84.984 0.66 + 86.0153 C7H2+ 1 86.0151 2.82 + 87.0231 C7H3+ 1 87.0229 2.29 + 88.0307 C7H4+ 1 88.0308 -0.05 + 89.0386 C7H5+ 1 89.0386 -0.1 + 95.0491 C6H7O+ 1 95.0491 0.07 + 96.0444 C5H6NO+ 1 96.0444 -0.02 + 99.0232 C8H3+ 1 99.0229 2.53 + 102.0462 C8H6+ 1 102.0464 -1.59 + 111.9949 C5H3ClN+ 2 111.9949 0.06 + 113.0386 C9H5+ 1 113.0386 0.5 + 114.0339 C8H4N+ 1 114.0338 0.63 + 115.0542 C9H7+ 1 115.0542 -0.14 + 126.0465 C10H6+ 1 126.0464 0.8 + 139.0541 C11H7+ 1 139.0542 -0.59 + 140.0496 C10H6N+ 1 140.0495 0.77 + 149.0388 C12H5+ 1 149.0386 1.7 + 150.0465 C12H6+ 1 150.0464 0.39 + 151.0422 C11H5N+ 1 151.0417 3.96 + 151.0544 C12H7+ 1 151.0542 1.32 + 152.0621 C12H8+ 1 152.0621 0.33 + 163.0541 C13H7+ 1 163.0542 -0.9 + 164.0495 C12H6N+ 1 164.0495 0.35 + 166.0529 C11H6N2+ 1 166.0525 1.95 + 169.0647 C12H9O+ 2 169.0648 -0.27 + 174.0463 C14H6+ 1 174.0464 -0.34 + 175.0413 C13H5N+ 1 175.0417 -1.96 + 176.0618 C14H8+ 1 176.0621 -1.6 + 177.0574 C13H7N+ 1 177.0573 0.51 + 179.0606 C12H7N2+ 1 179.0604 1.49 + 187.0542 C15H7+ 1 187.0542 -0.28 + 189.0567 C14H7N+ 1 189.0573 -3.21 + 189.0705 C15H9+ 1 189.0699 3.56 + 190.0651 C14H8N+ 1 190.0651 -0.36 + 191.0734 C14H9N+ 1 191.073 2.46 + 193.0654 C11H12ClN+ 2 193.0653 0.38 + 198.0465 C16H6+ 1 198.0464 0.65 + 200.0625 C16H8+ 1 200.0621 2.21 + 201.057 C15H7N+ 1 201.0573 -1.71 + 202.0658 C15H8N+ 1 202.0651 3.23 + 213.0574 C16H7N+ 1 213.0573 0.66 + 214.0651 C16H8N+ 1 214.0651 -0.11 + 217.065 C13H12ClN+ 2 217.0653 -1.06 + 218.061 C12H11ClN2+ 2 218.0605 2.2 + 225.0575 C17H7N+ 1 225.0573 0.73 + 239.0613 C16H12Cl+ 2 239.0622 -3.95 + 240.0681 C17H8N2+ 1 240.0682 -0.49 + 241.0759 C17H9N2+ 1 241.076 -0.66 + 242.0833 C17H10N2+ 1 242.0838 -2.08 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 50.0151 4098263.5 432 + 51.0229 5979839 630 + 52.0181 659752.1 69 + 53.0022 95769.8 10 + 61.9792 914091.2 96 + 63.023 444155 46 + 65.0023 428082.9 45 + 66.0338 157162.3 16 + 74.0151 268887.4 28 + 75.0103 1486447.8 156 + 75.0229 387906.8 40 + 76.0181 9473968 999 + 78.0338 4175188.8 440 + 84.984 1463080 154 + 86.0153 105663.2 11 + 87.0231 181456.4 19 + 88.0307 201494.6 21 + 89.0386 370797.4 39 + 95.0491 136174.6 14 + 96.0444 1902589 200 + 99.0232 171281.5 18 + 102.0462 529131.2 55 + 111.9949 634686.4 66 + 113.0386 659460.2 69 + 114.0339 294715.1 31 + 115.0542 358896.5 37 + 126.0465 751341.5 79 + 139.0541 869344.9 91 + 140.0496 876848.3 92 + 149.0388 157374.4 16 + 150.0465 2200931 232 + 151.0422 138155.1 14 + 151.0544 166379.3 17 + 152.0621 883938.9 93 + 163.0541 1151211.8 121 + 164.0495 427188.8 45 + 166.0529 108149.2 11 + 169.0647 1103142.5 116 + 174.0463 510486.2 53 + 175.0413 288270 30 + 176.0618 489875.9 51 + 177.0574 1061931.6 111 + 179.0606 229728.9 24 + 187.0542 1308673.4 137 + 189.0567 139373.1 14 + 189.0705 1093676.9 115 + 190.0651 1047564.5 110 + 191.0734 117590.9 12 + 193.0654 195484.4 20 + 198.0465 614697.9 64 + 200.0625 1172495.4 123 + 201.057 604440.8 63 + 202.0658 395398.5 41 + 213.0574 208305.7 21 + 214.0651 4088035.8 431 + 217.065 256191 27 + 218.061 138361.2 14 + 225.0575 1417233.8 149 + 239.0613 178640.4 18 + 240.0681 922809.4 97 + 241.0759 1530627.6 161 + 242.0833 1068552 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293809.txt b/Eawag/MSBNK-Eawag-EQ00293809.txt new file mode 100644 index 0000000000..a3b158be09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293809.txt @@ -0,0 +1,158 @@ +ACCESSION: MSBNK-Eawag-EQ00293809 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.173 min +MS$FOCUSED_ION: BASE_PEAK 343.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-9310000000-27b53336315cfdc425cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.0229 C4H3+ 1 51.0229 0.44 + 52.0182 C3H2N+ 1 52.0182 0.76 + 53.0022 C3HO+ 1 53.0022 1.05 + 60.984 C2H2Cl+ 1 60.984 0.15 + 61.9792 CHClN+ 1 61.9792 0.51 + 62.015 C5H2+ 1 62.0151 -1.55 + 63.0229 C5H3+ 1 63.0229 0.19 + 65.0022 C4HO+ 1 65.0022 -0.13 + 66.0101 C4H2O+ 1 66.01 0.65 + 74.0151 C6H2+ 1 74.0151 0 + 75.0103 C5HN+ 1 75.0104 -0.35 + 75.0228 C6H3+ 1 75.0229 -1.91 + 76.0182 C5H2N+ 1 76.0182 -0.09 + 78.0338 C5H4N+ 1 78.0338 -0.07 + 84.984 C4H2Cl+ 1 84.984 0.03 + 86.0152 C7H2+ 1 86.0151 0.6 + 87.0231 C7H3+ 1 87.0229 2.29 + 88.0182 C6H2N+ 1 88.0182 0.85 + 88.0308 C7H4+ 1 88.0308 0.9 + 89.0386 C7H5+ 1 89.0386 -0.1 + 95.0493 C6H7O+ 2 95.0491 1.51 + 96.0444 C5H6NO+ 2 96.0444 0.46 + 99.023 C8H3+ 1 99.0229 0.37 + 102.0463 C8H6+ 1 102.0464 -0.69 + 113.0386 C9H5+ 1 113.0386 -0.18 + 115.0542 C9H7+ 1 115.0542 0.19 + 123.0231 C10H3+ 1 123.0229 1.15 + 125.0388 C10H5+ 1 125.0386 1.87 + 126.0465 C10H6+ 1 126.0464 0.98 + 139.0543 C11H7+ 1 139.0542 0.73 + 140.0496 C10H6N+ 1 140.0495 1.09 + 149.0389 C12H5+ 1 149.0386 2.21 + 150.0465 C12H6+ 1 150.0464 0.39 + 151.0416 C11H5N+ 1 151.0417 -0.28 + 162.0467 C13H6+ 1 162.0464 1.81 + 163.0542 C13H7+ 1 163.0542 0.03 + 164.0622 C13H8+ 1 164.0621 1.17 + 169.065 C12H9O+ 2 169.0648 1.17 + 174.0465 C14H6+ 1 174.0464 0.54 + 175.0415 C13H5N+ 1 175.0417 -0.74 + 176.0624 C14H8+ 1 176.0621 1.78 + 177.0571 C13H7N+ 1 177.0573 -1.3 + 187.0543 C15H7+ 1 187.0542 0.37 + 188.0622 C15H8+ 1 188.0621 0.96 + 190.0656 C14H8N+ 1 190.0651 2.53 + 193.0659 C11H12ClN+ 1 193.0653 3.38 + 194.0607 C10H11ClN2+ 2 194.0605 0.65 + 198.0467 C16H6+ 1 198.0464 1.57 + 200.0622 C16H8+ 1 200.0621 0.69 + 201.0572 C15H7N+ 1 201.0573 -0.34 + 212.0495 C16H6N+ 1 212.0495 0.28 + 214.0655 C16H8N+ 1 214.0651 1.82 + 225.057 C17H7N+ 1 225.0573 -1.5 + 240.0681 C17H8N2+ 1 240.0682 -0.23 + 241.0764 C17H9N2+ 1 241.076 1.43 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 50.0151 6879568.5 878 + 51.0229 7716456 984 + 52.0182 1114306.2 142 + 53.0022 295726.2 37 + 60.984 192665.6 24 + 61.9792 883323.6 112 + 62.015 309318.3 39 + 63.0229 1096588.2 139 + 65.0022 804913.5 102 + 66.0101 231597.3 29 + 74.0151 999067.9 127 + 75.0103 2870288 366 + 75.0228 730881.9 93 + 76.0182 7826749 999 + 78.0338 2066166.8 263 + 84.984 1153300.9 147 + 86.0152 250819.7 32 + 87.0231 530659.2 67 + 88.0182 241122 30 + 88.0308 237208.4 30 + 89.0386 786626.2 100 + 95.0493 426037.2 54 + 96.0444 639443.4 81 + 99.023 537791.9 68 + 102.0463 463552.4 59 + 113.0386 869817.1 111 + 115.0542 458756.3 58 + 123.0231 295835.3 37 + 125.0388 195138 24 + 126.0465 844525.1 107 + 139.0543 1026628.5 131 + 140.0496 794069.2 101 + 149.0389 307902.4 39 + 150.0465 2826958.5 360 + 151.0416 185420.5 23 + 162.0467 293250.8 37 + 163.0542 1581270.8 201 + 164.0622 85205 10 + 169.065 814116.7 103 + 174.0465 691793.8 88 + 175.0415 588030.1 75 + 176.0624 278200.9 35 + 177.0571 313584.5 40 + 187.0543 2393790 305 + 188.0622 108857.6 13 + 190.0656 229536.6 29 + 193.0659 182743.8 23 + 194.0607 190293.7 24 + 198.0467 940922.2 120 + 200.0622 508491.5 64 + 201.0572 228532.9 29 + 212.0495 937431.8 119 + 214.0655 2162847.5 276 + 225.057 566942.6 72 + 240.0681 603579.4 77 + 241.0764 196131.1 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293851.txt b/Eawag/MSBNK-Eawag-EQ00293851.txt new file mode 100644 index 0000000000..8ea544ad5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293851.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00293851 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.192 min +MS$FOCUSED_ION: BASE_PEAK 341.0255 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.0254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17343586.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0109000000-0990aecf52c21a6cf053 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.996 C5H3ClN- 2 111.996 0.54 + 341.0254 C18H11Cl2N2O- 1 341.0254 0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 111.996 999822.7 164 + 341.0254 6076517 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293852.txt b/Eawag/MSBNK-Eawag-EQ00293852.txt new file mode 100644 index 0000000000..670cdcb884 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293852.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00293852 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.192 min +MS$FOCUSED_ION: BASE_PEAK 341.0255 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.0254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17343586.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0901000000-2b21d926288278b71082 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.996 C5H3ClN- 1 111.996 0.67 + 155.9858 C3H6Cl2N2O- 1 155.9863 -2.71 + 228.0222 C13H7ClNO- 2 228.0222 0.07 + 341.0253 C18H11Cl2N2O- 1 341.0254 -0.39 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 111.996 4373538 999 + 155.9858 204344.3 46 + 228.0222 222230.7 50 + 341.0253 521333.8 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ00293853.txt b/Eawag/MSBNK-Eawag-EQ00293853.txt new file mode 100644 index 0000000000..4def842c59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00293853.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00293853 +RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2938 +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.0326684 +CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.192 min +MS$FOCUSED_ION: BASE_PEAK 341.0255 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.0254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17343586.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-5211cf5626bb4d6edc11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.996 C5H3ClN- 1 111.996 0.81 + 155.9858 C3H6Cl2N2O- 1 155.9863 -3.29 + 228.0223 C13H7ClNO- 2 228.0222 0.54 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 111.996 1503014.2 999 + 155.9858 77795.4 51 + 228.0223 73275.3 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294601.txt b/Eawag/MSBNK-Eawag-EQ00294601.txt new file mode 100644 index 0000000000..f4c57bdbf4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294601.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00294601 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4s-0390000000-8cdfd41f89068e4f60f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 197.9274 C5H3Cl3NO+ 1 197.9275 -0.12 + 209.9274 C6H3Cl3NO+ 1 209.9275 -0.21 + 237.9223 C7H3Cl3NO2+ 1 237.9224 -0.51 + 255.9328 C7H5Cl3NO3+ 1 255.933 -0.74 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 197.9274 585294.1 999 + 209.9274 565940.5 965 + 237.9223 463681 791 + 255.9328 358219.1 611 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294602.txt b/Eawag/MSBNK-Eawag-EQ00294602.txt new file mode 100644 index 0000000000..f1f9d0faaa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294602.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00294602 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4j-0690000000-8b63471298b9078a7da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.9663 C5H4Cl2NO+ 1 163.9664 -0.73 + 181.9325 C5H3Cl3N+ 1 181.9326 -0.42 + 197.9274 C5H3Cl3NO+ 1 197.9275 -0.12 + 209.9274 C6H3Cl3NO+ 1 209.9275 -0.14 + 237.9224 C7H3Cl3NO2+ 1 237.9224 -0.13 + 255.9328 C7H5Cl3NO3+ 1 255.933 -0.44 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 163.9663 36948.3 38 + 181.9325 97047.5 101 + 197.9274 655125.3 687 + 209.9274 951266.5 999 + 237.9224 95600.5 100 + 255.9328 31532.8 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294603.txt b/Eawag/MSBNK-Eawag-EQ00294603.txt new file mode 100644 index 0000000000..605ff1352d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294603.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00294603 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06rt-0920000000-b04ea66e8676b0414c48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9632 CClO+ 1 62.9632 -0.31 + 146.0002 C5H5ClNO2+ 1 146.0003 -1.06 + 163.9663 C5H4Cl2NO+ 1 163.9664 -0.73 + 179.9613 C5H4Cl2NO2+ 1 179.9614 -0.3 + 181.9324 C5H3Cl3N+ 1 181.9326 -0.75 + 197.9274 C5H3Cl3NO+ 1 197.9275 -0.43 + 209.9274 C6H3Cl3NO+ 1 209.9275 -0.21 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 62.9632 82399.3 132 + 146.0002 21998.4 35 + 163.9663 455320.8 732 + 179.9613 44244.3 71 + 181.9324 422240.8 679 + 197.9274 620936.1 999 + 209.9274 413357.7 665 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294604.txt b/Eawag/MSBNK-Eawag-EQ00294604.txt new file mode 100644 index 0000000000..84ba6a6fda --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294604.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00294604 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0900000000-ce2aa7990a7934b622f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9632 CClO+ 1 62.9632 -0.13 + 106.945 C3HCl2+ 1 106.945 0.06 + 109.9793 C5HClN+ 1 109.9792 0.59 + 127.9897 C5H3ClNO+ 1 127.9898 -0.46 + 133.9558 C4H2Cl2N+ 1 133.9559 -0.81 + 145.956 C5H2Cl2N+ 1 145.9559 0.53 + 146.0006 C5H5ClNO2+ 1 146.0003 1.87 + 163.9663 C5H4Cl2NO+ 1 163.9664 -0.73 + 179.9168 C5HCl3N+ 1 179.9169 -0.37 + 179.9612 C5H4Cl2NO2+ 1 179.9614 -1.15 + 181.9325 C5H3Cl3N+ 1 181.9326 -0.58 + 197.9274 C5H3Cl3NO+ 1 197.9275 -0.5 + 209.9273 C6H3Cl3NO+ 1 209.9275 -0.72 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 62.9632 108303.8 150 + 106.945 29088.1 40 + 109.9793 42031 58 + 127.9897 11118.6 15 + 133.9558 26101.2 36 + 145.956 66564.7 92 + 146.0006 28804.4 40 + 163.9663 718382.1 999 + 179.9168 75789.1 105 + 179.9612 80836.5 112 + 181.9325 219709.1 305 + 197.9274 426453.3 593 + 209.9273 53781.7 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294605.txt b/Eawag/MSBNK-Eawag-EQ00294605.txt new file mode 100644 index 0000000000..b9ba8a10f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294605.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00294605 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0900000000-dc49cfe515a128d0a608 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.52 + 62.9632 CClO+ 1 62.9632 -0.25 + 84.9839 C4H2Cl+ 1 84.984 -1.05 + 97.9793 C4HClN+ 1 97.9792 1.05 + 106.945 C3HCl2+ 1 106.945 -0.01 + 109.9792 C5HClN+ 1 109.9792 -0.03 + 118.945 C4HCl2+ 1 118.945 0.06 + 127.9897 C5H3ClNO+ 1 127.9898 -0.7 + 133.9558 C4H2Cl2N+ 1 133.9559 -0.25 + 145.9558 C5H2Cl2N+ 1 145.9559 -0.31 + 146.0004 C5H5ClNO2+ 1 146.0003 0.2 + 146.9637 C5H3Cl2N+ 1 146.9637 -0.28 + 161.9507 C5H2Cl2NO+ 1 161.9508 -0.49 + 163.9664 C5H4Cl2NO+ 1 163.9664 -0.54 + 179.9168 C5HCl3N+ 1 179.9169 -0.88 + 179.961 C5H4Cl2NO2+ 1 179.9614 -1.91 + 181.9325 C5H3Cl3N+ 1 181.9326 -0.42 + 197.9274 C5H3Cl3NO+ 1 197.9275 -0.27 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 61.9791 17336.6 34 + 62.9632 113759.2 223 + 84.9839 19002.4 37 + 97.9793 15373.5 30 + 106.945 127094.1 250 + 109.9792 189016.3 372 + 118.945 48700.9 95 + 127.9897 41936.1 82 + 133.9558 50982.9 100 + 145.9558 147265.8 289 + 146.0004 37293.5 73 + 146.9637 10495.5 20 + 161.9507 60070.7 118 + 163.9664 507592.2 999 + 179.9168 192559.4 378 + 179.961 81157.8 159 + 181.9325 47783 94 + 197.9274 275190.1 541 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294606.txt b/Eawag/MSBNK-Eawag-EQ00294606.txt new file mode 100644 index 0000000000..2b5bb87dd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294606.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00294606 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bt9-1900000000-796b3c5b45b34a14ec6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.35 + 62.9632 CClO+ 1 62.9632 -0.49 + 72.9839 C3H2Cl+ 1 72.984 -1.38 + 75.0103 C5HN+ 1 75.0104 -0.85 + 83.9761 C4HCl+ 1 83.9761 -0.37 + 84.9839 C4H2Cl+ 1 84.984 -0.15 + 97.9792 C4HClN+ 1 97.9792 -0.51 + 106.945 C3HCl2+ 1 106.945 -0.23 + 108.9714 C5ClN+ 1 108.9714 -0.15 + 109.9792 C5HClN+ 1 109.9792 -0.1 + 118.945 C4HCl2+ 1 118.945 -0.13 + 127.9897 C5H3ClNO+ 1 127.9898 -0.28 + 133.9558 C4H2Cl2N+ 1 133.9559 -0.93 + 145.9559 C5H2Cl2N+ 1 145.9559 -0.2 + 146.0002 C5H5ClNO2+ 1 146.0003 -0.95 + 146.9637 C5H3Cl2N+ 1 146.9637 -0.28 + 161.9507 C5H2Cl2NO+ 1 161.9508 -0.77 + 163.9663 C5H4Cl2NO+ 1 163.9664 -0.73 + 179.9168 C5HCl3N+ 1 179.9169 -0.71 + 179.9609 C5H4Cl2NO2+ 1 179.9614 -2.33 + 181.9327 C5H3Cl3N+ 1 181.9326 0.84 + 197.9274 C5H3Cl3NO+ 1 197.9275 -0.12 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 61.9792 58310.9 169 + 62.9632 87007.1 253 + 72.9839 18639.9 54 + 75.0103 10207.7 29 + 83.9761 8443.2 24 + 84.9839 38070.9 110 + 97.9792 23442.1 68 + 106.945 228778.1 665 + 108.9714 33202.9 96 + 109.9792 343316.1 999 + 118.945 127455.6 370 + 127.9897 60912.3 177 + 133.9558 45066.9 131 + 145.9559 126084.9 366 + 146.0002 13513.1 39 + 146.9637 8047.3 23 + 161.9507 136512.5 397 + 163.9663 194194.9 565 + 179.9168 140107.5 407 + 179.9609 29962.9 87 + 181.9327 4910.9 14 + 197.9274 115384.7 335 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294607.txt b/Eawag/MSBNK-Eawag-EQ00294607.txt new file mode 100644 index 0000000000..ce2f3cf0b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294607.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ00294607 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3900000000-766a00a4c1f87ed70e49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.17 + 62.9632 CClO+ 1 62.9632 -0.43 + 75.0103 C5HN+ 1 75.0104 -0.45 + 76.0181 C5H2N+ 1 76.0182 -1.09 + 83.9761 C4HCl+ 1 83.9761 -0.1 + 84.984 C4H2Cl+ 1 84.984 0.21 + 97.9791 C4HClN+ 1 97.9792 -1.06 + 106.945 C3HCl2+ 1 106.945 -0.15 + 108.9714 C5ClN+ 1 108.9714 0.2 + 109.9792 C5HClN+ 1 109.9792 0.04 + 117.9373 C4Cl2+ 1 117.9372 1.25 + 118.945 C4HCl2+ 1 118.945 -0.13 + 127.9896 C5H3ClNO+ 1 127.9898 -1 + 133.9558 C4H2Cl2N+ 1 133.9559 -0.47 + 143.9404 C5Cl2N+ 1 143.9402 0.91 + 144.9481 C5HCl2N+ 1 144.9481 0.61 + 145.9557 C5H2Cl2N+ 1 145.9559 -0.94 + 152.906 C4Cl3+ 1 152.906 -0.23 + 161.9507 C5H2Cl2NO+ 1 161.9508 -0.39 + 163.9663 C5H4Cl2NO+ 1 163.9664 -0.82 + 179.9165 C5HCl3N+ 1 179.9169 -2.15 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 61.9792 160126.1 443 + 62.9632 75513.3 209 + 75.0103 100054.7 277 + 76.0181 9370.3 25 + 83.9761 96669.4 268 + 84.984 44907.9 124 + 97.9791 24379.1 67 + 106.945 252309.2 699 + 108.9714 255465.7 708 + 109.9792 360289.3 999 + 117.9373 12660.6 35 + 118.945 184675 512 + 127.9896 39768.6 110 + 133.9558 15331.7 42 + 143.9404 15622.3 43 + 144.9481 10851 30 + 145.9557 18229.2 50 + 152.906 10182.6 28 + 161.9507 96398 267 + 163.9663 15676.8 43 + 179.9165 16892.1 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294608.txt b/Eawag/MSBNK-Eawag-EQ00294608.txt new file mode 100644 index 0000000000..908ac6ae18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294608.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00294608 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-7900000000-acbdac772501cc13f1e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.05 + 62.9632 CClO+ 1 62.9632 -0.19 + 72.9839 C3H2Cl+ 1 72.984 -0.64 + 75.0103 C5HN+ 1 75.0104 -0.55 + 76.0182 C5H2N+ 1 76.0182 0.51 + 82.945 CHCl2+ 1 82.945 -0.24 + 83.9762 C4HCl+ 1 83.9761 0.36 + 84.9839 C4H2Cl+ 1 84.984 -0.69 + 97.9793 C4HClN+ 1 97.9792 0.66 + 106.945 C3HCl2+ 1 106.945 -0.01 + 108.9714 C5ClN+ 1 108.9714 0.2 + 109.9792 C5HClN+ 1 109.9792 0.11 + 117.9372 C4Cl2+ 1 117.9372 0.54 + 118.945 C4HCl2+ 1 118.945 -0.13 + 127.9896 C5H3ClNO+ 1 127.9898 -1.41 + 161.9506 C5H2Cl2NO+ 1 161.9508 -1.15 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9792 189073.9 467 + 62.9632 64681.4 159 + 72.9839 13348.1 33 + 75.0103 223303.3 552 + 76.0182 24429.5 60 + 82.945 7036.7 17 + 83.9762 207989.9 514 + 84.9839 29399.1 72 + 97.9793 23118.4 57 + 106.945 219382.8 542 + 108.9714 403986.2 999 + 109.9792 229478.9 567 + 117.9372 25433.1 62 + 118.945 73632.9 182 + 127.9896 16419.4 40 + 161.9506 21407.2 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ00294609.txt b/Eawag/MSBNK-Eawag-EQ00294609.txt new file mode 100644 index 0000000000..24a19a1632 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00294609.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00294609 +RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2946 +CH$NAME: Triclopyr +CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H4Cl3NO3 +CH$EXACT_MASS: 254.925676 +CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 +CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +CH$LINK: CAS 55335-06-3 +CH$LINK: CHEBI 9682 +CH$LINK: KEGG C11032 +CH$LINK: PUBCHEM CID:41428 +CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37801 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.064 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9700000000-d623f3b464e463e954aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.08 + 62.9632 CClO+ 1 62.9632 0.05 + 70.9683 C3Cl+ 1 70.9683 -0.05 + 72.9841 C3H2Cl+ 1 72.984 1.45 + 75.0103 C5HN+ 1 75.0104 -0.24 + 76.0181 C5H2N+ 1 76.0182 -0.69 + 83.9762 C4HCl+ 1 83.9761 0.54 + 84.984 C4H2Cl+ 1 84.984 0.12 + 97.9792 C4HClN+ 1 97.9792 -0.28 + 106.945 C3HCl2+ 1 106.945 0.42 + 108.9714 C5ClN+ 1 108.9714 0.41 + 109.9792 C5HClN+ 1 109.9792 0.24 + 117.9371 C4Cl2+ 1 117.9372 -0.88 + 118.9451 C4HCl2+ 1 118.945 1.02 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 61.9792 161509.4 419 + 62.9632 69266.6 180 + 70.9683 11369 29 + 72.9841 13721.7 35 + 75.0103 277464.1 721 + 76.0181 29980.4 77 + 83.9762 221894.2 576 + 84.984 18748.6 48 + 97.9792 22929.5 59 + 106.945 168186.3 437 + 108.9714 384248.3 999 + 109.9792 107986.6 280 + 117.9371 28310.6 73 + 118.9451 17009.3 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295001.txt b/Eawag/MSBNK-Eawag-EQ00295001.txt new file mode 100644 index 0000000000..b4616d84ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295001.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00295001 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dj-0914000000-90796eb137a64f65e94b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.9613 H4O3PS+ 2 114.9613 -0.12 + 124.982 C2H6O2PS+ 2 124.9821 -0.43 + 142.9926 C2H8O3PS+ 4 142.9926 -0.04 + 153.0133 C4H10O2PS+ 2 153.0134 -0.39 + 171.0239 C4H12O3PS+ 2 171.0239 -0.45 + 197.9274 C5H3Cl3NO+ 4 197.9275 -0.19 + 275.8604 C5H2Cl3NO2PS+ 1 275.8604 0.15 + 293.8708 C5H4Cl3NO3PS+ 2 293.871 -0.41 + 321.9022 C7H8Cl3NO3PS+ 1 321.9023 -0.11 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 114.9613 3026015.5 294 + 124.982 328328.9 31 + 142.9926 533238.4 51 + 153.0133 2061290.4 200 + 171.0239 4123151.8 401 + 197.9274 8826035 859 + 275.8604 134857.5 13 + 293.8708 2870058 279 + 321.9022 10254622 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295002.txt b/Eawag/MSBNK-Eawag-EQ00295002.txt new file mode 100644 index 0000000000..d76d8a8bd8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295002.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00295002 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0900000000-48abb7dbd80fabedf95a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9508 H2O2PS+ 2 96.9508 -0.09 + 114.9613 H4O3PS+ 2 114.9613 -0.19 + 124.982 C2H6O2PS+ 2 124.9821 -0.12 + 142.9927 C2H8O3PS+ 3 142.9926 0.6 + 153.0133 C4H10O2PS+ 2 153.0134 -0.39 + 171.0238 C4H12O3PS+ 2 171.0239 -0.72 + 197.9274 C5H3Cl3NO+ 4 197.9275 -0.35 + 213.9046 C5H3Cl3NS+ 4 213.9046 -0.23 + 275.8603 C5H2Cl3NO2PS+ 1 275.8604 -0.4 + 321.9021 C7H8Cl3NO3PS+ 1 321.9023 -0.59 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 96.9508 1092947.8 53 + 114.9613 20239234 999 + 124.982 841719.4 41 + 142.9927 370582.8 18 + 153.0133 818301.5 40 + 171.0238 1584248.8 78 + 197.9274 18758820 925 + 213.9046 1252566.9 61 + 275.8603 526174.4 25 + 321.9021 393022.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295003.txt b/Eawag/MSBNK-Eawag-EQ00295003.txt new file mode 100644 index 0000000000..55585cad53 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295003.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00295003 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0900000000-341801d9ddb2b1410909 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9508 H2O2PS+ 2 96.9508 0.22 + 114.9613 H4O3PS+ 2 114.9613 -0.05 + 124.9821 C2H6O2PS+ 3 124.9821 0.67 + 179.9613 C5H4Cl2NO2+ 3 179.9614 -0.38 + 197.9274 C5H3Cl3NO+ 4 197.9275 -0.12 + 213.9046 C5H3Cl3NS+ 4 213.9046 -0.02 + 275.8604 C5H2Cl3NO2PS+ 1 275.8604 0.04 + 293.8709 C5H4Cl3NO3PS+ 2 293.871 -0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 96.9508 2326680.5 92 + 114.9613 25240700 999 + 124.9821 399519.6 15 + 179.9613 550898.2 21 + 197.9274 17966548 711 + 213.9046 2454345.2 97 + 275.8604 704419.7 27 + 293.8709 463687.3 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295004.txt b/Eawag/MSBNK-Eawag-EQ00295004.txt new file mode 100644 index 0000000000..af4a6825a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295004.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00295004 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0900000000-175b88d884632d91c23b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9787 H2O2P+ 2 64.9787 -0.25 + 96.9508 H2O2PS+ 2 96.9508 0.3 + 106.9449 C3HCl2+ 2 106.945 -0.44 + 114.9613 H4O3PS+ 2 114.9613 0.01 + 133.9558 C4H2Cl2N+ 2 133.9559 -0.25 + 179.9613 C5H4Cl2NO2+ 3 179.9614 -0.13 + 197.9275 C5H3Cl3NO+ 4 197.9275 -0.04 + 213.9046 C5H3Cl3NS+ 4 213.9046 -0.23 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 64.9787 486230.8 19 + 96.9508 2094208.8 84 + 106.9449 659890.9 26 + 114.9613 24899086 999 + 133.9558 1991618.2 79 + 179.9613 2727973 109 + 197.9275 12462870 500 + 213.9046 1747492.1 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295005.txt b/Eawag/MSBNK-Eawag-EQ00295005.txt new file mode 100644 index 0000000000..168afbc22d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295005.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00295005 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-5e1f9e81a54f81f2dedb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9787 H2O2P+ 2 64.9787 -0.13 + 78.9402 OPS+ 2 78.9402 0.19 + 96.9508 H2O2PS+ 2 96.9508 -0.01 + 106.945 C3HCl2+ 2 106.945 -0.01 + 114.9613 H4O3PS+ 2 114.9613 0.08 + 133.9558 C4H2Cl2N+ 2 133.9559 -0.25 + 150.917 C4HCl2S+ 3 150.9171 -0.12 + 177.9278 C4H2ClNOPS+ 2 177.9278 0.3 + 179.9172 C5HCl3N+ 2 179.9169 1.58 + 179.9613 C5H4Cl2NO2+ 3 179.9614 -0.47 + 197.9275 C5H3Cl3NO+ 4 197.9275 0.04 + 213.9048 C5H3Cl3NS+ 4 213.9046 0.98 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 64.9787 1400806.6 61 + 78.9402 312433.7 13 + 96.9508 1727257.6 76 + 106.945 3692013 162 + 114.9613 22638490 999 + 133.9558 4738828 209 + 150.917 713233.2 31 + 177.9278 485638.7 21 + 179.9172 445975.7 19 + 179.9613 3308671.2 146 + 197.9275 5445046 240 + 213.9048 554494.4 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295006.txt b/Eawag/MSBNK-Eawag-EQ00295006.txt new file mode 100644 index 0000000000..a054319d3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295006.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00295006 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-dfe4c08e1aef93d31d23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9787 H2O2P+ 2 64.9787 -0.01 + 78.9401 OPS+ 2 78.9402 -0.78 + 96.9508 H2O2PS+ 2 96.9508 0.54 + 106.945 C3HCl2+ 2 106.945 0.06 + 114.9613 H4O3PS+ 2 114.9613 0.01 + 118.945 C4HCl2+ 3 118.945 0.12 + 133.9559 C4H2Cl2N+ 2 133.9559 -0.13 + 150.917 C4HCl2S+ 3 150.9171 -0.22 + 161.9508 C5H2Cl2NO+ 2 161.9508 0.17 + 177.9275 C4H2ClNOPS+ 3 177.9278 -1.51 + 179.9169 C5HCl3N+ 2 179.9169 -0.11 + 179.9614 C5H4Cl2NO2+ 3 179.9614 0.21 + 197.9275 C5H3Cl3NO+ 4 197.9275 0.04 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.9787 2821484.2 158 + 78.9401 497254.8 28 + 96.9508 1239362.9 69 + 106.945 7993917 450 + 114.9613 17730910 999 + 118.945 330675.1 18 + 133.9559 3926209.8 221 + 150.917 628669 35 + 161.9508 430488.3 24 + 177.9275 213035.3 12 + 179.9169 879318.4 49 + 179.9614 1244816.1 70 + 197.9275 2023093.8 113 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295007.txt b/Eawag/MSBNK-Eawag-EQ00295007.txt new file mode 100644 index 0000000000..8e2506105a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295007.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00295007 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-3900000000-9bab8c18bdb148e7a799 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 2 61.9792 -0.79 + 64.9787 H2O2P+ 2 64.9787 -0.13 + 78.9401 OPS+ 2 78.9402 -0.78 + 82.9451 CHCl2+ 2 82.945 1.32 + 83.9762 C4HCl+ 3 83.9761 0.54 + 96.9508 H2O2PS+ 2 96.9508 0.22 + 106.945 C3HCl2+ 2 106.945 -0.15 + 108.9714 C5ClN+ 2 108.9714 0.34 + 114.9613 H4O3PS+ 2 114.9613 -0.05 + 118.945 C4HCl2+ 3 118.945 -0.13 + 133.9558 C4H2Cl2N+ 2 133.9559 -0.59 + 161.9507 C5H2Cl2NO+ 2 161.9508 -0.49 + 197.9274 C5H3Cl3NO+ 4 197.9275 -0.12 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 61.9792 605982.1 46 + 64.9787 7337833 566 + 78.9401 906756.6 70 + 82.9451 177543.2 13 + 83.9762 369322.3 28 + 96.9508 632586.1 48 + 106.945 12929319 999 + 108.9714 1169916.8 90 + 114.9613 10117995 781 + 118.945 1212484.1 93 + 133.9558 631749.3 48 + 161.9507 724602.1 55 + 197.9274 237272.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295008.txt b/Eawag/MSBNK-Eawag-EQ00295008.txt new file mode 100644 index 0000000000..b0d5effe30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295008.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00295008 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bt9-5900000000-6a4edf722b609e7431f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 2 61.9792 -0.05 + 62.9632 CClO+ 2 62.9632 -0.85 + 64.9787 H2O2P+ 2 64.9787 -0.01 + 70.9683 C3Cl+ 2 70.9683 0.49 + 71.9761 C3HCl+ 2 71.9761 0.13 + 72.984 C3H2Cl+ 2 72.984 0.3 + 78.9402 OPS+ 2 78.9402 -0.2 + 82.945 CHCl2+ 2 82.945 -0.15 + 83.9762 C4HCl+ 3 83.9761 0.45 + 96.9506 H2O2PS+ 2 96.9508 -1.19 + 97.9791 C4HClN+ 2 97.9792 -0.67 + 106.945 C3HCl2+ 2 106.945 0.06 + 108.9714 C5ClN+ 2 108.9714 0.48 + 109.9792 C5HClN+ 2 109.9792 0.24 + 114.9614 H4O3PS+ 2 114.9613 0.21 + 118.945 C4HCl2+ 3 118.945 0.25 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9792 1077411 101 + 62.9632 241198 22 + 64.9787 7769788.5 731 + 70.9683 127167.7 11 + 71.9761 379106.8 35 + 72.984 153822.2 14 + 78.9402 642611.3 60 + 82.945 344102 32 + 83.9762 1103319 103 + 96.9506 291134.8 27 + 97.9791 195133.5 18 + 106.945 10611415 999 + 108.9714 2978705.5 280 + 109.9792 392452.2 36 + 114.9614 3937384 370 + 118.945 752442.2 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295009.txt b/Eawag/MSBNK-Eawag-EQ00295009.txt new file mode 100644 index 0000000000..2c5c87fe36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295009.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00295009 +RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2950 +CH$NAME: Chlorpyrifos +CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl3NO3PS +CH$EXACT_MASS: 348.9262839 +CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +CH$LINK: CAS 2921-88-2 +CH$LINK: CHEBI 34631 +CH$LINK: KEGG C14322 +CH$LINK: PUBCHEM CID:2730 +CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.392 min +MS$FOCUSED_ION: BASE_PEAK 349.9338 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bt9-7900000000-46323cfdd6d4debb74da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 2 61.9792 0.26 + 62.9632 CClO+ 2 62.9632 0.05 + 64.9787 H2O2P+ 2 64.9787 0.22 + 70.9684 C3Cl+ 2 70.9683 0.92 + 71.9761 C3HCl+ 2 71.9761 0.24 + 72.9839 C3H2Cl+ 2 72.984 -0.54 + 78.9402 OPS+ 2 78.9402 -0.59 + 82.9449 CHCl2+ 2 82.945 -0.52 + 83.9762 C4HCl+ 3 83.9761 0.63 + 97.9791 C4HClN+ 2 97.9792 -0.9 + 106.945 C3HCl2+ 2 106.945 0.13 + 108.9714 C5ClN+ 2 108.9714 0.27 + 109.9793 C5HClN+ 2 109.9792 0.45 + 114.9614 H4O3PS+ 2 114.9613 0.21 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 61.9792 1016585.4 161 + 62.9632 552999 87 + 64.9787 5046392.5 801 + 70.9684 308764.7 49 + 71.9761 699796.2 111 + 72.9839 265953.7 42 + 78.9402 358339.3 56 + 82.9449 282835.1 44 + 83.9762 1364111.6 216 + 97.9791 139288.8 22 + 106.945 6288692.5 999 + 108.9714 3168758.5 503 + 109.9793 511266.3 81 + 114.9614 1440093.5 228 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295101.txt b/Eawag/MSBNK-Eawag-EQ00295101.txt new file mode 100644 index 0000000000..6f73e12d64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295101.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00295101 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0429000000-cdb0f52fbc7f8e832882 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.982 C2H6O2PS+ 2 124.9821 -0.25 + 127.0156 C3H8ClO3+ 1 127.0156 -0.42 + 142.9926 C2H8O3PS+ 2 142.9926 0.07 + 289.876 C6H4Cl3NO2PS+ 1 289.876 -0.29 + 321.9022 C7H8Cl3NO3PS+ 1 321.9023 -0.21 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 124.982 881834.1 77 + 127.0156 173374.8 15 + 142.9926 4317070.5 381 + 289.876 2641035.5 233 + 321.9022 11315838 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295102.txt b/Eawag/MSBNK-Eawag-EQ00295102.txt new file mode 100644 index 0000000000..c04f32cb4b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295102.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00295102 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0920000000-ae116c33ce46fdb7bd97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9943 CH4O2P+ 2 78.9943 -0.36 + 124.9821 C2H6O2PS+ 2 124.9821 0 + 127.0155 C3H8ClO3+ 1 127.0156 -1.44 + 142.9926 C2H8O3PS+ 2 142.9926 0.07 + 289.876 C6H4Cl3NO2PS+ 1 289.876 -0.29 + 321.9023 C7H8Cl3NO3PS+ 1 321.9023 0.08 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 78.9943 385288.1 31 + 124.9821 2031285.1 163 + 127.0155 1433221.9 115 + 142.9926 12407479 999 + 289.876 4356240 350 + 321.9023 791116.8 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295103.txt b/Eawag/MSBNK-Eawag-EQ00295103.txt new file mode 100644 index 0000000000..5b4816fc64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295103.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00295103 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1910000000-3f8d07cf34848bc479ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0185 C2H6S+ 1 62.0185 -0.11 + 78.9943 CH4O2P+ 2 78.9943 -0.46 + 124.9821 C2H6O2PS+ 2 124.9821 0 + 127.0155 C3H8ClO3+ 1 127.0156 -1.5 + 142.9926 C2H8O3PS+ 2 142.9926 -0.04 + 197.9271 C4H3Cl2NO2P+ 3 197.9273 -0.77 + 211.8891 C5HCl3NS+ 2 211.889 0.44 + 229.8996 C5H3Cl3NOS+ 3 229.8995 0.08 + 289.876 C6H4Cl3NO2PS+ 1 289.876 -0.08 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 62.0185 284025.2 26 + 78.9943 1912664.2 178 + 124.9821 1439473.9 134 + 127.0155 1577122 146 + 142.9926 10729395 999 + 197.9271 115543.4 10 + 211.8891 169482 15 + 229.8996 526498 49 + 289.876 1408589.2 131 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295104.txt b/Eawag/MSBNK-Eawag-EQ00295104.txt new file mode 100644 index 0000000000..12fbf27b0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295104.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00295104 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-4900000000-adb6af60c58973b9b754 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9665 COS+ 1 59.9664 0.62 + 62.0185 C2H6S+ 1 62.0185 -0.24 + 78.9943 CH4O2P+ 2 78.9943 -0.56 + 93.01 C2H6O2P+ 2 93.01 0.22 + 124.982 C2H6O2PS+ 2 124.9821 -0.12 + 127.0155 C3H8ClO3+ 1 127.0156 -1.38 + 142.9926 C2H8O3PS+ 2 142.9926 -0.04 + 176.9198 C4HClNOPS+ 2 176.92 -0.58 + 179.9172 C5HCl3N+ 2 179.9169 1.41 + 197.9274 C4H3Cl2NO2P+ 3 197.9273 0.31 + 229.8995 C5H3Cl3NOS+ 3 229.8995 -0.12 + 289.8758 C6H4Cl3NO2PS+ 1 289.876 -0.82 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 59.9665 79163 12 + 62.0185 503455.1 76 + 78.9943 3724923.5 567 + 93.01 67948.7 10 + 124.982 729722 111 + 127.0155 1030142.4 157 + 142.9926 6553691.5 999 + 176.9198 136336.7 20 + 179.9172 78012.5 11 + 197.9274 192362.8 29 + 229.8995 413622.9 63 + 289.8758 179742.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295105.txt b/Eawag/MSBNK-Eawag-EQ00295105.txt new file mode 100644 index 0000000000..aaeb3f60b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295105.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00295105 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-9600000000-578413e02d0c9ebeb6e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9664 COS+ 1 59.9664 -0.21 + 62.0185 C2H6S+ 1 62.0185 -0.36 + 78.9943 CH4O2P+ 2 78.9943 -0.56 + 93.01 C2H6O2P+ 2 93.01 -0.11 + 97.0048 CH6O3P+ 2 97.0049 -0.62 + 106.9449 C3HCl2+ 2 106.945 -0.8 + 124.982 C2H6O2PS+ 2 124.9821 -0.43 + 127.0154 C3H8ClO3+ 1 127.0156 -1.62 + 142.9926 C2H8O3PS+ 2 142.9926 -0.04 + 161.9507 C5H2Cl2NO+ 2 161.9508 -0.3 + 167.9171 C4HCl3N+ 2 167.9169 1.15 + 176.92 C4HClNOPS+ 2 176.92 0.45 + 211.889 C5HCl3NS+ 2 211.889 -0.07 + 229.8999 C5H3Cl3NOS+ 3 229.8995 1.61 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.9664 131965.3 28 + 62.0185 573421.1 122 + 78.9943 4658543 999 + 93.01 210337.1 45 + 97.0048 90075.7 19 + 106.9449 110807.7 23 + 124.982 210973.2 45 + 127.0154 463526.9 99 + 142.9926 2912901.5 624 + 161.9507 83200 17 + 167.9171 138848.2 29 + 176.92 421009.3 90 + 211.889 333761.4 71 + 229.8999 69816 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295106.txt b/Eawag/MSBNK-Eawag-EQ00295106.txt new file mode 100644 index 0000000000..b34d1cf6ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295106.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00295106 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9300000000-e3b9bbb80305d4331e32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9664 COS+ 1 59.9664 -0.59 + 62.0184 C2H6S+ 1 62.0185 -0.48 + 62.9994 CH4OP+ 2 62.9994 -0.66 + 78.9943 CH4O2P+ 2 78.9943 -0.65 + 93.01 C2H6O2P+ 2 93.01 -0.19 + 97.0049 CH6O3P+ 2 97.0049 0.25 + 118.9448 C3HClOP+ 3 118.9448 0.13 + 124.9821 C2H6O2PS+ 2 124.9821 -0.06 + 127.0155 C3H8ClO3+ 1 127.0156 -1.14 + 142.9927 C2H8O3PS+ 2 142.9926 0.18 + 161.9509 C5H2Cl2NO+ 2 161.9508 0.93 + 167.9169 C4HCl3N+ 2 167.9169 -0.03 + 179.9169 C5HCl3N+ 2 179.9169 0.05 + 211.889 C5HCl3NS+ 2 211.889 0.15 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.9664 140640.1 51 + 62.0184 355890.9 129 + 62.9994 73273.7 26 + 78.9943 2751682.8 999 + 93.01 179570.1 65 + 97.0049 107006.8 38 + 118.9448 67037.6 24 + 124.9821 39930.2 14 + 127.0155 181684 65 + 142.9927 881033.4 319 + 161.9509 99424.2 36 + 167.9169 175035.7 63 + 179.9169 35260.4 12 + 211.889 51106.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295107.txt b/Eawag/MSBNK-Eawag-EQ00295107.txt new file mode 100644 index 0000000000..d6e677272a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295107.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00295107 +RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2951 +CH$NAME: Chlorpyrifos-methyl +CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7Cl3NO3PS +CH$EXACT_MASS: 320.8949838 +CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +CH$LINK: CAS 5598-13-0 +CH$LINK: CHEBI 34632 +CH$LINK: KEGG C14520 +CH$LINK: PUBCHEM CID:21803 +CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20493 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.587 min +MS$FOCUSED_ION: BASE_PEAK 321.9024 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-9300000000-dde039c7869dc599cd72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9664 COS+ 1 59.9664 -1.1 + 61.9792 CHClN+ 2 61.9792 -0.23 + 62.0184 C2H6S+ 1 62.0185 -0.42 + 62.9994 CH4OP+ 2 62.9994 -0.84 + 78.9943 CH4O2P+ 2 78.9943 -0.75 + 83.9762 C4HCl+ 3 83.9761 1.27 + 93.01 C2H6O2P+ 2 93.01 0.38 + 97.0047 CH6O3P+ 2 97.0049 -1.88 + 97.979 C3HNOP+ 2 97.979 -0.11 + 102.9404 C3ClS+ 2 102.9404 0.01 + 106.945 C3HCl2+ 2 106.945 0.27 + 108.9715 C5ClN+ 2 108.9714 1.11 + 115.9482 C4HClS+ 3 115.9482 0.41 + 118.9447 C3HClOP+ 3 118.9448 -0.7 + 141.9512 C5HClNS+ 2 141.9513 -0.56 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 59.9664 158426.2 185 + 61.9792 36444.1 42 + 62.0184 94740.4 110 + 62.9994 140462.7 164 + 78.9943 852793.6 999 + 83.9762 31329.9 36 + 93.01 136156.6 159 + 97.0047 40881.2 47 + 97.979 37001.9 43 + 102.9404 32015.9 37 + 106.945 254952.8 298 + 108.9715 140695.1 164 + 115.9482 69628.9 81 + 118.9447 59064 69 + 141.9512 55091.5 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295401.txt b/Eawag/MSBNK-Eawag-EQ00295401.txt new file mode 100644 index 0000000000..2a4863beea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295401.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00295401 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0290000000-6d1c600293ae7593903f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0105 C6H5ClN+ 1 126.0105 0.09 + 186.0139 C8H9ClNS+ 1 186.0139 0.01 + 226.0198 C9H9ClN3S+ 1 226.02 -1.08 + 253.0309 C10H10ClN4S+ 1 253.0309 -0.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 126.0105 24308280 231 + 186.0139 7994099.5 76 + 226.0198 1264441.2 12 + 253.0309 105040952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295402.txt b/Eawag/MSBNK-Eawag-EQ00295402.txt new file mode 100644 index 0000000000..6f746a7d32 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295402.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00295402 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0930000000-204e1b93a3a6a8ebcf53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0105 C6H5ClN+ 1 126.0105 0.09 + 186.0138 C8H9ClNS+ 1 186.0139 -0.16 + 226.02 C9H9ClN3S+ 1 226.02 -0.13 + 253.0309 C10H10ClN4S+ 1 253.0309 -0.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 126.0105 92386232 999 + 186.0138 11552083 124 + 226.02 1670300.6 18 + 253.0309 40805872 441 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295403.txt b/Eawag/MSBNK-Eawag-EQ00295403.txt new file mode 100644 index 0000000000..461e4a7ea6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295403.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00295403 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-aabf358d29b78b9caed6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0338 C6H4N+ 1 90.0338 0.13 + 126.0105 C6H5ClN+ 1 126.0105 0.09 + 186.0139 C8H9ClNS+ 1 186.0139 -0.08 + 253.0308 C10H10ClN4S+ 1 253.0309 -0.56 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 90.0338 2481030 15 + 126.0105 157038848 999 + 186.0139 2436455.5 15 + 253.0308 3147766.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295404.txt b/Eawag/MSBNK-Eawag-EQ00295404.txt new file mode 100644 index 0000000000..aff4818019 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295404.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00295404 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-45254c342092e454d99d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0338 C6H4N+ 1 90.0338 0.22 + 91.0417 C6H5N+ 1 91.0417 0.16 + 98.9996 C5H4Cl+ 1 98.9996 -0.41 + 126.0105 C6H5ClN+ 1 126.0105 -0.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 90.0338 11055322 90 + 91.0417 1632027.1 13 + 98.9996 5784189.5 47 + 126.0105 122304024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295405.txt b/Eawag/MSBNK-Eawag-EQ00295405.txt new file mode 100644 index 0000000000..8d06ace137 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295405.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00295405 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-5900000000-c8da93addac8f9b81110 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.54 + 72.9839 C3H2Cl+ 1 72.984 -0.75 + 90.0338 C6H4N+ 1 90.0338 0.05 + 91.0417 C6H5N+ 1 91.0417 0.16 + 98.9996 C5H4Cl+ 1 98.9996 -0.25 + 126.0105 C6H5ClN+ 1 126.0105 -0.16 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 63.0229 2409833.2 27 + 72.9839 2870580.2 32 + 90.0338 24462686 280 + 91.0417 4528249 51 + 98.9996 17184712 196 + 126.0105 87270688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295406.txt b/Eawag/MSBNK-Eawag-EQ00295406.txt new file mode 100644 index 0000000000..ae3b576976 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295406.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00295406 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004m-9500000000-abaac3b3ea944c793d29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.17 + 64.0181 C4H2N+ 1 64.0182 -0.64 + 65.0386 C5H5+ 1 65.0386 -0.13 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 80.0494 C5H6N+ 1 80.0495 -1.2 + 90.0339 C6H4N+ 1 90.0338 0.39 + 91.0417 C6H5N+ 1 91.0417 0.42 + 98.9996 C5H4Cl+ 1 98.9996 -0.02 + 126.0105 C6H5ClN+ 1 126.0105 0.21 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.0229 6666238 124 + 64.0181 951776.9 17 + 65.0386 1221227.1 22 + 72.9839 10216798 191 + 80.0494 805542.4 15 + 90.0339 34315028 641 + 91.0417 8203483 153 + 98.9996 32797938 613 + 126.0105 53412308 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295407.txt b/Eawag/MSBNK-Eawag-EQ00295407.txt new file mode 100644 index 0000000000..4b24290fd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295407.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00295407 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dm-9000000000-caa63512a116680b24db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0152 C5H2+ 1 62.0151 0.98 + 63.0229 C5H3+ 1 63.0229 -0.3 + 64.0181 C4H2N+ 1 64.0182 -0.76 + 64.0307 C5H4+ 1 64.0308 -0.32 + 65.0386 C5H5+ 1 65.0386 0.22 + 72.9839 C3H2Cl+ 1 72.984 -0.33 + 80.0494 C5H6N+ 1 80.0495 -0.34 + 90.0338 C6H4N+ 1 90.0338 0.13 + 91.0417 C6H5N+ 1 91.0417 0 + 98.9996 C5H4Cl+ 1 98.9996 -0.25 + 126.0105 C6H5ClN+ 1 126.0105 0.03 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 62.0152 830738.7 22 + 63.0229 13903617 382 + 64.0181 2842532.2 78 + 64.0307 888059.4 24 + 65.0386 1394201.2 38 + 72.9839 36344828 999 + 80.0494 394685.5 10 + 90.0338 19753740 542 + 91.0417 8793142 241 + 98.9996 31966710 878 + 126.0105 8584992 235 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295408.txt b/Eawag/MSBNK-Eawag-EQ00295408.txt new file mode 100644 index 0000000000..bb0d6be996 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295408.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00295408 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-81be43cb3d1544768e2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 -0.01 + 63.0229 C5H3+ 1 63.0229 -0.36 + 64.0182 C4H2N+ 1 64.0182 -0.04 + 64.0307 C5H4+ 1 64.0308 -0.32 + 65.0386 C5H5+ 1 65.0386 0.57 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 90.0338 C6H4N+ 1 90.0338 -0.04 + 91.0417 C6H5N+ 1 91.0417 0.16 + 98.9996 C5H4Cl+ 1 98.9996 -0.33 + 126.0104 C6H5ClN+ 1 126.0105 -0.58 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 62.0151 1764999 31 + 63.0229 15414028 271 + 64.0182 4744984 83 + 64.0307 1763584.8 31 + 65.0386 834542.4 14 + 72.9839 56667068 999 + 90.0338 6739802 118 + 91.0417 4948748 87 + 98.9996 13883746 244 + 126.0104 1278776.6 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295409.txt b/Eawag/MSBNK-Eawag-EQ00295409.txt new file mode 100644 index 0000000000..f855043a47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295409.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00295409 +RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2954 +CH$NAME: Thiacloprid +CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023645 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$LINK: CAS 111988-49-9 +CH$LINK: CHEBI 39176 +CH$LINK: PUBCHEM CID:115224 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: CHEMSPIDER 21865404 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min +MS$FOCUSED_ION: BASE_PEAK 253.031 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-66c0c6a6e9d58dc04b76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 -0.38 + 63.0229 C5H3+ 1 63.0229 -0.42 + 72.9839 C3H2Cl+ 1 72.984 -0.33 + 91.0416 C6H5N+ 1 91.0417 -0.42 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.0151 3532547.8 68 + 63.0229 13594645 262 + 72.9839 51816080 999 + 91.0416 1725147.1 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295701.txt b/Eawag/MSBNK-Eawag-EQ00295701.txt new file mode 100644 index 0000000000..c8246972f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295701.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00295701 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-2090000000-1bbc39edfc3a8ca619d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 125.0151 C7H6Cl+ 1 125.0153 -1.61 + 220.0892 C13H15ClN+ 1 220.0888 2 + 289.1214 C15H18ClN4+ 1 289.1215 -0.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.04 94206936 288 + 125.0151 3638564 11 + 220.0892 3984256.8 12 + 289.1214 326685024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295702.txt b/Eawag/MSBNK-Eawag-EQ00295702.txt new file mode 100644 index 0000000000..0e5dd85e5b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295702.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00295702 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9110000000-5165a71133724b8d12b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.05 + 125.0153 C7H6Cl+ 1 125.0153 0.4 + 151.031 C9H8Cl+ 1 151.0309 0.35 + 178.0418 C10H9ClN+ 1 178.0418 0.21 + 220.0888 C13H15ClN+ 1 220.0888 0.27 + 289.1214 C15H18ClN4+ 1 289.1215 -0.13 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.04 322979712 999 + 125.0153 30611062 94 + 151.031 8200247 25 + 178.0418 3851883.5 11 + 220.0888 11671196 36 + 289.1214 53403076 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295703.txt b/Eawag/MSBNK-Eawag-EQ00295703.txt new file mode 100644 index 0000000000..645c28e3bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295703.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00295703 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9300000000-cff140d5e893823f9efc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 125.0153 C7H6Cl+ 1 125.0153 0.4 + 151.0309 C9H8Cl+ 1 151.0309 0.25 + 164.0262 C9H7ClN+ 1 164.0262 0.02 + 178.0419 C10H9ClN+ 1 178.0418 0.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.04 259127504 999 + 125.0153 68381464 263 + 151.0309 16804112 64 + 164.0262 4959259 19 + 178.0419 4375249.5 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295704.txt b/Eawag/MSBNK-Eawag-EQ00295704.txt new file mode 100644 index 0000000000..54e9f6c05d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295704.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00295704 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9500000000-7cb6d179f45c5ab9f465 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 115.0543 C9H7+ 1 115.0542 0.92 + 116.062 C9H8+ 1 116.0621 -0.1 + 125.0153 C7H6Cl+ 1 125.0153 0.52 + 151.031 C9H8Cl+ 1 151.0309 0.45 + 164.0261 C9H7ClN+ 1 164.0262 -0.36 + 178.0417 C10H9ClN+ 1 178.0418 -0.47 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.04 222311792 999 + 115.0543 2344644.8 10 + 116.062 2449714.2 11 + 125.0153 100483248 451 + 151.031 17346732 77 + 164.0261 6215126.5 27 + 178.0417 2826257 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295705.txt b/Eawag/MSBNK-Eawag-EQ00295705.txt new file mode 100644 index 0000000000..2d9920483c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295705.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00295705 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9600000000-7b083b300a8e2c2af8c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 82.0399 C3H4N3+ 1 82.04 -0.79 + 89.0386 C7H5+ 1 89.0386 -0.02 + 98.9996 C5H4Cl+ 1 98.9996 -0.1 + 115.0543 C9H7+ 1 115.0542 0.32 + 116.0621 C9H8+ 1 116.0621 0.63 + 125.0153 C7H6Cl+ 1 125.0153 0.59 + 128.0494 C9H6N+ 1 128.0495 -0.34 + 130.0652 C9H8N+ 1 130.0651 0.87 + 150.0104 C8H5ClN+ 1 150.0105 -0.66 + 151.0309 C9H8Cl+ 1 151.0309 -0.05 + 164.0262 C9H7ClN+ 1 164.0262 0.2 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 70.04 180170576 999 + 82.0399 2639278.8 14 + 89.0386 6884472 38 + 98.9996 2005646.6 11 + 115.0543 4570359 25 + 116.0621 7090926 39 + 125.0153 102830888 570 + 128.0494 1852252 10 + 130.0652 2455219.5 13 + 150.0104 2407177 13 + 151.0309 8526531 47 + 164.0262 4154959.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295706.txt b/Eawag/MSBNK-Eawag-EQ00295706.txt new file mode 100644 index 0000000000..7928cafbe0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295706.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00295706 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9500000000-ee1f9c82a57b3dd13624 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 82.04 C3H4N3+ 1 82.04 0.7 + 89.0386 C7H5+ 1 89.0386 0.07 + 90.0464 C7H6+ 1 90.0464 0.35 + 98.9996 C5H4Cl+ 1 98.9996 -0.02 + 102.0464 C8H6+ 1 102.0464 -0.32 + 115.0543 C9H7+ 1 115.0542 0.78 + 116.062 C9H8+ 1 116.0621 -0.1 + 125.0153 C7H6Cl+ 1 125.0153 0.52 + 128.0494 C9H6N+ 1 128.0495 -0.46 + 130.0653 C9H8N+ 1 130.0651 1.23 + 150.0104 C8H5ClN+ 1 150.0105 -0.36 + 151.0309 C9H8Cl+ 1 151.0309 0.05 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 70.04 149261584 999 + 82.04 3226737.8 21 + 89.0386 17043884 114 + 90.0464 4154613 27 + 98.9996 8165285.5 54 + 102.0464 1594087.5 10 + 115.0543 6595983 44 + 116.062 10562320 70 + 125.0153 88259288 590 + 128.0494 2989167.2 20 + 130.0653 2528135.8 16 + 150.0104 2057370.2 13 + 151.0309 2606080.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295707.txt b/Eawag/MSBNK-Eawag-EQ00295707.txt new file mode 100644 index 0000000000..8d871cfe94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295707.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00295707 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9300000000-c5eced0595ed9b07889f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.19 + 65.0386 C5H5+ 1 65.0386 0.69 + 70.04 C2H4N3+ 1 70.04 0.27 + 72.984 C3H2Cl+ 1 72.984 0.61 + 74.9996 C3H4Cl+ 1 74.9996 -0.4 + 75.023 C6H3+ 1 75.0229 1.35 + 82.0401 C3H4N3+ 1 82.04 1.16 + 89.0386 C7H5+ 1 89.0386 0.16 + 90.0465 C7H6+ 1 90.0464 0.69 + 95.0493 C3H10ClN+ 1 95.0496 -2.97 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 102.0465 C8H6+ 1 102.0464 1.33 + 115.0543 C9H7+ 1 115.0542 0.32 + 116.0621 C9H8+ 1 116.0621 0.49 + 119.0493 C5H10ClN+ 1 119.0496 -2.97 + 122.9996 C7H4Cl+ 1 122.9996 0.34 + 125.0153 C7H6Cl+ 1 125.0153 0.65 + 128.0622 C10H8+ 1 128.0621 1.18 + 129.0446 C8H5N2+ 1 129.0447 -0.77 + 130.0652 C9H8N+ 1 130.0651 0.29 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.0229 7593707 77 + 65.0386 2341714.2 23 + 70.04 97695584 999 + 72.984 3434612.2 35 + 74.9996 1531763.9 15 + 75.023 2461571.2 25 + 82.0401 2811175.8 28 + 89.0386 39520872 404 + 90.0465 12764620 130 + 95.0493 1464577 14 + 98.9996 21491120 219 + 102.0465 3179844.5 32 + 115.0543 10527109 107 + 116.0621 7789558 79 + 119.0493 1191541.4 12 + 122.9996 2106903.5 21 + 125.0153 40750800 416 + 128.0622 1417145 14 + 129.0446 2308184 23 + 130.0652 1321688 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295708.txt b/Eawag/MSBNK-Eawag-EQ00295708.txt new file mode 100644 index 0000000000..a94c564a4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295708.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ00295708 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dr-9100000000-841beb2b80b1f8ed9250 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.02 + 51.0229 C4H3+ 1 51.0229 -1.05 + 61.0073 C5H+ 1 61.0073 0.23 + 62.0152 C5H2+ 1 62.0151 2.14 + 63.0229 C5H3+ 1 63.0229 0.25 + 64.0308 C5H4+ 1 64.0308 0.39 + 65.0386 C5H5+ 1 65.0386 0.1 + 66.0464 C5H6+ 1 66.0464 -0.04 + 70.04 C2H4N3+ 1 70.04 0.27 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 74.0151 C6H2+ 1 74.0151 -0.41 + 74.9997 C3H4Cl+ 1 74.9996 0.82 + 75.0229 C6H3+ 1 75.0229 0.03 + 76.0308 C6H4+ 1 76.0308 0.28 + 77.0387 C6H5+ 1 77.0386 1.38 + 82.0399 C3H4N3+ 1 82.04 -0.61 + 89.0386 C7H5+ 1 89.0386 0.16 + 90.0465 C7H6+ 1 90.0464 0.86 + 95.0492 C3H10ClN+ 1 95.0496 -4.98 + 96.984 C5H2Cl+ 1 96.984 0.51 + 98.9996 C5H4Cl+ 1 98.9996 0.36 + 102.0465 C8H6+ 1 102.0464 0.73 + 103.0543 C8H7+ 1 103.0542 0.55 + 115.0542 C9H7+ 1 115.0542 0.12 + 116.0621 C9H8+ 1 116.0621 0.36 + 119.0491 C5H10ClN+ 1 119.0496 -4.37 + 122.9997 C7H4Cl+ 1 122.9996 0.53 + 125.0153 C7H6Cl+ 1 125.0153 0.59 + 128.0623 C10H8+ 1 128.0621 1.66 + 130.0652 C9H8N+ 1 130.0651 0.52 + 152.0618 C12H8+ 1 152.0621 -1.98 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0152 720957.5 13 + 51.0229 1906145.6 34 + 61.0073 663440.8 12 + 62.0152 2214038.5 40 + 63.0229 18678234 338 + 64.0308 927915.4 16 + 65.0386 3806822.2 69 + 66.0464 1252148.1 22 + 70.04 55078080 999 + 72.9839 12125143 219 + 74.0151 594811.6 10 + 74.9997 2194406.2 39 + 75.0229 6885927 124 + 76.0308 626388.6 11 + 77.0387 747384.9 13 + 82.0399 1123445.8 20 + 89.0386 44851784 813 + 90.0465 14206052 257 + 95.0492 1919442.2 34 + 96.984 994694.6 18 + 98.9996 23313136 422 + 102.0465 3795412.2 68 + 103.0543 840183.4 15 + 115.0542 13983682 253 + 116.0621 3329621 60 + 119.0491 661546.8 11 + 122.9997 1525579.8 27 + 125.0153 11369240 206 + 128.0623 1482653.6 26 + 130.0652 974794.2 17 + 152.0618 617382.9 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00295709.txt b/Eawag/MSBNK-Eawag-EQ00295709.txt new file mode 100644 index 0000000000..5465ac9b63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00295709.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ00295709 +RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2957 +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.1141742 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 01.05.1993 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min +MS$FOCUSED_ION: BASE_PEAK 289.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022i-9000000000-b48f06f012d11357685c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.42 + 51.023 C4H3+ 1 51.0229 0.97 + 53.0387 C4H5+ 1 53.0386 2.55 + 61.0073 C5H+ 1 61.0073 0.67 + 62.0151 C5H2+ 1 62.0151 0.18 + 63.0229 C5H3+ 1 63.0229 0.31 + 64.0307 C5H4+ 1 64.0308 -0.08 + 65.0387 C5H5+ 1 65.0386 1.16 + 70.04 C2H4N3+ 1 70.04 0.49 + 72.984 C3H2Cl+ 1 72.984 0.3 + 74.0152 C6H2+ 1 74.0151 1.45 + 74.9996 C3H4Cl+ 1 74.9996 0.52 + 75.0229 C6H3+ 1 75.0229 0.23 + 76.0307 C6H4+ 1 76.0308 -0.43 + 77.0385 C6H5+ 1 77.0386 -1.09 + 89.0386 C7H5+ 1 89.0386 0.33 + 90.0465 C7H6+ 1 90.0464 0.78 + 95.0492 C3H10ClN+ 1 95.0496 -4.5 + 98.9997 C5H4Cl+ 1 98.9996 0.52 + 102.0463 C8H6+ 1 102.0464 -0.61 + 103.0541 C8H7+ 1 103.0542 -1.37 + 115.0543 C9H7+ 1 115.0542 0.32 + 125.0152 C7H6Cl+ 1 125.0153 -0.09 + 128.0619 C10H8+ 1 128.0621 -1.32 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0151 2346745 72 + 51.023 2978728.8 92 + 53.0387 699815.1 21 + 61.0073 1571898.5 48 + 62.0151 6232943.5 193 + 63.0229 25410846 787 + 64.0307 2135395.8 66 + 65.0387 3104606.5 96 + 70.04 24140808 748 + 72.984 16998108 526 + 74.0152 2441699 75 + 74.9996 1313521.2 40 + 75.0229 7721489 239 + 76.0307 1038000.9 32 + 77.0385 890048.5 27 + 89.0386 32236524 999 + 90.0465 5453313 168 + 95.0492 2059430.2 63 + 98.9997 10509789 325 + 102.0463 2731840.8 84 + 103.0541 425088.2 13 + 115.0543 9850449 305 + 125.0152 1561837.5 48 + 128.0619 657936.8 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304401.txt b/Eawag/MSBNK-Eawag-EQ00304401.txt new file mode 100644 index 0000000000..0e4014f364 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304401.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00304401 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-87484fce29d3163f6183 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.0103 C7H5ClN+ 1 138.0105 -1.61 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 138.0103 11249192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304402.txt b/Eawag/MSBNK-Eawag-EQ00304402.txt new file mode 100644 index 0000000000..0ff5e0ab4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304402.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00304402 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-29c2e375dc008abb7b5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0401 C7H4N3+ 1 130.04 1.17 + 138.0103 C7H5ClN+ 1 138.0105 -1.5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 130.0401 199389.9 12 + 138.0103 15894881 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304403.txt b/Eawag/MSBNK-Eawag-EQ00304403.txt new file mode 100644 index 0000000000..0a0bee1ee9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304403.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00304403 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-a1f49e067386ff1b6adc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0337 C7H4N+ 1 102.0338 -1.28 + 130.0398 C7H4N3+ 1 130.04 -1.41 + 138.0103 C7H5ClN+ 1 138.0105 -1.72 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 102.0337 188267.5 14 + 130.0398 1643942.1 125 + 138.0103 13067789 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304404.txt b/Eawag/MSBNK-Eawag-EQ00304404.txt new file mode 100644 index 0000000000..e610bdef7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304404.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00304404 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0019-0900000000-511b7d463f767345dcec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.023 C6H3+ 1 75.0229 0.49 + 92.0494 C6H6N+ 1 92.0495 -0.45 + 102.0337 C7H4N+ 1 102.0338 -0.98 + 130.0398 C7H4N3+ 1 130.04 -1.06 + 138.0103 C7H5ClN+ 1 138.0105 -1.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 75.023 102799.8 11 + 92.0494 134706.4 15 + 102.0337 901154.6 103 + 130.0398 4372768.5 503 + 138.0103 8681895 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304405.txt b/Eawag/MSBNK-Eawag-EQ00304405.txt new file mode 100644 index 0000000000..e12a24eaa4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304405.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00304405 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001r-0900000000-d424f62a8138b473ebac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.68 + 75.0229 C6H3+ 1 75.0229 -0.93 + 76.0181 C5H2N+ 1 76.0182 -0.66 + 78.0338 C5H4N+ 1 78.0338 -0.78 + 92.0494 C6H6N+ 1 92.0495 -0.87 + 102.0337 C7H4N+ 1 102.0338 -1.35 + 130.0398 C7H4N3+ 1 130.04 -1.41 + 138.0103 C7H5ClN+ 1 138.0105 -1.27 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 51.0229 259490.1 49 + 75.0229 548654.9 103 + 76.0181 112231 21 + 78.0338 148081.7 27 + 92.0494 156547.4 29 + 102.0337 1857882.9 351 + 130.0398 5285421.5 999 + 138.0103 4158243.2 785 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304406.txt b/Eawag/MSBNK-Eawag-EQ00304406.txt new file mode 100644 index 0000000000..b7a43a153c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304406.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00304406 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f89-2900000000-3f667c3d74b405c89f4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.68 + 52.0182 C3H2N+ 1 52.0182 -0.27 + 75.0229 C6H3+ 1 75.0229 -0.93 + 76.0181 C5H2N+ 1 76.0182 -0.66 + 78.0339 C5H4N+ 1 78.0338 0.49 + 92.0494 C6H6N+ 1 92.0495 -0.54 + 102.0337 C7H4N+ 1 102.0338 -1.2 + 130.0398 C7H4N3+ 1 130.04 -1.17 + 138.0103 C7H5ClN+ 1 138.0105 -1.16 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 51.0229 592187.9 115 + 52.0182 95741 18 + 75.0229 1470461.8 286 + 76.0181 304443.1 59 + 78.0339 132194.2 25 + 92.0494 177784.3 34 + 102.0337 2929137.5 569 + 130.0398 5135690 999 + 138.0103 1646100.5 320 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304407.txt b/Eawag/MSBNK-Eawag-EQ00304407.txt new file mode 100644 index 0000000000..73c0d0ace6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304407.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00304407 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9600000000-9aff075fbb9b4c7af129 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.9 + 51.0229 C4H3+ 1 51.0229 -1.35 + 52.0181 C3H2N+ 1 52.0182 -1 + 74.0151 C6H2+ 1 74.0151 -0.46 + 75.0228 C6H3+ 1 75.0229 -1.34 + 76.0181 C5H2N+ 1 76.0182 -1.56 + 102.0337 C7H4N+ 1 102.0338 -1.5 + 130.0398 C7H4N3+ 1 130.04 -1.64 + 138.0102 C7H5ClN+ 1 138.0105 -2.38 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0151 188620.5 46 + 51.0229 1849407 457 + 52.0181 186603.1 46 + 74.0151 322911.5 79 + 75.0228 4042506 999 + 76.0181 1264199.8 312 + 102.0337 2938349.8 726 + 130.0398 2194084.8 542 + 138.0102 193948.1 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304408.txt b/Eawag/MSBNK-Eawag-EQ00304408.txt new file mode 100644 index 0000000000..a550366d8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304408.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00304408 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9100000000-b9e3605a89e01cb6ffb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.13 + 51.0229 C4H3+ 1 51.0229 -1.13 + 52.0181 C3H2N+ 1 52.0182 -1.44 + 74.015 C6H2+ 1 74.0151 -1.49 + 75.0228 C6H3+ 1 75.0229 -1.24 + 76.0181 C5H2N+ 1 76.0182 -1.16 + 102.0337 C7H4N+ 1 102.0338 -1.05 + 130.0399 C7H4N3+ 1 130.04 -0.82 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.015 391335.8 92 + 51.0229 2191891.2 516 + 52.0181 262492.1 61 + 74.015 1167463.4 274 + 75.0228 4243088.5 999 + 76.0181 1841873 433 + 102.0337 924402.2 217 + 130.0399 444186.1 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304409.txt b/Eawag/MSBNK-Eawag-EQ00304409.txt new file mode 100644 index 0000000000..c51d03d6d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304409.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00304409 +RECORD_TITLE: Clofentezine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3044 +CH$NAME: Clofentezine +CH$NAME: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl2N4 +CH$EXACT_MASS: 302.0126016 +CH$SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H +CH$LINK: CAS 94-02-0 +CH$LINK: CHEBI 39315 +CH$LINK: KEGG C18576 +CH$LINK: PUBCHEM CID:73670 +CH$LINK: INCHIKEY UXADOQPNKNTIHB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66321 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.787 min +MS$FOCUSED_ION: BASE_PEAK 303.0196 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.0199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-14d8a0c65c55f70315d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.9 + 51.0229 C4H3+ 1 51.0229 -0.83 + 52.0182 C3H2N+ 1 52.0182 -0.05 + 74.015 C6H2+ 1 74.0151 -0.98 + 75.0228 C6H3+ 1 75.0229 -1.04 + 76.0181 C5H2N+ 1 76.0182 -1.26 + 102.0336 C7H4N+ 1 102.0338 -2.32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0151 617294.3 193 + 51.0229 1355158.9 425 + 52.0182 226559.4 71 + 74.015 2220083.8 696 + 75.0228 3183208 999 + 76.0181 1713719.2 537 + 102.0336 191542.8 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304701.txt b/Eawag/MSBNK-Eawag-EQ00304701.txt new file mode 100644 index 0000000000..97bb5bb079 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304701.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00304701 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-0790000000-44356a125f83455e2e3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0155 C2H8O4P+ 2 127.0155 0.55 + 144.9817 C3H7Cl2O2+ 2 144.9818 -0.54 + 220.9532 C4H8Cl2O4P+ 1 220.9532 0.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 127.0155 158708080 705 + 144.9817 21940662 97 + 220.9532 224821168 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304702.txt b/Eawag/MSBNK-Eawag-EQ00304702.txt new file mode 100644 index 0000000000..f25b52ac71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304702.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00304702 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0930000000-892e9879898f0afaf1fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9944 CH4O2P+ 2 78.9943 0.12 + 127.0155 C2H8O4P+ 2 127.0155 0.25 + 144.9817 C2H7ClO3P+ 2 144.9816 0.47 + 220.9532 C4H8Cl2O4P+ 1 220.9532 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 78.9944 3194137.2 12 + 127.0155 257094576 999 + 144.9817 21819012 84 + 220.9532 100030992 388 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304703.txt b/Eawag/MSBNK-Eawag-EQ00304703.txt new file mode 100644 index 0000000000..c45fc1f921 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304703.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00304703 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-fe5b7c7adc721da9c235 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9943 CH4O2P+ 2 78.9943 -0.27 + 96.9605 CH3ClOP+ 2 96.9605 0.43 + 112.9997 CH6O4P+ 2 112.9998 -1.14 + 127.0155 C2H8O4P+ 2 127.0155 0.01 + 144.9816 C2H7ClO3P+ 2 144.9816 0.37 + 220.9531 C4H8Cl2O4P+ 1 220.9532 -0.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 78.9943 22902356 67 + 96.9605 4742713 13 + 112.9997 3971623.2 11 + 127.0155 339311200 999 + 144.9816 9935674 29 + 220.9531 10644875 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304704.txt b/Eawag/MSBNK-Eawag-EQ00304704.txt new file mode 100644 index 0000000000..acb8c652eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304704.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00304704 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-2900000000-08de55382cf1ca2aced7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9943 CH4O2P+ 2 78.9943 -0.07 + 96.9605 CH3ClOP+ 2 96.9605 0.43 + 112.9998 CH6O4P+ 2 112.9998 0.14 + 127.0155 C2H8O4P+ 2 127.0155 0.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 78.9943 59712820 218 + 96.9605 8790744 32 + 112.9998 7887380 28 + 127.0155 272952576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304705.txt b/Eawag/MSBNK-Eawag-EQ00304705.txt new file mode 100644 index 0000000000..7576401b1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304705.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00304705 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-4900000000-cb73a304524965df1409 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9762 C2HCl+ 2 59.9761 0.71 + 78.9943 CH4O2P+ 2 78.9943 -0.07 + 96.9605 CH3ClOP+ 2 96.9605 0.43 + 97.0049 CH6O3P+ 2 97.0049 0.33 + 112.9998 CH6O4P+ 2 112.9998 0.07 + 127.0155 C2H8O4P+ 2 127.0155 0.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.9762 2400547.5 17 + 78.9943 57462156 429 + 96.9605 6597888 49 + 97.0049 3110259.5 23 + 112.9998 11967387 89 + 127.0155 133692968 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304706.txt b/Eawag/MSBNK-Eawag-EQ00304706.txt new file mode 100644 index 0000000000..006ac2578f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304706.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00304706 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-7900000000-354f168dc15dea2bac48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9761 C2HCl+ 2 59.9761 0.32 + 64.9787 H2O2P+ 2 64.9787 0.58 + 78.9943 CH4O2P+ 2 78.9943 -0.17 + 82.9449 CHCl2+ 2 82.945 -0.61 + 96.9605 CH3ClOP+ 2 96.9605 0.67 + 97.0048 CH6O3P+ 2 97.0049 -0.7 + 98.9841 H4O4P+ 2 98.9842 -0.81 + 111.9478 C2H2Cl2O+ 2 111.9477 0.45 + 112.9998 CH6O4P+ 2 112.9998 -0.2 + 127.0155 C2H8O4P+ 2 127.0155 0.13 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 59.9761 5484279.5 102 + 64.9787 840702.6 15 + 78.9943 38058096 713 + 82.9449 914143.6 17 + 96.9605 4105041.2 76 + 97.0048 2106867.5 39 + 98.9841 1158796 21 + 111.9478 1171230.2 21 + 112.9998 10845797 203 + 127.0155 53302244 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304707.txt b/Eawag/MSBNK-Eawag-EQ00304707.txt new file mode 100644 index 0000000000..da710ff181 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304707.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00304707 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-9400000000-99c49dfcdb8cf9bd3d2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9761 C2HCl+ 2 59.9761 0.13 + 62.9632 CClO+ 2 62.9632 -0.67 + 64.9787 H2O2P+ 2 64.9787 0.11 + 75.9711 C2HClO+ 2 75.971 0.67 + 76.9788 CH2O2P+ 2 76.9787 0.8 + 78.9943 CH4O2P+ 2 78.9943 -0.36 + 82.9448 ClHOP+ 2 82.9448 0.51 + 96.9605 CH3ClOP+ 2 96.9605 0.2 + 97.0047 CH6O3P+ 2 97.0049 -1.8 + 112.9998 CH6O4P+ 2 112.9998 -0.33 + 127.0155 C2H8O4P+ 2 127.0155 0.37 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.9761 14973479 999 + 62.9632 1007715.9 67 + 64.9787 1405219.8 93 + 75.9711 554269.8 36 + 76.9788 1122894.5 74 + 78.9943 14707525 981 + 82.9448 1164815.6 77 + 96.9605 1200082.6 80 + 97.0047 910626.4 60 + 112.9998 7902320 527 + 127.0155 12395398 826 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304708.txt b/Eawag/MSBNK-Eawag-EQ00304708.txt new file mode 100644 index 0000000000..ffadf8f471 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304708.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00304708 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-fd447dce693a55f20aae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9762 C2HCl+ 2 59.9761 0.58 + 75.971 C2HClO+ 2 75.971 -0.13 + 78.9944 CH4O2P+ 2 78.9943 0.22 + 82.9451 CHCl2+ 2 82.945 0.86 + 98.9841 H4O4P+ 2 98.9842 -1.04 + 127.0155 C2H8O4P+ 2 127.0155 0.07 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.9762 24721668 999 + 75.971 380952.1 15 + 78.9944 5289949.5 213 + 82.9451 1240669.9 50 + 98.9841 1333874.6 53 + 127.0155 1982199.4 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ00304709.txt b/Eawag/MSBNK-Eawag-EQ00304709.txt new file mode 100644 index 0000000000..da09f0be48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00304709.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00304709 +RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3047 +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.9459007 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.096 min +MS$FOCUSED_ION: BASE_PEAK 220.9533 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-837883ee9e1b4c0f9d73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9762 C2HCl+ 2 59.9761 0.51 + 62.9632 CClO+ 2 62.9632 -0.49 + 76.9785 CH2O2P+ 2 76.9787 -2.08 + 82.9449 ClHOP+ 2 82.9448 0.87 + 112.9998 CH6O4P+ 2 112.9998 0.21 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 59.9762 27134770 999 + 62.9632 1410358.8 51 + 76.9785 551072.3 20 + 82.9449 857048.1 31 + 112.9998 707834.9 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305101.txt b/Eawag/MSBNK-Eawag-EQ00305101.txt new file mode 100644 index 0000000000..b63006b2c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305101.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305101 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0390000000-58eba07c07e61d9b732f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.62 + 161.987 C6H6Cl2N+ 2 161.9872 -1.11 + 218.0132 C9H10Cl2NO+ 1 218.0134 -0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0335 1928506.5 20 + 161.987 33358436 357 + 218.0132 93275504 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305102.txt b/Eawag/MSBNK-Eawag-EQ00305102.txt new file mode 100644 index 0000000000..b1ebd639b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305102.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00305102 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03xr-0970000000-e3ff0ae1fbb73862700b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.55 + 127.0182 C6H6ClN+ 2 127.0183 -0.86 + 161.987 C6H6Cl2N+ 2 161.9872 -1.01 + 218.0133 C9H10Cl2NO+ 1 218.0134 -0.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0335 4178609.2 68 + 127.0182 3437731.2 56 + 161.987 60505760 999 + 218.0133 53967436 891 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305103.txt b/Eawag/MSBNK-Eawag-EQ00305103.txt new file mode 100644 index 0000000000..f10ac23816 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305103.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00305103 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-5c343791de6a1a216ad1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.42 + 127.0183 C6H6ClN+ 2 127.0183 -0.37 + 161.987 C6H6Cl2N+ 2 161.9872 -0.82 + 218.0133 C9H10Cl2NO+ 1 218.0134 -0.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0335 8793724 162 + 127.0183 23179984 427 + 161.987 54107324 999 + 218.0133 5371928 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305104.txt b/Eawag/MSBNK-Eawag-EQ00305104.txt new file mode 100644 index 0000000000..4b0784f414 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305104.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305104 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-09f8868119ae165d275f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.35 + 127.0183 C6H6ClN+ 2 127.0183 -0.43 + 161.987 C6H6Cl2N+ 2 161.9872 -0.92 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0335 9083550 175 + 127.0183 51811628 999 + 161.987 19744336 380 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305105.txt b/Eawag/MSBNK-Eawag-EQ00305105.txt new file mode 100644 index 0000000000..9cd143922f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305105.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305105 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-5719ec252e723a131e39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.69 + 127.0182 C6H6ClN+ 2 127.0183 -0.8 + 161.987 C6H6Cl2N+ 2 161.9872 -1.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0335 6887123.5 106 + 127.0182 64769620 999 + 161.987 4330657 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305106.txt b/Eawag/MSBNK-Eawag-EQ00305106.txt new file mode 100644 index 0000000000..6e66c65870 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305106.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305106 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-26bc4b395b2d9f18d0f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.62 + 100.0073 C5H5Cl+ 1 100.0074 -0.97 + 127.0183 C6H6ClN+ 2 127.0183 -0.55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0335 4254842.5 76 + 100.0073 788032.9 14 + 127.0183 55612844 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305107.txt b/Eawag/MSBNK-Eawag-EQ00305107.txt new file mode 100644 index 0000000000..6e26149537 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305107.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00305107 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-2900000000-9c3eebafb44a7f3b8e45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.09 + 65.0385 C5H5+ 1 65.0386 -0.72 + 91.0415 C6H5N+ 1 91.0417 -1.26 + 92.0494 C6H6N+ 1 92.0495 -0.71 + 98.9994 C5H4Cl+ 1 98.9996 -1.56 + 100.0073 C5H5Cl+ 1 100.0074 -0.81 + 110.0602 C6H8NO+ 1 110.06 1.32 + 127.0182 C6H6ClN+ 2 127.0183 -0.68 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0335 1198658.5 36 + 65.0385 3369982 102 + 91.0415 1105799.1 33 + 92.0494 4744278.5 144 + 98.9994 341372.4 10 + 100.0073 4359381 132 + 110.0602 551642.1 16 + 127.0182 32803752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305108.txt b/Eawag/MSBNK-Eawag-EQ00305108.txt new file mode 100644 index 0000000000..a20f306821 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305108.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00305108 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-016u-9700000000-b871c4f159ce4ba84f74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.63 + 64.0308 C5H4+ 1 64.0308 1.35 + 65.0385 C5H5+ 1 65.0386 -0.95 + 72.9839 C3H2Cl+ 1 72.984 -0.96 + 91.0416 C6H5N+ 1 91.0417 -1.01 + 92.0494 C6H6N+ 1 92.0495 -0.96 + 98.9996 C5H4Cl+ 1 98.9996 0.36 + 100.0073 C5H5Cl+ 1 100.0074 -1.27 + 110.06 C6H8NO+ 1 110.06 -0.06 + 127.0182 C6H6ClN+ 2 127.0183 -0.68 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0228 558694.9 61 + 64.0308 496966.8 54 + 65.0385 9040704 999 + 72.9839 224151 24 + 91.0416 1138903.1 125 + 92.0494 5149978 569 + 98.9996 485569.2 53 + 100.0073 3971926.2 438 + 110.06 569712.6 62 + 127.0182 8809048 973 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305109.txt b/Eawag/MSBNK-Eawag-EQ00305109.txt new file mode 100644 index 0000000000..f5224ab53c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305109.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00305109 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 218.0133 +MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-97c9c25ec1ab09887b4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.11 + 65.0385 C5H5+ 1 65.0386 -0.72 + 72.9838 C3H2Cl+ 1 72.984 -1.48 + 91.0416 C6H5N+ 1 91.0417 -0.51 + 92.0494 C6H6N+ 1 92.0495 -0.96 + 98.9994 C5H4Cl+ 1 98.9996 -2.49 + 100.0074 C5H5Cl+ 1 100.0074 -0.66 + 110.06 C6H8NO+ 1 110.06 0 + 127.0183 C6H6ClN+ 2 127.0183 -0.43 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.0229 1066659.5 114 + 65.0385 9283598 999 + 72.9838 503494 54 + 91.0416 585291.8 62 + 92.0494 1913662.1 205 + 98.9994 559593.6 60 + 100.0074 1475943.5 158 + 110.06 157605.5 16 + 127.0183 1345768.9 144 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305151.txt b/Eawag/MSBNK-Eawag-EQ00305151.txt new file mode 100644 index 0000000000..7c8fd38550 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305151.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00305151 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min +MS$FOCUSED_ION: BASE_PEAK 215.9987 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0190000000-7fe254b78ea227e2ed0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9726 C6H4Cl2N- 2 159.9726 -0.18 + 215.9988 C9H8Cl2NO- 1 215.9988 -0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 159.9726 15723075 138 + 215.9988 113371496 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305152.txt b/Eawag/MSBNK-Eawag-EQ00305152.txt new file mode 100644 index 0000000000..47723ba63d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305152.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00305152 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min +MS$FOCUSED_ION: BASE_PEAK 215.9987 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0490000000-35e278a34a0f7119854e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9726 C6H4Cl2N- 2 159.9726 -0.47 + 215.9987 C9H8Cl2NO- 1 215.9988 -0.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 159.9726 40777400 461 + 215.9987 88275000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305153.txt b/Eawag/MSBNK-Eawag-EQ00305153.txt new file mode 100644 index 0000000000..78dbb024b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305153.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305153 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min +MS$FOCUSED_ION: BASE_PEAK 215.9987 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0920000000-dbbe957ceedf307dd9ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.9959 C6H3ClN- 2 123.996 -0.4 + 159.9726 C6H4Cl2N- 2 159.9726 -0.18 + 215.9988 C9H8Cl2NO- 1 215.9988 -0.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 123.9959 1314073.9 17 + 159.9726 77173784 999 + 215.9988 25631200 331 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305154.txt b/Eawag/MSBNK-Eawag-EQ00305154.txt new file mode 100644 index 0000000000..219b1c8141 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305154.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305154 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min +MS$FOCUSED_ION: BASE_PEAK 215.9987 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-2811c7b6f5dfb4bda602 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.9959 C6H3ClN- 2 123.996 -0.09 + 159.9726 C6H4Cl2N- 2 159.9726 -0.18 + 215.9988 C9H8Cl2NO- 1 215.9988 -0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 123.9959 2639889.5 66 + 159.9726 39840040 999 + 215.9988 2849668.5 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305155.txt b/Eawag/MSBNK-Eawag-EQ00305155.txt new file mode 100644 index 0000000000..a3e4e69b4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305155.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00305155 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min +MS$FOCUSED_ION: BASE_PEAK 215.9987 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-9194db4364f57e27168c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0192 C6H2N- 1 88.0193 -0.8 + 123.9959 C6H3ClN- 2 123.996 -0.34 + 124.9795 C6H2ClO- 1 124.98 -3.73 + 159.9726 C6H4Cl2N- 2 159.9726 -0.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 88.0192 494487.6 46 + 123.9959 2107829.8 199 + 124.9795 132269.3 12 + 159.9726 10537578 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305156.txt b/Eawag/MSBNK-Eawag-EQ00305156.txt new file mode 100644 index 0000000000..e2825564b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305156.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00305156 +RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3051 +CH$NAME: N-(3,4-Dichlorophenyl)propanamide +CH$NAME: Propanil +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H9Cl2NO +CH$EXACT_MASS: 217.0061193 +CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +CH$LINK: CAS 709-98-8 +CH$LINK: CHEBI 34936 +CH$LINK: KEGG C14229 +CH$LINK: PUBCHEM CID:4933 +CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min +MS$FOCUSED_ION: BASE_PEAK 215.9987 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-e40b637aa42eb44b3c19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0193 C6H2N- 1 88.0193 0.84 + 123.996 C6H3ClN- 2 123.996 0.77 + 159.9725 C6H4Cl2N- 2 159.9726 -1.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0193 543725.7 311 + 123.996 799998.2 458 + 159.9725 1741606.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305201.txt b/Eawag/MSBNK-Eawag-EQ00305201.txt new file mode 100644 index 0000000000..cbe0659d9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00305201 +RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3052 +CH$NAME: Thiazopyr +CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H17F5N2O2S +CH$EXACT_MASS: 396.0930899 +CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +CH$LINK: CAS 117718-60-2 +CH$LINK: CHEBI 166573 +CH$LINK: PUBCHEM CID:91776 +CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82873 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min +MS$FOCUSED_ION: BASE_PEAK 397.1005 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0009000000-94c7036973bf4c62a1dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 397.1004 C16H18F5N2O2S+ 1 397.1004 0.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 397.1004 545814912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305202.txt b/Eawag/MSBNK-Eawag-EQ00305202.txt new file mode 100644 index 0000000000..0216d33187 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305202.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00305202 +RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3052 +CH$NAME: Thiazopyr +CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H17F5N2O2S +CH$EXACT_MASS: 396.0930899 +CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +CH$LINK: CAS 117718-60-2 +CH$LINK: CHEBI 166573 +CH$LINK: PUBCHEM CID:91776 +CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82873 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min +MS$FOCUSED_ION: BASE_PEAK 397.1005 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0009000000-f86f98c4f24516e7ebea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0107 C2H5S+ 1 61.0106 0.31 + 75.0263 C3H7S+ 1 75.0263 -0.37 + 250.0673 C13H10F2NO2+ 4 250.0674 -0.42 + 297.0857 C14H15F2N2OS+ 2 297.0868 -3.52 + 300.0639 C14H10F4NO2+ 1 300.0642 -1.05 + 317.0912 C14H13F4N2O2+ 1 317.0908 1.4 + 335.0473 C13H11F4N2O2S+ 2 335.0472 0.22 + 337.0808 C16H15F2N2O2S+ 2 337.0817 -2.6 + 357.0877 C16H16F3N2O2S+ 1 357.0879 -0.68 + 377.0942 C16H17F4N2O2S+ 1 377.0941 0.21 + 397.1005 C16H18F5N2O2S+ 1 397.1004 0.33 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.0107 6799036 25 + 75.0263 3791242.8 14 + 250.0673 3197310.8 12 + 297.0857 10021945 38 + 300.0639 3733375.8 14 + 317.0912 17160928 65 + 335.0473 13611105 51 + 337.0808 6649520 25 + 357.0877 8910494 33 + 377.0942 122001032 463 + 397.1005 262881840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305203.txt b/Eawag/MSBNK-Eawag-EQ00305203.txt new file mode 100644 index 0000000000..6e2cf65b70 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305203.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ00305203 +RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3052 +CH$NAME: Thiazopyr +CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H17F5N2O2S +CH$EXACT_MASS: 396.0930899 +CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +CH$LINK: CAS 117718-60-2 +CH$LINK: CHEBI 166573 +CH$LINK: PUBCHEM CID:91776 +CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82873 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min +MS$FOCUSED_ION: BASE_PEAK 397.1005 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gya-2049000000-ad91f8c286abe9b98cdd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0106 C2H5S+ 1 61.0106 -0.19 + 73.0647 C4H9O+ 1 73.0648 -0.57 + 75.0263 C3H7S+ 1 75.0263 0.14 + 76.0216 C2H6NS+ 1 76.0215 0.33 + 221.0881 C9H16FNO2S+ 2 221.088 0.45 + 222.0724 C12H10F2NO+ 2 222.0725 -0.38 + 229.0765 C16H9N2+ 4 229.076 2.15 + 237.0643 C9H9F4N2O+ 2 237.0646 -1.03 + 238.0474 C12H7F3NO+ 3 238.0474 -0.15 + 249.0834 C13H11F2N2O+ 3 249.0834 -0.16 + 250.0675 C13H10F2NO2+ 4 250.0674 0.31 + 253.0953 C10H17F2NO2S+ 3 253.0943 4.1 + 265.0584 C10H9F4N2O2+ 3 265.0595 -3.96 + 269.0899 C13H12F3N2O+ 2 269.0896 0.98 + 271.069 C15H9F2N2O+ 3 271.0677 4.69 + 272.0225 C11H7F3N2OS+ 3 272.0226 -0.33 + 272.0692 C13H10F4NO+ 3 272.0693 -0.26 + 276.0339 C11H8F4N2S+ 4 276.0339 -0.05 + 280.0108 C12H6F2N2O2S+ 2 280.0113 -1.51 + 288.0293 C12H9F3NO2S+ 3 288.0301 -2.61 + 297.0857 C14H15F2N2OS+ 2 297.0868 -3.73 + 300.0175 C12H7F3N2O2S+ 2 300.0175 0.01 + 300.0642 C14H10F4NO2+ 1 300.0642 0.07 + 303.0209 C12H7F4N2OS+ 3 303.021 -0.31 + 315.0409 C13H10F3N2O2S+ 2 315.041 -0.23 + 317.0912 C14H13F4N2O2+ 1 317.0908 1.21 + 319.0161 C12H7F4N2O2S+ 2 319.0159 0.61 + 322.0597 C15H12F2N2O2S+ 1 322.0582 4.72 + 325.0616 C15H12F3N2OS+ 2 325.0617 -0.22 + 335.0471 C13H11F4N2O2S+ 2 335.0472 -0.23 + 337.081 C16H15F2N2O2S+ 1 337.0817 -1.88 + 357.0877 C16H16F3N2O2S+ 1 357.0879 -0.6 + 377.0942 C16H17F4N2O2S+ 1 377.0941 0.21 + 397.1004 C16H18F5N2O2S+ 1 397.1004 0.1 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 61.0106 67934048 746 + 73.0647 1336310.8 14 + 75.0263 7432277.5 81 + 76.0216 2272093.5 24 + 221.0881 1283481.2 14 + 222.0724 18000176 197 + 229.0765 3107208.5 34 + 237.0643 1735197.5 19 + 238.0474 1517497.1 16 + 249.0834 14457237 158 + 250.0675 18262486 200 + 253.0953 1490094.9 16 + 265.0584 17248260 189 + 269.0899 13373767 146 + 271.069 2117541.5 23 + 272.0225 1473769.8 16 + 272.0692 4992718.5 54 + 276.0339 13120143 144 + 280.0108 2303522 25 + 288.0293 3980775 43 + 297.0857 33490188 367 + 300.0175 18406434 202 + 300.0642 4684329.5 51 + 303.0209 35080628 385 + 315.0409 17580654 193 + 317.0912 26524806 291 + 319.0161 14258950 156 + 322.0597 3573451.2 39 + 325.0616 10658725 117 + 335.0471 90930456 999 + 337.081 8331786 91 + 357.0877 9223602 101 + 377.0942 52475044 576 + 397.1004 21127540 232 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305204.txt b/Eawag/MSBNK-Eawag-EQ00305204.txt new file mode 100644 index 0000000000..06cc38389c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305204.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ00305204 +RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3052 +CH$NAME: Thiazopyr +CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H17F5N2O2S +CH$EXACT_MASS: 396.0930899 +CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +CH$LINK: CAS 117718-60-2 +CH$LINK: CHEBI 166573 +CH$LINK: PUBCHEM CID:91776 +CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82873 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min +MS$FOCUSED_ION: BASE_PEAK 397.1005 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0imi-3095000000-2e035fcdfa8e048aca87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.9949 C2H3S+ 1 58.995 -1.58 + 61.0106 C2H5S+ 1 61.0106 -0.06 + 73.0648 C4H9O+ 1 73.0648 -0.26 + 75.0261 C3H7S+ 1 75.0263 -2.1 + 76.0214 C2H6NS+ 1 76.0215 -2.08 + 129.0696 C2H10F5+ 3 129.0697 -1.12 + 154.0652 C11H8N+ 3 154.0651 0.18 + 174.0714 C11H9FN+ 3 174.0714 -0.01 + 192.0818 C11H11FNO+ 1 192.0819 -0.63 + 201.0818 C12H10FN2+ 3 201.0823 -2.11 + 217.0569 C9H12FNO2S+ 2 217.0567 0.93 + 221.0879 C9H16FNO2S+ 3 221.088 -0.45 + 222.0723 C12H10F2NO+ 2 222.0725 -0.92 + 223.0678 C11H9F2N2O+ 2 223.0677 0.21 + 229.0765 C16H9N2+ 4 229.076 2.08 + 234.0597 C12H8F2N2O+ 2 234.0599 -0.9 + 235.0128 C11H5F2N2S+ 2 235.0136 -3.51 + 244.0271 C15H4N2O2+ 3 244.0267 1.6 + 249.0832 C13H11F2N2O+ 2 249.0834 -0.65 + 252.0165 C11H6F2N2OS+ 2 252.0163 0.74 + 253.0004 C11H5F2NO2S+ 3 253.0004 0.35 + 253.0238 C11H7F2N2OS+ 2 253.0242 -1.6 + 255.0192 C16H3N2O2+ 3 255.0189 1.29 + 256.0045 C11H5F3NOS+ 3 256.0038 2.47 + 256.058 C12H9F3NO2+ 3 256.058 0.19 + 265.059 C10H9F4N2O2+ 2 265.0595 -1.88 + 267.0396 C15H8FN2S+ 2 267.0387 3.55 + 269.0901 C13H12F3N2O+ 2 269.0896 1.89 + 271.0148 C11H6F3N2OS+ 3 271.0147 0.16 + 271.0682 C15H9F2N2O+ 2 271.0677 1.76 + 272.0225 C11H7F3N2OS+ 3 272.0226 -0.11 + 274.0181 C11H6F4N2S+ 3 274.0182 -0.31 + 275.0257 C11H7F4N2S+ 2 275.0261 -1.12 + 276.0339 C11H8F4N2S+ 4 276.0339 0.17 + 290.9843 C10H3F4N2O2S+ 2 290.9846 -0.88 + 291.0209 C11H7F4N2OS+ 4 291.021 -0.39 + 297.0868 C14H15F2N2OS+ 2 297.0868 0.17 + 299.0097 C12H6F3N2O2S+ 2 299.0097 0.25 + 300.0176 C12H7F3N2O2S+ 2 300.0175 0.31 + 303.0211 C12H7F4N2OS+ 3 303.021 0.29 + 314.0334 C13H9F3N2O2S+ 2 314.0331 0.97 + 315.0408 C13H10F3N2O2S+ 2 315.041 -0.62 + 319.016 C12H7F4N2O2S+ 2 319.0159 0.41 + 335.0471 C13H11F4N2O2S+ 2 335.0472 -0.14 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 58.9949 1742943.5 33 + 61.0106 51421960 999 + 73.0648 614211.3 11 + 75.0261 1682749.8 32 + 76.0214 1909324.1 37 + 129.0696 1027262.2 19 + 154.0652 1204909 23 + 174.0714 4452940 86 + 192.0818 2403657.8 46 + 201.0818 2799579.5 54 + 217.0569 1893971 36 + 221.0879 2591269.8 50 + 222.0723 10590363 205 + 223.0678 833701.2 16 + 229.0765 3201649 62 + 234.0597 2496163.8 48 + 235.0128 1072595.2 20 + 244.0271 1334515.1 25 + 249.0832 8978299 174 + 252.0165 2683837.8 52 + 253.0004 751899.1 14 + 253.0238 1942427.5 37 + 255.0192 4307564 83 + 256.0045 2285932.5 44 + 256.058 1216170.6 23 + 265.059 6724152.5 130 + 267.0396 1258865.8 24 + 269.0901 4910534.5 95 + 271.0148 8524879 165 + 271.0682 3641661.5 70 + 272.0225 3727898.5 72 + 274.0181 539043.9 10 + 275.0257 31271308 607 + 276.0339 18619106 361 + 290.9843 2889844 56 + 291.0209 2370939.8 46 + 297.0868 2893402 56 + 299.0097 11048947 214 + 300.0176 21388188 415 + 303.0211 26065830 506 + 314.0334 1294514.8 25 + 315.0408 5165279.5 100 + 319.016 24169084 469 + 335.0471 15140767 294 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305205.txt b/Eawag/MSBNK-Eawag-EQ00305205.txt new file mode 100644 index 0000000000..768d40c431 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305205.txt @@ -0,0 +1,171 @@ +ACCESSION: MSBNK-Eawag-EQ00305205 +RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3052 +CH$NAME: Thiazopyr +CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H17F5N2O2S +CH$EXACT_MASS: 396.0930899 +CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +CH$LINK: CAS 117718-60-2 +CH$LINK: CHEBI 166573 +CH$LINK: PUBCHEM CID:91776 +CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82873 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min +MS$FOCUSED_ION: BASE_PEAK 397.1005 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03mi-3191000000-59e785c0234c0f456708 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.995 C2H3S+ 1 58.995 0.88 + 60.0028 C2H4S+ 1 60.0028 0.11 + 61.0106 C2H5S+ 1 61.0106 0 + 76.0215 C2H6NS+ 1 76.0215 -0.88 + 154.0651 C11H8N+ 3 154.0651 -0.11 + 155.0604 C10H7N2+ 2 155.0604 0.42 + 172.0557 C11H7FN+ 3 172.0557 0.14 + 173.0168 C9H5N2S+ 2 173.0168 -0.23 + 174.0714 C11H9FN+ 3 174.0714 0.25 + 186.0584 C8H12NO2S+ 3 186.0583 0.65 + 187.0669 C11H8FN2+ 4 187.0666 1.51 + 190.0466 C11H6F2N+ 3 190.0463 1.64 + 191.0413 C10H5F2N2+ 2 191.0415 -0.97 + 192.0813 C11H11FNO+ 3 192.0819 -3.17 + 193.0217 C6H4F3N2O2+ 2 193.0219 -1.18 + 195.0166 C9H2F3N2+ 2 195.0165 0.73 + 197.0512 C12H6FN2+ 4 197.051 1.24 + 203.0603 C14H7N2+ 3 203.0604 -0.43 + 204.0139 C10H2F2N2O+ 2 204.013 4.72 + 205.0561 C8H12FNO2S+ 3 205.0567 -2.87 + 206.0646 C8H13FNO2S+ 2 206.0646 0.21 + 208.0031 C10H4F2NS+ 2 208.0027 1.8 + 211.0132 C9H5F2N2S+ 2 211.0136 -2.12 + 213.0277 C9H4F3N2O+ 2 213.027 2.96 + 214.9882 C8H2F3N2S+ 2 214.9885 -1.53 + 215.0612 C12H8FN2O+ 3 215.0615 -1.63 + 219.0376 C8H6F3N2O2+ 2 219.0376 0.2 + 221.0173 C13H5N2S+ 3 221.0168 2.34 + 222.0724 C12H10F2NO+ 2 222.0725 -0.24 + 225.0288 C7H5F4N2O2+ 2 225.0282 2.93 + 229.0039 C9H4F3N2S+ 3 229.0042 -1.42 + 230.0121 C9H5F3N2S+ 3 230.012 0.53 + 232.9992 C8H4F3N2OS+ 2 232.9991 0.55 + 233.0331 C9H5F4N2O+ 2 233.0333 -0.79 + 233.0534 C9H8F3N2O2+ 2 233.0532 0.85 + 234.0604 C12H8F2N2O+ 2 234.0599 1.84 + 235.0135 C11H5F2N2S+ 2 235.0136 -0.53 + 235.0672 C15H8FN2+ 4 235.0666 2.36 + 236.9935 C10H3F2N2OS+ 3 236.9929 2.58 + 239.0435 C8H7F4N2O2+ 2 239.0438 -1.52 + 242.9828 C12HF2N2S+ 2 242.9823 2.2 + 243.0197 C10H6F3N2S+ 3 243.0198 -0.46 + 245.9859 C9H2F4N2S+ 1 245.9869 -4.1 + 246.9948 C9H3F4N2S+ 3 246.9948 0.01 + 248.001 C14HFN2O2+ 2 248.0017 -2.76 + 249.0106 C9H5F4N2S+ 4 249.0104 0.96 + 249.0837 C13H11F2N2O+ 2 249.0834 1.25 + 251.0086 C11H5F2N2OS+ 2 251.0085 0.48 + 252.0167 C11H6F2N2OS+ 2 252.0163 1.52 + 255.0191 C16H3N2O2+ 3 255.0189 0.57 + 256.0036 C11H5F3NOS+ 2 256.0038 -1.1 + 256.0274 C11H7F3N2S+ 3 256.0277 -1 + 262.0181 C10H6F4N2S+ 3 262.0182 -0.51 + 264.9875 C11H3F2N2O2S+ 2 264.9878 -0.96 + 271.0147 C11H6F3N2OS+ 3 271.0147 -0.18 + 275.0259 C11H7F4N2S+ 3 275.0261 -0.57 + 276.0347 C11H8F4N2S+ 3 276.0339 3.04 + 288.03 C12H9F3NO2S+ 3 288.0301 -0.38 + 291.021 C11H7F4N2OS+ 4 291.021 -0.07 + 299.01 C12H6F3N2O2S+ 2 299.0097 1.07 + 300.0176 C12H7F3N2O2S+ 2 300.0175 0.52 + 303.0208 C12H7F4N2OS+ 3 303.021 -0.61 + 319.0159 C12H7F4N2O2S+ 2 319.0159 0.13 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 58.995 3304742.8 79 + 60.0028 3716380.2 89 + 61.0106 41529992 999 + 76.0215 985241.4 23 + 154.0651 2407857.2 57 + 155.0604 1814083.6 43 + 172.0557 1010878.8 24 + 173.0168 996583.9 23 + 174.0714 5434039.5 130 + 186.0584 2036508.1 48 + 187.0669 788586.2 18 + 190.0466 1216612.4 29 + 191.0413 2150042.8 51 + 192.0813 3153278.5 75 + 193.0217 1846694.9 44 + 195.0166 1329249 31 + 197.0512 2261153.5 54 + 203.0603 752273.9 18 + 204.0139 1366916.1 32 + 205.0561 744670 17 + 206.0646 3253019.2 78 + 208.0031 2449090.2 58 + 211.0132 1203332.9 28 + 213.0277 2729215 65 + 214.9882 2427730.5 58 + 215.0612 672743.9 16 + 219.0376 2228901.5 53 + 221.0173 2281410.2 54 + 222.0724 1937563.5 46 + 225.0288 4702311.5 113 + 229.0039 1787985.4 43 + 230.0121 2989502.5 71 + 232.9992 1046940.6 25 + 233.0331 1411265 33 + 233.0534 972343.6 23 + 234.0604 1443482.9 34 + 235.0135 3593081.2 86 + 235.0672 1298847.1 31 + 236.9935 2089608.1 50 + 239.0435 1536395.4 36 + 242.9828 3764545.8 90 + 243.0197 5321632 128 + 245.9859 999024.3 24 + 246.9948 2096811.5 50 + 248.001 3427027.5 82 + 249.0106 711483.8 17 + 249.0837 2248846.2 54 + 251.0086 2504302 60 + 252.0167 2118298.2 50 + 255.0191 6238638 150 + 256.0036 3362192.2 80 + 256.0274 565333.1 13 + 262.0181 1492033.2 35 + 264.9875 1081844.6 26 + 271.0147 18013940 433 + 275.0259 21259994 511 + 276.0347 9826894 236 + 288.03 1249055.4 30 + 291.021 3258745.2 78 + 299.01 8149316 196 + 300.0176 5482274 131 + 303.0208 4925559.5 118 + 319.0159 12957698 311 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305701.txt b/Eawag/MSBNK-Eawag-EQ00305701.txt new file mode 100644 index 0000000000..89e34ceb10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305701.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00305701 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0009000000-b9fe1abf56c53db93191 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.0709 C14H18Cl2NO2+ 1 302.0709 0.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.0709 118942104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305702.txt b/Eawag/MSBNK-Eawag-EQ00305702.txt new file mode 100644 index 0000000000..1bbfe54c48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305702.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00305702 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-3009000000-faf9c8e942d321ea83be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.5 + 97.1012 C7H13+ 1 97.1012 0.31 + 142.0055 C6H5ClNO+ 2 142.0054 0.48 + 177.982 C6H6Cl2NO+ 2 177.9821 -0.47 + 302.0709 C14H18Cl2NO2+ 1 302.0709 -0.05 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0543 1498872.4 15 + 97.1012 37446888 397 + 142.0055 1945716.4 20 + 177.982 2112091 22 + 302.0709 94005256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305703.txt b/Eawag/MSBNK-Eawag-EQ00305703.txt new file mode 100644 index 0000000000..d8f04be8ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305703.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00305703 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-95be5f94cf94167a1420 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.19 + 69.0699 C5H9+ 1 69.0699 0.4 + 97.1012 C7H13+ 1 97.1012 0.31 + 142.0054 C6H5ClNO+ 2 142.0054 -0.06 + 143.0132 C6H6ClNO+ 2 143.0132 -0.04 + 177.982 C6H6Cl2NO+ 2 177.9821 -0.56 + 302.0709 C14H18Cl2NO2+ 1 302.0709 0.05 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0542 19743746 202 + 69.0699 2692999.2 27 + 97.1012 97177280 999 + 142.0054 3774920.2 38 + 143.0132 3562840.5 36 + 177.982 3145354 32 + 302.0709 12321139 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305704.txt b/Eawag/MSBNK-Eawag-EQ00305704.txt new file mode 100644 index 0000000000..e19c912e56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305704.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00305704 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052b-9000000000-fe0421638a008a95d3cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.18 + 55.0542 C4H7+ 1 55.0542 0.32 + 69.0699 C5H9+ 1 69.0699 0.29 + 97.1012 C7H13+ 1 97.1012 0.38 + 142.0055 C6H5ClNO+ 2 142.0054 0.59 + 143.0133 C6H6ClNO+ 2 143.0132 0.6 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0386 985283 16 + 55.0542 41536372 702 + 69.0699 4665156 78 + 97.1012 59038480 999 + 142.0055 2681487.2 45 + 143.0133 5858255.5 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305705.txt b/Eawag/MSBNK-Eawag-EQ00305705.txt new file mode 100644 index 0000000000..f6a2c2e3e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305705.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00305705 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-7f809053512445c667c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.68 + 55.0543 C4H7+ 1 55.0542 0.53 + 69.0699 C5H9+ 1 69.0699 0.51 + 97.1012 C7H13+ 1 97.1012 0.7 + 142.0056 C6H5ClNO+ 2 142.0054 1.45 + 143.0134 C6H6ClNO+ 2 143.0132 0.92 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0386 1331598.8 26 + 55.0543 51122436 999 + 69.0699 4040919.2 78 + 97.1012 19039114 372 + 142.0056 1874825.2 36 + 143.0134 5799704.5 113 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305706.txt b/Eawag/MSBNK-Eawag-EQ00305706.txt new file mode 100644 index 0000000000..1a99f1caab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305706.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00305706 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-12dbd142f275a18f54a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.25 + 55.0542 C4H7+ 1 55.0542 0.26 + 69.0699 C5H9+ 1 69.0699 0.29 + 97.1012 C7H13+ 1 97.1012 0.23 + 114.0104 C5H5ClN+ 2 114.0105 -0.64 + 142.0055 C6H5ClNO+ 2 142.0054 0.59 + 143.0134 C6H6ClNO+ 2 143.0132 0.82 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0386 1637836.5 32 + 55.0542 50965440 999 + 69.0699 3323191.2 65 + 97.1012 6437665.5 126 + 114.0104 522333.2 10 + 142.0055 1288847 25 + 143.0134 5405899.5 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305707.txt b/Eawag/MSBNK-Eawag-EQ00305707.txt new file mode 100644 index 0000000000..601e80b5d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305707.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00305707 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-4ca4dff25dc2d0a98e8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.44 + 52.0309 C4H4+ 1 52.0308 2.02 + 53.0386 C4H5+ 1 53.0386 0.03 + 54.0339 C3H4N+ 1 54.0338 1.28 + 55.0542 C4H7+ 1 55.0542 0.26 + 69.07 C5H9+ 1 69.0699 1.18 + 79.0417 C5H5N+ 1 79.0417 0.82 + 80.0494 C5H6N+ 1 80.0495 -0.92 + 114.0104 C5H5ClN+ 2 114.0105 -0.58 + 142.0059 C6H5ClNO+ 1 142.0054 3.17 + 143.0133 C6H6ClNO+ 2 143.0132 0.5 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 51.0229 333242.4 11 + 52.0309 450378.9 14 + 53.0386 1958769.5 65 + 54.0339 393528.4 13 + 55.0542 30026376 999 + 69.07 861261 28 + 79.0417 499550.7 16 + 80.0494 1190623.4 39 + 114.0104 584012.4 19 + 142.0059 354429.2 11 + 143.0133 1662940.6 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305708.txt b/Eawag/MSBNK-Eawag-EQ00305708.txt new file mode 100644 index 0000000000..ed15bf7d76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305708.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00305708 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.255 min +MS$FOCUSED_ION: BASE_PEAK 302.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261990810.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-2357cc7503f8bf04c5cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.73 + 51.023 C4H3+ 1 51.0229 0.52 + 52.0181 C3H2N+ 1 52.0182 -0.78 + 52.0308 C4H4+ 1 52.0308 -0.03 + 53.0386 C4H5+ 1 53.0386 0.46 + 55.0542 C4H7+ 1 55.0542 0.12 + 69.0699 C5H9+ 1 69.0699 -0.15 + 79.0418 C5H5N+ 1 79.0417 1.3 + 80.0494 C5H6N+ 1 80.0495 -0.92 + 114.0107 C5H5ClN+ 1 114.0105 1.5 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0151 366934.8 35 + 51.023 486876.7 47 + 52.0181 245089.6 23 + 52.0308 763305.8 73 + 53.0386 1461065 141 + 55.0542 10311233 999 + 69.0699 198391.4 19 + 79.0418 211380.5 20 + 80.0494 807892.4 78 + 114.0107 348255.9 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305751.txt b/Eawag/MSBNK-Eawag-EQ00305751.txt new file mode 100644 index 0000000000..5cc1d71e08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305751.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00305751 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.237 min +MS$FOCUSED_ION: BASE_PEAK 300.0565 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0009000000-f242fcb81ab832c30b74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 264.0799 C14H15ClNO2- 1 264.0797 0.8 + 300.0565 C14H16Cl2NO2- 1 300.0564 0.53 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 264.0799 305679.8 58 + 300.0565 5222087.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305752.txt b/Eawag/MSBNK-Eawag-EQ00305752.txt new file mode 100644 index 0000000000..d49c33c37b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305752.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00305752 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.237 min +MS$FOCUSED_ION: BASE_PEAK 300.0565 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ik9-0097000000-bea9d66f9e06e440fd98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 264.0797 C14H15ClNO2- 1 264.0797 0.11 + 300.0564 C14H16Cl2NO2- 1 300.0564 0.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 264.0797 2624886.5 999 + 300.0564 2216054.5 843 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305753.txt b/Eawag/MSBNK-Eawag-EQ00305753.txt new file mode 100644 index 0000000000..69251b878b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305753.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00305753 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.237 min +MS$FOCUSED_ION: BASE_PEAK 300.0565 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-747b43e76032d55997c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.9856 C7H3ClNO2- 1 167.9858 -1.2 + 221.025 C11H8ClNO2- 1 221.0249 0.65 + 248.0479 C13H11ClNO2- 1 248.0484 -1.91 + 249.0562 C13H12ClNO2- 1 249.0562 -0.05 + 264.0796 C14H15ClNO2- 1 264.0797 -0.12 + 300.0564 C14H16Cl2NO2- 1 300.0564 0.23 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 167.9856 46240.2 17 + 221.025 78824.5 29 + 248.0479 30280 11 + 249.0562 496415.2 185 + 264.0796 2671375.2 999 + 300.0564 154889.2 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305754.txt b/Eawag/MSBNK-Eawag-EQ00305754.txt new file mode 100644 index 0000000000..ef50901c12 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305754.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00305754 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.237 min +MS$FOCUSED_ION: BASE_PEAK 300.0565 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ot-0290000000-11511f2a098d41333147 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.9831 C6H2ClNO- 1 138.983 0.42 + 155.9861 C6H3ClNO2- 1 155.9858 2.27 + 166.9779 C7H2ClNO2- 1 166.978 -0.51 + 167.9857 C7H3ClNO2- 1 167.9858 -0.56 + 174.9599 C6H3Cl2NO- 2 174.9597 0.84 + 180.9937 C8H4ClNO2- 1 180.9936 0.54 + 185.0844 C12H11NO- 1 185.0846 -1.29 + 192.9936 C9H4ClNO2- 1 192.9936 -0.09 + 194.0017 C9H5ClNO2- 1 194.0014 1.51 + 195.0093 C9H6ClNO2- 1 195.0093 0.03 + 208.0169 C10H7ClNO2- 1 208.0171 -1.02 + 212.0717 C13H10NO2- 1 212.0717 0.17 + 213.0796 C13H11NO2- 1 213.0795 0.11 + 220.017 C11H7ClNO2- 1 220.0171 -0.19 + 221.0249 C11H8ClNO2- 1 221.0249 -0.04 + 228.1035 C14H14NO2- 1 228.103 2.29 + 248.0484 C13H11ClNO2- 1 248.0484 0.12 + 249.0562 C13H12ClNO2- 1 249.0562 0.01 + 264.0796 C14H15ClNO2- 1 264.0797 -0.12 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 138.9831 38902.9 65 + 155.9861 18539.6 31 + 166.9779 47693.8 80 + 167.9857 60487.7 102 + 174.9599 25313.3 42 + 180.9937 40931.7 69 + 185.0844 52973.8 89 + 192.9936 16981.6 28 + 194.0017 23637.3 40 + 195.0093 66709.6 112 + 208.0169 23814.1 40 + 212.0717 28708.7 48 + 213.0796 52762.8 89 + 220.017 41445.1 70 + 221.0249 256943.1 435 + 228.1035 17081.8 28 + 248.0484 200497.1 339 + 249.0562 543951.3 921 + 264.0796 589987.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305755.txt b/Eawag/MSBNK-Eawag-EQ00305755.txt new file mode 100644 index 0000000000..050ada773d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305755.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ00305755 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.237 min +MS$FOCUSED_ION: BASE_PEAK 300.0565 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-0590000000-66f0969575e47e653837 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0062 C6HNO- 1 103.0064 -1.31 + 138.9831 C6H2ClNO- 1 138.983 0.21 + 155.9858 C6H3ClNO2- 1 155.9858 -0.17 + 157.0534 C10H7NO- 1 157.0533 0.74 + 167.9858 C7H3ClNO2- 1 167.9858 -0.11 + 174.9597 C6H3Cl2NO- 2 174.9597 -0.11 + 180.9937 C8H4ClNO2- 1 180.9936 0.37 + 184.0406 C11H6NO2- 1 184.0404 0.97 + 184.0768 C12H10NO- 1 184.0768 -0.15 + 185.0484 C11H7NO2- 1 185.0482 0.74 + 185.0845 C12H11NO- 1 185.0846 -0.63 + 191.9858 C9H3ClNO2- 1 191.9858 0.22 + 192.9935 C9H4ClNO2- 1 192.9936 -0.72 + 194.0012 C9H5ClNO2- 1 194.0014 -1.25 + 195.0093 C9H6ClNO2- 1 195.0093 0.11 + 208.017 C10H7ClNO2- 1 208.0171 -0.36 + 212.0717 C13H10NO2- 1 212.0717 0.17 + 213.0799 C13H11NO2- 1 213.0795 1.55 + 220.0171 C11H7ClNO2- 1 220.0171 0.22 + 221.0248 C11H8ClNO2- 1 221.0249 -0.32 + 234.0333 C12H9ClNO2- 1 234.0327 2.58 + 248.0484 C13H11ClNO2- 1 248.0484 0.18 + 249.0564 C13H12ClNO2- 1 249.0562 0.87 + 264.08 C14H15ClNO2- 1 264.0797 1.38 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 103.0062 8410.1 26 + 138.9831 69405.5 218 + 155.9858 35524.2 111 + 157.0534 15700.9 49 + 167.9858 27263 85 + 174.9597 10917 34 + 180.9937 99980.3 314 + 184.0406 20503.4 64 + 184.0768 20812.4 65 + 185.0484 15097.1 47 + 185.0845 27514.6 86 + 191.9858 10055.7 31 + 192.9935 45407.4 142 + 194.0012 59373.1 186 + 195.0093 46060.7 144 + 208.017 27019.3 85 + 212.0717 41751.1 131 + 213.0799 25664.8 80 + 220.0171 138587.5 436 + 221.0248 157892.3 496 + 234.0333 14677 46 + 248.0484 317475.1 999 + 249.0564 118104 371 + 264.08 59558.8 187 +// diff --git a/Eawag/MSBNK-Eawag-EQ00305756.txt b/Eawag/MSBNK-Eawag-EQ00305756.txt new file mode 100644 index 0000000000..4dbc3a602f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00305756.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00305756 +RECORD_TITLE: Fenhexamid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3057 +CH$NAME: Fenhexamid +CH$NAME: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H17Cl2NO2 +CH$EXACT_MASS: 301.0636341 +CH$SMILES: CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1 +CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +CH$LINK: CAS 148-85-6 +CH$LINK: CHEBI 81853 +CH$LINK: KEGG C18593 +CH$LINK: PUBCHEM CID:213031 +CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184726 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.237 min +MS$FOCUSED_ION: BASE_PEAK 300.0565 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12160523.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ed-0890000000-a1387a02f24e55afbc65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0063 C6HNO- 1 103.0064 -0.13 + 120.0092 C6H2NO2- 1 120.0091 0.51 + 138.9831 C6H2ClNO- 1 138.983 0.32 + 155.9857 C6H3ClNO2- 1 155.9858 -0.56 + 167.9859 C7H3ClNO2- 1 167.9858 0.8 + 180.9936 C8H4ClNO2- 1 180.9936 -0.13 + 184.0404 C11H6NO2- 1 184.0404 -0.27 + 184.0766 C12H10NO- 1 184.0768 -0.81 + 191.9861 C9H3ClNO2- 1 191.9858 1.49 + 192.9935 C9H4ClNO2- 1 192.9936 -0.48 + 194.0015 C9H5ClNO2- 1 194.0014 0.48 + 195.009 C9H6ClNO2- 1 195.0093 -1.22 + 208.0175 C10H7ClNO2- 1 208.0171 2.06 + 212.0719 C13H10NO2- 1 212.0717 0.96 + 220.0171 C11H7ClNO2- 1 220.0171 0.29 + 221.0252 C11H8ClNO2- 1 221.0249 1.55 + 248.0485 C13H11ClNO2- 1 248.0484 0.3 + 249.0573 C13H12ClNO2- 1 249.0562 4.42 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 103.0063 7337.9 44 + 120.0092 12564.5 76 + 138.9831 35985.1 218 + 155.9857 19321.5 117 + 167.9859 9853.9 59 + 180.9936 91041.2 553 + 184.0404 19764.2 120 + 184.0766 22986.6 139 + 191.9861 54763.1 332 + 192.9935 47738.3 290 + 194.0015 43328.7 263 + 195.009 7353.2 44 + 208.0175 17139.9 104 + 212.0719 31977.2 194 + 220.0171 164437.8 999 + 221.0252 35623.1 216 + 248.0485 137521.5 835 + 249.0573 5325.8 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306001.txt b/Eawag/MSBNK-Eawag-EQ00306001.txt new file mode 100644 index 0000000000..421c706648 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306001.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00306001 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-c3e943377d277f6296ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.9878 C9H7Cl2N2O2+ 2 244.9879 -0.26 + 287.9936 C10H8Cl2N3O3+ 1 287.9937 -0.41 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 244.9878 3542550.5 999 + 287.9936 705939.2 199 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306002.txt b/Eawag/MSBNK-Eawag-EQ00306002.txt new file mode 100644 index 0000000000..c765222e72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306002.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00306002 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-b59ef337a60524c319fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.47 + 161.9871 C6H6Cl2N+ 2 161.9872 -0.45 + 171.9713 C7H4Cl2N+ 2 171.9715 -1.16 + 173.9871 C7H6Cl2N+ 2 173.9872 -0.51 + 187.9665 C7H4Cl2NO+ 2 187.9664 0.12 + 216.9929 C8H7Cl2N2O+ 2 216.993 -0.42 + 244.9878 C9H7Cl2N2O2+ 2 244.9879 -0.26 + 287.9936 C10H8Cl2N3O3+ 1 287.9937 -0.31 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0131 63137.9 14 + 161.9871 108358.3 24 + 171.9713 55513.1 12 + 173.9871 44259.2 10 + 187.9665 100448.7 22 + 216.9929 217522.1 49 + 244.9878 4364845.5 999 + 287.9936 184757.2 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306003.txt b/Eawag/MSBNK-Eawag-EQ00306003.txt new file mode 100644 index 0000000000..94df7d9999 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306003.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00306003 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-4890000000-674fd554c7d7c50fd00a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.08 + 74.0237 C2H4NO2+ 1 74.0237 0.1 + 161.9871 C6H6Cl2N+ 2 161.9872 -0.45 + 166.029 C8H7ClN2+ 2 166.0292 -1.13 + 167.0133 C8H6ClNO+ 3 167.0132 0.57 + 171.9714 C7H4Cl2N+ 2 171.9715 -0.63 + 173.9871 C7H6Cl2N+ 2 173.9872 -0.24 + 187.9664 C7H4Cl2NO+ 2 187.9664 -0.29 + 199.9666 C8H4Cl2NO+ 2 199.9664 0.81 + 201.9821 C8H6Cl2NO+ 2 201.9821 0.17 + 216.9929 C8H7Cl2N2O+ 2 216.993 -0.28 + 244.9879 C9H7Cl2N2O2+ 2 244.9879 -0.2 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0131 636609.2 615 + 74.0237 45107.5 43 + 161.9871 381508 369 + 166.029 79448 76 + 167.0133 35264.2 34 + 171.9714 166582.7 161 + 173.9871 288631.7 279 + 187.9664 249525.6 241 + 199.9666 17076.8 16 + 201.9821 47480.6 45 + 216.9929 246339.9 238 + 244.9879 1032702.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306004.txt b/Eawag/MSBNK-Eawag-EQ00306004.txt new file mode 100644 index 0000000000..8f2407cc73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306004.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00306004 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-6900000000-4bbaa0278ebc736ac5da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.15 + 74.0236 C2H4NO2+ 1 74.0237 -1.14 + 138.0107 C7H5ClN+ 1 138.0105 1.67 + 152.9974 C7H4ClNO+ 3 152.9976 -1.53 + 159.9718 C6H4Cl2N+ 1 159.9715 1.99 + 160.9796 C6H5Cl2N+ 2 160.9794 1.81 + 161.9871 C6H6Cl2N+ 2 161.9872 -0.63 + 166.0289 C8H7ClN2+ 2 166.0292 -1.86 + 167.0132 C8H6ClNO+ 3 167.0132 -0.52 + 171.9714 C7H4Cl2N+ 2 171.9715 -0.81 + 172.9669 C6H3Cl2N2+ 2 172.9668 0.9 + 173.9871 C7H6Cl2N+ 2 173.9872 -0.51 + 187.9664 C7H4Cl2NO+ 2 187.9664 -0.45 + 199.9671 C8H4Cl2NO+ 1 199.9664 3.25 + 201.9823 C8H6Cl2NO+ 2 201.9821 1.15 + 216.9928 C8H7Cl2N2O+ 2 216.993 -0.77 + 244.9878 C9H7Cl2N2O2+ 2 244.9879 -0.26 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.0131 924110.2 999 + 74.0236 45168.9 48 + 138.0107 14466.8 15 + 152.9974 31922.9 34 + 159.9718 13780.5 14 + 160.9796 16385.4 17 + 161.9871 335907.8 363 + 166.0289 30798.8 33 + 167.0132 76316.1 82 + 171.9714 127520.4 137 + 172.9669 13709.3 14 + 173.9871 416538.3 450 + 187.9664 249580.6 269 + 199.9671 20691.4 22 + 201.9823 13788.7 14 + 216.9928 35451.8 38 + 244.9878 71282.2 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306005.txt b/Eawag/MSBNK-Eawag-EQ00306005.txt new file mode 100644 index 0000000000..103629a790 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306005.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00306005 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-6900000000-42888c3325a663db2602 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.01 + 74.0236 C2H4NO2+ 1 74.0237 -0.83 + 123.9949 C6H3ClN+ 2 123.9949 0.58 + 127.0184 C6H6ClN+ 2 127.0183 0.23 + 132.9609 C5H3Cl2+ 1 132.9606 1.89 + 138.0105 C7H5ClN+ 2 138.0105 0.23 + 139.0062 C6H4ClN2+ 1 139.0058 2.91 + 139.0185 C7H6ClN+ 2 139.0183 1.46 + 146.9767 C6H5Cl2+ 1 146.9763 2.81 + 152.9975 C7H4ClNO+ 3 152.9976 -0.53 + 159.9714 C6H4Cl2N+ 2 159.9715 -0.87 + 160.9795 C6H5Cl2N+ 2 160.9794 0.67 + 161.9871 C6H6Cl2N+ 2 161.9872 -0.45 + 162.9711 C6H5Cl2O+ 1 162.9712 -0.86 + 167.0133 C8H6ClNO+ 3 167.0132 0.21 + 172.9668 C6H3Cl2N2+ 2 172.9668 0.2 + 173.9872 C7H6Cl2N+ 2 173.9872 -0.15 + 187.9665 C7H4Cl2NO+ 2 187.9664 0.12 + 199.9668 C8H4Cl2NO+ 2 199.9664 1.73 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 56.0131 692293.9 999 + 74.0236 15895 22 + 123.9949 10576.7 15 + 127.0184 74404.4 107 + 132.9609 7188.4 10 + 138.0105 48357 69 + 139.0062 14863.4 21 + 139.0185 53979.9 77 + 146.9767 15578.3 22 + 152.9975 89493.9 129 + 159.9714 20058.9 28 + 160.9795 24703.8 35 + 161.9871 157080.6 226 + 162.9711 8578.7 12 + 167.0133 45923.7 66 + 172.9668 34381.7 49 + 173.9872 282999 408 + 187.9665 122841 177 + 199.9668 11135 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306006.txt b/Eawag/MSBNK-Eawag-EQ00306006.txt new file mode 100644 index 0000000000..0072ecfdc5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306006.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ00306006 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-5900000000-c156c031ac2cf290dae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 -0.21 + 84.9838 C4H2Cl+ 1 84.984 -1.41 + 86.9633 C3ClO+ 2 86.9632 0.89 + 108.9842 C6H2Cl+ 1 108.984 2.06 + 120.0445 C7H6NO+ 2 120.0444 1.12 + 123.995 C6H3ClN+ 1 123.9949 1.38 + 125.0029 C6H4ClN+ 1 125.0027 1.77 + 127.0183 C6H6ClN+ 2 127.0183 -0.07 + 128.0024 C6H5ClO+ 2 128.0023 0.83 + 129.0101 C6H6ClO+ 2 129.0102 -0.81 + 130.0401 C7H4N3+ 2 130.04 0.8 + 132.0446 C8H6NO+ 2 132.0444 1.54 + 132.9606 C5H3Cl2+ 1 132.9606 -0.52 + 138.0105 C7H5ClN+ 2 138.0105 0.23 + 139.0062 C6H4ClN2+ 1 139.0058 3.57 + 139.0186 C7H6ClN+ 1 139.0183 1.79 + 145.9685 C6H4Cl2+ 1 145.9685 0.4 + 152.9976 C7H4ClNO+ 3 152.9976 -0.23 + 159.9716 C6H4Cl2N+ 2 159.9715 0.18 + 160.9791 C6H5Cl2N+ 2 160.9794 -1.32 + 161.9871 C6H6Cl2N+ 2 161.9872 -0.73 + 162.9714 C6H5Cl2O+ 1 162.9712 1.39 + 167.0133 C8H6ClNO+ 3 167.0132 0.48 + 172.9667 C6H3Cl2N2+ 2 172.9668 -0.24 + 173.9872 C7H6Cl2N+ 2 173.9872 -0.15 + 187.9663 C7H4Cl2NO+ 2 187.9664 -0.61 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0131 650513 999 + 84.9838 7809.8 11 + 86.9633 7079 10 + 108.9842 11524.6 17 + 120.0445 12863.5 19 + 123.995 32069.7 49 + 125.0029 8381.1 12 + 127.0183 150073.5 230 + 128.0024 11895.3 18 + 129.0101 21533.7 33 + 130.0401 20699 31 + 132.0446 16133.2 24 + 132.9606 23190.5 35 + 138.0105 120841.9 185 + 139.0062 34705.1 53 + 139.0186 101217.9 155 + 145.9685 29405.4 45 + 152.9976 139517.9 214 + 159.9716 23659 36 + 160.9791 35138.1 53 + 161.9871 75577.9 116 + 162.9714 23287 35 + 167.0133 20164.2 30 + 172.9667 81208.4 124 + 173.9872 158723.2 243 + 187.9663 42990.7 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306007.txt b/Eawag/MSBNK-Eawag-EQ00306007.txt new file mode 100644 index 0000000000..7ad6d41ece --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306007.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ00306007 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-5900000000-c49c7102531d1c6b212f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.35 + 56.0131 C2H2NO+ 1 56.0131 0.4 + 63.0231 C5H3+ 1 63.0229 2.67 + 65.0385 C5H5+ 1 65.0386 -0.6 + 74.0151 C6H2+ 1 74.0151 -0.61 + 75.0229 C6H3+ 1 75.0229 -0.69 + 84.984 C4H2Cl+ 1 84.984 0.3 + 86.9633 C3ClO+ 2 86.9632 1.5 + 86.9997 C4H4Cl+ 1 86.9996 1.58 + 90.034 C6H4N+ 1 90.0338 1.49 + 92.0494 C6H6N+ 1 92.0495 -0.71 + 98.9995 C5H4Cl+ 1 98.9996 -0.72 + 102.034 C7H4N+ 1 102.0338 1.81 + 104.0495 C7H6N+ 1 104.0495 0.11 + 108.984 C6H2Cl+ 1 108.984 0.87 + 110.9995 C6H4Cl+ 1 110.9996 -0.83 + 112.0075 C6H5Cl+ 1 112.0074 0.93 + 120.0443 C7H6NO+ 2 120.0444 -0.41 + 123.995 C6H3ClN+ 1 123.9949 1.13 + 125.0028 C6H4ClN+ 2 125.0027 0.67 + 127.0183 C6H6ClN+ 2 127.0183 0.17 + 128.0023 C6H5ClO+ 2 128.0023 -0.01 + 129.0102 C6H6ClO+ 2 129.0102 0.02 + 130.0403 C7H4N3+ 1 130.04 2.56 + 132.0443 C8H6NO+ 2 132.0444 -0.65 + 132.9606 C5H3Cl2+ 1 132.9606 -0.4 + 138.0105 C7H5ClN+ 2 138.0105 0.23 + 139.0057 C6H4ClN2+ 2 139.0058 -0.28 + 139.0182 C7H6ClN+ 2 139.0183 -1.06 + 144.9603 C6H3Cl2+ 1 144.9606 -2.25 + 145.9682 C6H4Cl2+ 1 145.9685 -1.48 + 152.9976 C7H4ClNO+ 3 152.9976 -0.13 + 160.9791 C6H5Cl2N+ 2 160.9794 -1.32 + 162.971 C6H5Cl2O+ 1 162.9712 -1.05 + 172.9667 C6H3Cl2N2+ 2 172.9668 -0.33 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 51.0229 14359.4 42 + 56.0131 339892.3 999 + 63.0231 5208.7 15 + 65.0385 6317.4 18 + 74.0151 36292.2 106 + 75.0229 58960.1 173 + 84.984 9619.4 28 + 86.9633 36093.4 106 + 86.9997 5679.8 16 + 90.034 22104.3 64 + 92.0494 7191.7 21 + 98.9995 9469 27 + 102.034 17107.3 50 + 104.0495 29185.8 85 + 108.984 133900.8 393 + 110.9995 11770.4 34 + 112.0075 18922.1 55 + 120.0443 11966.5 35 + 123.995 32665.9 96 + 125.0028 61197.8 179 + 127.0183 123471 362 + 128.0023 9199.2 27 + 129.0102 37676.1 110 + 130.0403 21764.2 63 + 132.0443 7512.5 22 + 132.9606 38456.2 113 + 138.0105 135128.1 397 + 139.0057 43129.9 126 + 139.0182 41041.1 120 + 144.9603 21393 62 + 145.9682 38243.4 112 + 152.9976 57906.6 170 + 160.9791 13052.9 38 + 162.971 13916.5 40 + 172.9667 57706.1 169 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306008.txt b/Eawag/MSBNK-Eawag-EQ00306008.txt new file mode 100644 index 0000000000..459969107c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306008.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ00306008 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0adi-9600000000-7cd367958bacc074543b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.34 + 51.0229 C4H3+ 1 51.0229 0.15 + 53.002 C3HO+ 1 53.0022 -2.77 + 53.0385 C4H5+ 1 53.0386 -1.84 + 56.0131 C2H2NO+ 1 56.0131 0.13 + 63.0229 C5H3+ 1 63.0229 -0.17 + 65.0386 C5H5+ 1 65.0386 -0.25 + 72.9839 C3H2Cl+ 1 72.984 -0.64 + 74.0151 C6H2+ 1 74.0151 -0.41 + 75.0229 C6H3+ 1 75.0229 -0.28 + 81.0335 C5H5O+ 1 81.0335 -0.27 + 82.9449 CHCl2+ 1 82.945 -0.98 + 84.9839 C4H2Cl+ 1 84.984 -0.33 + 86.9633 C3ClO+ 2 86.9632 0.98 + 86.9998 C4H4Cl+ 1 86.9996 1.84 + 90.0338 C6H4N+ 1 90.0338 0.13 + 92.0496 C6H6N+ 1 92.0495 1.77 + 98.9995 C5H4Cl+ 1 98.9996 -1.41 + 100.0072 C5H5Cl+ 1 100.0074 -2.34 + 102.0337 C7H4N+ 1 102.0338 -1.63 + 104.0496 C7H6N+ 1 104.0495 0.77 + 108.984 C6H2Cl+ 1 108.984 0.24 + 109.9918 C6H3Cl+ 1 109.9918 -0.2 + 110.9999 C6H4Cl+ 1 110.9996 3.02 + 123.9947 C6H3ClN+ 2 123.9949 -1.63 + 125.0028 C6H4ClN+ 2 125.0027 0.79 + 127.0184 C6H6ClN+ 2 127.0183 0.29 + 129.01 C6H6ClO+ 2 129.0102 -1.05 + 130.04 C7H4N3+ 2 130.04 0.1 + 132.9607 C5H3Cl2+ 1 132.9606 0.17 + 138.0105 C7H5ClN+ 2 138.0105 0.23 + 139.0057 C6H4ClN2+ 2 139.0058 -0.39 + 144.9603 C6H3Cl2+ 1 144.9606 -2.56 + 145.9685 C6H4Cl2+ 1 145.9685 0.09 + 172.9667 C6H3Cl2N2+ 2 172.9668 -0.42 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 50.015 6859.9 34 + 51.0229 26632 134 + 53.002 4620.1 23 + 53.0385 3917.3 19 + 56.0131 149329.2 756 + 63.0229 31493.2 159 + 65.0386 22036.9 111 + 72.9839 30201.7 153 + 74.0151 197144.9 999 + 75.0229 102579.8 519 + 81.0335 11353.9 57 + 82.9449 7072.5 35 + 84.9839 8099.8 41 + 86.9633 31005 157 + 86.9998 4812.1 24 + 90.0338 46312.5 234 + 92.0496 16781.1 85 + 98.9995 12851.4 65 + 100.0072 15208.1 77 + 102.0337 9949.9 50 + 104.0496 22839.7 115 + 108.984 186101 943 + 109.9918 9225.9 46 + 110.9999 8321.5 42 + 123.9947 9957 50 + 125.0028 45808.7 232 + 127.0184 48336.5 244 + 129.01 32082.8 162 + 130.04 9519.1 48 + 132.9607 21168.5 107 + 138.0105 66228.5 335 + 139.0057 34922.3 176 + 144.9603 8086.8 40 + 145.9685 12968.4 65 + 172.9667 12773.5 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ00306009.txt b/Eawag/MSBNK-Eawag-EQ00306009.txt new file mode 100644 index 0000000000..12d2db8382 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00306009.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00306009 +RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3060 +CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide +CH$NAME: Iprodione +CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H13Cl2N3O3 +CH$EXACT_MASS: 329.0333966 +CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +CH$LINK: CAS 36734-19-7 +CH$LINK: CHEBI 28909 +CH$LINK: KEGG C11208 +CH$LINK: PUBCHEM CID:37517 +CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34418 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.931 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-22a43a7fc85feb41074d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.49 + 51.023 C4H3+ 1 51.0229 0.97 + 53.0022 C3HO+ 1 53.0022 -0.75 + 53.0385 C4H5+ 1 53.0386 -1.62 + 56.0131 C2H2NO+ 1 56.0131 -0.01 + 62.0151 C5H2+ 1 62.0151 -0.38 + 63.0229 C5H3+ 1 63.0229 -0.05 + 65.0386 C5H5+ 1 65.0386 0.1 + 72.984 C3H2Cl+ 1 72.984 0.61 + 74.0151 C6H2+ 1 74.0151 -0.51 + 75.0229 C6H3+ 1 75.0229 -0.69 + 76.0181 C5H2N+ 1 76.0182 -0.79 + 77.0385 C6H5+ 1 77.0386 -1.59 + 81.0335 C5H5O+ 1 81.0335 0.58 + 84.9839 C4H2Cl+ 1 84.984 -0.78 + 86.9631 C3ClO+ 1 86.9632 -1.74 + 90.0339 C6H4N+ 1 90.0338 0.47 + 95.049 C6H7O+ 1 95.0491 -1.78 + 98.9997 C5H4Cl+ 1 98.9996 0.67 + 108.9839 C6H2Cl+ 1 108.984 -0.18 + 109.9917 C6H3Cl+ 1 109.9918 -1.17 + 127.0184 C6H6ClN+ 2 127.0183 0.41 + 129.0103 C6H6ClO+ 2 129.0102 0.96 + 138.0108 C7H5ClN+ 1 138.0105 2 + 139.0057 C6H4ClN2+ 2 139.0058 -0.5 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 50.0151 19974.8 47 + 51.023 40014.6 95 + 53.0022 7971.4 18 + 53.0385 5969.8 14 + 56.0131 65280.9 155 + 62.0151 13975.5 33 + 63.0229 52041.7 123 + 65.0386 32920.3 78 + 72.984 40387 96 + 74.0151 419747.1 999 + 75.0229 156920.8 373 + 76.0181 15312.4 36 + 77.0385 9493.5 22 + 81.0335 5822.7 13 + 84.9839 27117.8 64 + 86.9631 5962.3 14 + 90.0339 38518.5 91 + 95.049 21377.7 50 + 98.9997 8979.6 21 + 108.9839 91627.8 218 + 109.9917 4963.6 11 + 127.0184 12938.8 30 + 129.0103 14557 34 + 138.0108 16766.2 39 + 139.0057 21153.6 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309301.txt b/Eawag/MSBNK-Eawag-EQ00309301.txt new file mode 100644 index 0000000000..347e6780cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309301.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00309301 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0019000000-a18ee5670fc464f5f72d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 282.0736 C14H11F3NO2+ 2 282.0736 -0.1 + 328.0791 C15H13F3NO4+ 2 328.0791 -0.11 + 384.1418 C19H21F3NO4+ 1 384.1417 0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 282.0736 20178826 196 + 328.0791 26758786 261 + 384.1418 102365200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309302.txt b/Eawag/MSBNK-Eawag-EQ00309302.txt new file mode 100644 index 0000000000..c00e312868 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309302.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00309302 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0093000000-4ce4ac78ced4934eb8b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.17 + 91.0543 C7H7+ 1 91.0542 0.47 + 119.0492 C8H7O+ 1 119.0491 0.68 + 238.0467 C12H7F3NO+ 2 238.0474 -2.91 + 254.0787 C16H10F2N+ 2 254.0776 4.44 + 255.0501 C12H8F3NO2+ 2 255.0502 -0.13 + 256.0578 C12H9F3NO2+ 2 256.058 -0.65 + 282.0736 C14H11F3NO2+ 2 282.0736 -0.1 + 328.0791 C15H13F3NO4+ 2 328.0791 0.08 + 384.1421 C19H21F3NO4+ 1 384.1417 1.09 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0699 2656380.5 28 + 91.0543 5891626 62 + 119.0492 2020448.9 21 + 238.0467 967156 10 + 254.0787 8078488.5 86 + 255.0501 4687140.5 50 + 256.0578 2873042.8 30 + 282.0736 93478864 999 + 328.0791 37706972 402 + 384.1421 2274614.5 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309303.txt b/Eawag/MSBNK-Eawag-EQ00309303.txt new file mode 100644 index 0000000000..e7283abf7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309303.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00309303 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f7o-4190000000-e5a99bf06588f66c1c47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.17 + 65.0386 C5H5+ 1 65.0386 0.34 + 91.0543 C7H7+ 1 91.0542 0.38 + 93.0337 C6H5O+ 1 93.0335 1.78 + 111.0443 C6H7O2+ 1 111.0441 2.65 + 119.0492 C8H7O+ 1 119.0491 0.61 + 121.0284 C7H5O2+ 1 121.0284 0.25 + 164.0318 C6H5F3NO+ 1 164.0318 0.26 + 213.0785 C13H11NO2+ 1 213.0784 0.17 + 226.084 C12H11F3N+ 1 226.0838 0.78 + 227.0553 C11H8F3NO+ 1 227.0552 0.23 + 236.0682 C13H9F3N+ 1 236.0682 0.03 + 238.0474 C12H7F3NO+ 2 238.0474 0.04 + 254.0424 C12H7F3NO2+ 2 254.0423 0.28 + 254.0785 C16H10F2N+ 2 254.0776 3.72 + 255.0502 C12H8F3NO2+ 2 255.0502 0.05 + 256.0579 C12H9F3NO2+ 2 256.058 -0.17 + 282.0737 C14H11F3NO2+ 2 282.0736 0.12 + 328.079 C15H13F3NO4+ 2 328.0791 -0.39 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.0699 4293139.5 97 + 65.0386 1276852.2 29 + 91.0543 43938572 999 + 93.0337 529925.4 12 + 111.0443 518292.7 11 + 119.0492 8171360 185 + 121.0284 2178248 49 + 164.0318 1793468.8 40 + 213.0785 659518.5 14 + 226.084 1124839 25 + 227.0553 2663815.8 60 + 236.0682 850130.4 19 + 238.0474 10279148 233 + 254.0424 5847737 132 + 254.0785 22845074 519 + 255.0502 7430833 168 + 256.0579 5826108 132 + 282.0737 39717120 903 + 328.079 1723217.9 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309304.txt b/Eawag/MSBNK-Eawag-EQ00309304.txt new file mode 100644 index 0000000000..5ed0afe838 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309304.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ00309304 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000f-8290000000-a209443a08e735c58d3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.58 + 65.0386 C5H5+ 1 65.0386 0.22 + 91.0542 C7H7+ 1 91.0542 0.22 + 93.0336 C6H5O+ 1 93.0335 0.96 + 111.0443 C6H7O2+ 1 111.0441 2.23 + 119.0492 C8H7O+ 1 119.0491 0.42 + 121.0284 C7H5O2+ 1 121.0284 -0.19 + 141.0574 C10H7N+ 1 141.0573 0.78 + 164.0318 C6H5F3NO+ 1 164.0318 0.07 + 167.0728 C12H9N+ 1 167.073 -0.8 + 179.0188 C6H4F3NO2+ 1 179.0189 -0.18 + 198.0526 C10H7F3N+ 1 198.0525 0.31 + 211.0605 C11H8F3N+ 1 211.0603 0.65 + 218.0412 C12H6F2NO+ 1 218.0412 0.09 + 226.0839 C12H11F3N+ 1 226.0838 0.18 + 227.0552 C11H8F3NO+ 2 227.0552 -0.24 + 236.0683 C13H9F3N+ 1 236.0682 0.68 + 238.0474 C12H7F3NO+ 2 238.0474 -0.15 + 254.0423 C12H7F3NO2+ 2 254.0423 -0.32 + 254.0785 C16H10F2N+ 2 254.0776 3.72 + 255.0505 C12H8F3NO2+ 1 255.0502 1.37 + 256.0579 C12H9F3NO2+ 2 256.058 -0.17 + 282.0739 C14H11F3NO2+ 1 282.0736 0.98 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 57.0699 2458343.2 56 + 65.0386 5824011.5 134 + 91.0542 43272932 999 + 93.0336 937619.1 21 + 111.0443 1313821.2 30 + 119.0492 3766677.2 86 + 121.0284 1173292.6 27 + 141.0574 537824.9 12 + 164.0318 3370010.5 77 + 167.0728 495367.3 11 + 179.0188 1262053.4 29 + 198.0526 839752.2 19 + 211.0605 644433.4 14 + 218.0412 1367944.6 31 + 226.0839 1022350 23 + 227.0552 6291584.5 145 + 236.0683 816261.9 18 + 238.0474 21778148 502 + 254.0423 8876597 204 + 254.0785 5536442 127 + 255.0505 1370296.9 31 + 256.0579 2712806.2 62 + 282.0739 3260470.2 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309305.txt b/Eawag/MSBNK-Eawag-EQ00309305.txt new file mode 100644 index 0000000000..097b7f65d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309305.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ00309305 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9460000000-099b8f784b08a81642f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.71 + 57.0699 C4H9+ 1 57.0699 0.31 + 65.0386 C5H5+ 1 65.0386 0.34 + 75.0229 C6H3+ 1 75.0229 0.23 + 91.0543 C7H7+ 1 91.0542 0.3 + 92.0258 C6H4O+ 1 92.0257 1.59 + 93.0335 C6H5O+ 1 93.0335 0.55 + 94.0415 C6H6O+ 1 94.0413 1.56 + 95.0491 C6H7O+ 1 95.0491 -0.34 + 111.0441 C6H7O2+ 1 111.0441 0.31 + 119.0492 C8H7O+ 1 119.0491 0.61 + 121.0284 C7H5O2+ 1 121.0284 -0.25 + 131.0492 C9H7O+ 1 131.0491 0.23 + 141.0573 C10H7N+ 1 141.0573 0.35 + 147.029 C6H4F3N+ 1 147.029 0.09 + 158.06 C10H8NO+ 1 158.06 -0.26 + 164.0317 C6H5F3NO+ 1 164.0318 -0.21 + 167.0732 C12H9N+ 1 167.073 1.3 + 168.0446 C11H6NO+ 1 168.0444 1.18 + 169.0521 C11H7NO+ 1 169.0522 -0.8 + 179.0188 C6H4F3NO2+ 1 179.0189 -0.18 + 180.038 C10H6F2O+ 1 180.0381 -0.78 + 185.0447 C9H6F3N+ 1 185.0447 0.31 + 188.0506 C11H7FNO+ 1 188.0506 -0.15 + 190.0462 C11H6F2N+ 1 190.0463 -0.2 + 198.0528 C10H7F3N+ 1 198.0525 1.47 + 209.0446 C11H6F3N+ 1 209.0447 -0.27 + 210.0525 C11H7F3N+ 1 210.0525 0.12 + 211.0607 C11H8F3N+ 1 211.0603 1.88 + 218.0414 C12H6F2NO+ 2 218.0412 0.79 + 226.0473 C11H7F3NO+ 2 226.0474 -0.73 + 227.0553 C11H8F3NO+ 1 227.0552 0.23 + 235.06 C13H8F3N+ 1 235.0603 -1.29 + 236.0681 C13H9F3N+ 1 236.0682 -0.42 + 238.0474 C12H7F3NO+ 2 238.0474 -0.02 + 254.0423 C12H7F3NO2+ 2 254.0423 -0.08 + 254.0774 C16H10F2N+ 1 254.0776 -0.6 + 256.0581 C12H9F3NO2+ 2 256.058 0.31 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 55.0178 487971.6 13 + 57.0699 1251020.8 34 + 65.0386 13200652 368 + 75.0229 697470.7 19 + 91.0543 35769236 999 + 92.0258 442246.2 12 + 93.0335 689754.4 19 + 94.0415 440133 12 + 95.0491 363859.6 10 + 111.0441 924959.4 25 + 119.0492 1330918.4 37 + 121.0284 760935.2 21 + 131.0492 961062.6 26 + 141.0573 4056127.2 113 + 147.029 598003.9 16 + 158.06 1264643.6 35 + 164.0317 6780213 189 + 167.0732 666074.2 18 + 168.0446 887331.1 24 + 169.0521 631167.9 17 + 179.0188 2265465.5 63 + 180.038 483100.7 13 + 185.0447 421794.3 11 + 188.0506 843329.3 23 + 190.0462 2219794.5 61 + 198.0528 1631196 45 + 209.0446 634978.7 17 + 210.0525 803012.9 22 + 211.0607 1073067 29 + 218.0414 4239564 118 + 226.0473 796584.6 22 + 227.0553 5338281.5 149 + 235.06 601080.8 16 + 236.0681 373066 10 + 238.0474 15901974 444 + 254.0423 8235275 230 + 254.0774 506012.5 14 + 256.0581 742512.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309306.txt b/Eawag/MSBNK-Eawag-EQ00309306.txt new file mode 100644 index 0000000000..bb22f33fc7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309306.txt @@ -0,0 +1,166 @@ +ACCESSION: MSBNK-Eawag-EQ00309306 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-9830000000-2d2e929885a858e32bf6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 -0.1 + 53.0386 C4H5+ 1 53.0386 -0.33 + 55.018 C3H3O+ 1 55.0178 3.66 + 57.0699 C4H9+ 1 57.0699 0.91 + 63.0229 C5H3+ 1 63.0229 0.31 + 64.0308 C5H4+ 1 64.0308 0.16 + 65.0386 C5H5+ 1 65.0386 0.1 + 75.0042 C3HF2+ 1 75.0041 1.33 + 75.0229 C6H3+ 1 75.0229 0.03 + 78.0337 C5H4N+ 1 78.0338 -1.44 + 81.0334 C5H5O+ 1 81.0335 -0.74 + 91.0542 C7H7+ 1 91.0542 0.22 + 92.0258 C6H4O+ 1 92.0257 1.09 + 93.0337 C6H5O+ 1 93.0335 2.02 + 94.0414 C6H6O+ 1 94.0413 1.4 + 95.0492 C6H7O+ 1 95.0491 1.03 + 99.0041 C5HF2+ 1 99.0041 0.44 + 103.0544 C8H7+ 1 103.0542 1.37 + 104.0132 C6H2NO+ 1 104.0131 1.07 + 107.0491 C7H7O+ 1 107.0491 -0.18 + 110.0363 C6H6O2+ 1 110.0362 0.68 + 111.044 C6H7O2+ 1 111.0441 -0.93 + 117.0571 C8H7N+ 1 117.0573 -1.86 + 119.049 C8H7O+ 1 119.0491 -0.92 + 121.0282 C7H5O2+ 1 121.0284 -1.32 + 124.0193 C6H3FNO+ 1 124.0193 0.17 + 126.015 C6H2F2N+ 1 126.015 0.51 + 127.0227 C6H3F2N+ 1 127.0228 -1.22 + 130.0652 C9H8N+ 1 130.0651 0.4 + 131.0491 C9H7O+ 1 131.0491 -0.23 + 133.0445 C9H6F+ 1 133.0448 -2.28 + 140.0495 C10H6N+ 1 140.0495 0.33 + 141.0573 C10H7N+ 1 141.0573 0.24 + 145.033 C6H5F2NO+ 1 145.0334 -2.25 + 146.0213 C6H3F3N+ 1 146.0212 0.28 + 147.0287 C6H4F3N+ 1 147.029 -2.3 + 151.0353 C9H5F2+ 1 151.0354 -0.51 + 158.0602 C10H8NO+ 1 158.06 1.09 + 159.0477 C10H6FN+ 1 159.0479 -0.83 + 164.0317 C6H5F3NO+ 1 164.0318 -0.58 + 167.0731 C12H9N+ 1 167.073 1.03 + 168.0445 C11H6NO+ 1 168.0444 0.73 + 169.0521 C11H7NO+ 1 169.0522 -0.44 + 170.0397 C11H5FN+ 1 170.0401 -1.87 + 178.0466 C10H6F2N+ 2 178.0463 1.88 + 179.0189 C6H4F3NO2+ 1 179.0189 0.07 + 180.0381 C10H6F2O+ 1 180.0381 0.06 + 185.0454 C9H6F3N+ 1 185.0447 3.86 + 188.0506 C11H7FNO+ 1 188.0506 -0.23 + 190.0461 C11H6F2N+ 1 190.0463 -1.17 + 198.0524 C10H7F3N+ 1 198.0525 -0.69 + 209.0448 C11H6F3N+ 1 209.0447 0.68 + 210.0525 C11H7F3N+ 1 210.0525 0.05 + 211.0602 C11H8F3N+ 1 211.0603 -0.65 + 218.0412 C12H6F2NO+ 1 218.0412 -0.12 + 226.0474 C11H7F3NO+ 1 226.0474 0.08 + 227.0553 C11H8F3NO+ 1 227.0552 0.3 + 235.0598 C13H8F3N+ 1 235.0603 -2.2 + 238.0474 C12H7F3NO+ 2 238.0474 -0.09 + 254.0422 C12H7F3NO2+ 2 254.0423 -0.5 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 53.0022 283654.5 16 + 53.0386 281827.4 16 + 55.018 437796.1 25 + 57.0699 512728.4 29 + 63.0229 699716.4 40 + 64.0308 277156.1 15 + 65.0386 13779304 787 + 75.0042 551047.5 31 + 75.0229 1459141.9 83 + 78.0337 177191.6 10 + 81.0334 257591.5 14 + 91.0542 17470758 999 + 92.0258 417437.9 23 + 93.0337 209531.1 11 + 94.0414 480825.9 27 + 95.0492 625495.9 35 + 99.0041 251474.5 14 + 103.0544 455337.3 26 + 104.0132 964456.9 55 + 107.0491 246996.7 14 + 110.0363 251935.4 14 + 111.044 432678.7 24 + 117.0571 250058.4 14 + 119.049 202513.3 11 + 121.0282 312596.4 17 + 124.0193 352881.8 20 + 126.015 450203.9 25 + 127.0227 439297.1 25 + 130.0652 817041.7 46 + 131.0491 2174823.8 124 + 133.0445 377620.1 21 + 140.0495 829444.1 47 + 141.0573 5364421 306 + 145.033 357899.3 20 + 146.0213 1331743.5 76 + 147.0287 730468.6 41 + 151.0353 179299.6 10 + 158.0602 1318114.2 75 + 159.0477 200327.5 11 + 164.0317 6962257 398 + 167.0731 367240.1 20 + 168.0445 1499682.8 85 + 169.0521 756316.6 43 + 170.0397 234115.2 13 + 178.0466 197150.5 11 + 179.0189 1974597.2 112 + 180.0381 769616.4 44 + 185.0454 744874.2 42 + 188.0506 912933.9 52 + 190.0461 2033967 116 + 198.0524 1301764.1 74 + 209.0448 1083178.8 61 + 210.0525 567858.8 32 + 211.0602 513497.6 29 + 218.0412 2338454.5 133 + 226.0474 797253.4 45 + 227.0553 1522732.8 87 + 235.0598 360720.9 20 + 238.0474 4461214 255 + 254.0422 4727095.5 270 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309307.txt b/Eawag/MSBNK-Eawag-EQ00309307.txt new file mode 100644 index 0000000000..d720658d06 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309307.txt @@ -0,0 +1,176 @@ +ACCESSION: MSBNK-Eawag-EQ00309307 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-9700000000-e15a3d938edf774b13aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.33 + 51.023 C4H3+ 1 51.0229 1.42 + 53.0023 C3HO+ 1 53.0022 1.12 + 53.0386 C4H5+ 1 53.0386 0.54 + 55.0178 C3H3O+ 1 55.0178 -0.36 + 57.0136 C3H2F+ 1 57.0135 1.27 + 62.0151 C5H2+ 1 62.0151 0.61 + 63.023 C5H3+ 1 63.0229 0.55 + 64.0308 C5H4+ 1 64.0308 0.28 + 65.0386 C5H5+ 1 65.0386 0.34 + 68.9946 CF3+ 1 68.9947 -0.43 + 70.0214 C4H3F+ 1 70.0213 0.67 + 74.0152 C6H2+ 1 74.0151 0.83 + 75.0041 C3HF2+ 1 75.0041 -0.19 + 75.0229 C6H3+ 1 75.0229 -0.08 + 76.0181 C5H2N+ 1 76.0182 -0.79 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0338 C5H4N+ 1 78.0338 0.22 + 79.0542 C6H7+ 1 79.0542 0.2 + 81.0335 C5H5O+ 1 81.0335 0.3 + 86.04 C4H5FN+ 1 86.0401 -0.33 + 89.0386 C7H5+ 1 89.0386 -0.1 + 90.0465 C7H6+ 1 90.0464 0.86 + 91.0543 C7H7+ 1 91.0542 0.38 + 92.0258 C6H4O+ 1 92.0257 1.67 + 95.0492 C6H7O+ 1 95.0491 0.79 + 97.0325 C5H4FN+ 1 97.0322 2.91 + 99.0041 C5HF2+ 1 99.0041 0.13 + 100.0122 C5H2F2+ 1 100.0119 2.46 + 103.0544 C8H7+ 1 103.0542 1.66 + 104.0131 C6H2NO+ 1 104.0131 0.34 + 111.0442 C6H7O2+ 1 111.0441 1.48 + 113.0387 C9H5+ 1 113.0386 1.17 + 114.0465 C9H6+ 1 114.0464 0.74 + 115.0542 C9H7+ 1 115.0542 -0.41 + 119.0104 C5H2F3+ 1 119.0103 1.03 + 119.0365 C7H5NO+ 1 119.0366 -0.45 + 123.0231 C10H3+ 1 123.0229 1.46 + 124.0193 C6H3FNO+ 1 124.0193 -0.08 + 126.015 C6H2F2N+ 1 126.015 0.33 + 127.0228 C6H3F2N+ 1 127.0228 -0.14 + 130.0651 C9H8N+ 1 130.0651 -0.07 + 131.0492 C9H7O+ 1 131.0491 0.46 + 132.057 C9H8O+ 1 132.057 0.13 + 133.0445 C9H6F+ 1 133.0448 -2.28 + 140.0496 C10H6N+ 1 140.0495 0.55 + 141.0574 C10H7N+ 1 141.0573 0.67 + 143.0286 C10H4F+ 1 143.0292 -3.54 + 144.0257 C6H4F2NO+ 1 144.0255 1.1 + 145.0336 C6H5F2NO+ 1 145.0334 1.85 + 146.0213 C6H3F3N+ 1 146.0212 0.48 + 147.0293 C6H4F3N+ 1 147.029 2.06 + 151.0354 C9H5F2+ 1 151.0354 0.4 + 158.0401 C10H5FN+ 1 158.0401 0.2 + 159.0481 C10H6FN+ 1 159.0479 1.37 + 164.0317 C6H5F3NO+ 1 164.0318 -0.49 + 168.0444 C11H6NO+ 1 168.0444 0.09 + 169.0523 C11H7NO+ 1 169.0522 0.56 + 179.0186 C6H4F3NO2+ 2 179.0189 -1.55 + 180.0382 C10H6F2O+ 1 180.0381 0.49 + 190.0459 C11H6F2N+ 1 190.0463 -1.81 + 198.0524 C10H7F3N+ 1 198.0525 -0.38 + 209.0446 C11H6F3N+ 1 209.0447 -0.63 + 226.0481 C11H7F3NO+ 1 226.0474 2.85 + 254.0432 C12H7F3NO2+ 1 254.0423 3.52 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 50.0152 310878.8 25 + 51.023 764563.1 62 + 53.0023 410258.5 33 + 53.0386 593088.4 48 + 55.0178 502366.9 40 + 57.0136 240949.7 19 + 62.0151 281666.6 22 + 63.023 2080649.1 169 + 64.0308 389990.8 31 + 65.0386 12279259 999 + 68.9946 666782.9 54 + 70.0214 206416.9 16 + 74.0152 808128.4 65 + 75.0041 3601560 293 + 75.0229 2020335.8 164 + 76.0181 352418.6 28 + 77.0385 432673.4 35 + 78.0338 902808.4 73 + 79.0542 186847.3 15 + 81.0335 623313.3 50 + 86.04 169869.2 13 + 89.0386 424013.5 34 + 90.0465 409086.7 33 + 91.0543 4739663.5 385 + 92.0258 291728.9 23 + 95.0492 1547182.1 125 + 97.0325 307020.8 24 + 99.0041 1013859.6 82 + 100.0122 588160.4 47 + 103.0544 1442508.4 117 + 104.0131 2094906.2 170 + 111.0442 164462.6 13 + 113.0387 798582.9 64 + 114.0465 548154.2 44 + 115.0542 338570.9 27 + 119.0104 359060.2 29 + 119.0365 243925.7 19 + 123.0231 255679 20 + 124.0193 794554.4 64 + 126.015 1434866.6 116 + 127.0228 1006328.8 81 + 130.0651 867037.2 70 + 131.0492 2264134.2 184 + 132.057 593883.2 48 + 133.0445 917107.2 74 + 140.0496 2286924.8 186 + 141.0574 4148289 337 + 143.0286 418011.9 34 + 144.0257 261282.2 21 + 145.0336 533200.8 43 + 146.0213 1362251.5 110 + 147.0293 303193.7 24 + 151.0354 1069964.5 87 + 158.0401 299325.7 24 + 159.0481 327813.9 26 + 164.0317 3564171 289 + 168.0444 840453.1 68 + 169.0523 149779.1 12 + 179.0186 530867.6 43 + 180.0382 133875.4 10 + 190.0459 772758.8 62 + 198.0524 687592.1 55 + 209.0446 594416.6 48 + 226.0481 250295.7 20 + 254.0432 380812.2 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309308.txt b/Eawag/MSBNK-Eawag-EQ00309308.txt new file mode 100644 index 0000000000..092abaf956 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309308.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-Eawag-EQ00309308 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02vi-9300000000-0dd0ae98f91b8961a039 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.26 + 51.0041 CHF2+ 1 51.0041 0.94 + 51.023 C4H3+ 1 51.0229 0.74 + 53.0022 C3HO+ 1 53.0022 -0.1 + 53.0386 C4H5+ 1 53.0386 1.18 + 57.0135 C3H2F+ 1 57.0135 0 + 61.0073 C5H+ 1 61.0073 0.98 + 62.0151 C5H2+ 1 62.0151 -0.07 + 63.0229 C5H3+ 1 63.0229 -0.05 + 65.0386 C5H5+ 1 65.0386 0.22 + 66.0465 C5H6+ 1 66.0464 1.34 + 68.9947 CF3+ 1 68.9947 -0.09 + 70.0213 C4H3F+ 1 70.0213 0.12 + 74.0151 C6H2+ 1 74.0151 -0.1 + 75.0041 C3HF2+ 1 75.0041 -0.19 + 75.0229 C6H3+ 1 75.0229 0.13 + 76.0181 C5H2N+ 1 76.0182 -0.59 + 77.0386 C6H5+ 1 77.0386 0.49 + 78.0338 C5H4N+ 1 78.0338 0.13 + 79.0543 C6H7+ 1 79.0542 0.49 + 81.0135 C5H2F+ 1 81.0135 -0.02 + 81.0336 C5H5O+ 1 81.0335 1.33 + 83.0291 C5H4F+ 1 83.0292 -0.12 + 87.023 C7H3+ 1 87.0229 0.27 + 88.0307 C7H4+ 1 88.0308 -0.49 + 89.0387 C7H5+ 1 89.0386 0.93 + 90.0465 C7H6+ 1 90.0464 0.69 + 91.0417 C6H5N+ 1 91.0417 0 + 91.0543 C7H7+ 1 91.0542 0.89 + 95.0491 C6H7O+ 1 95.0491 -0.26 + 96.0444 C5H6NO+ 1 96.0444 0.06 + 99.0041 C5HF2+ 1 99.0041 0.51 + 99.9994 C4F2N+ 1 99.9993 0.59 + 101.0198 C5H3F2+ 1 101.0197 0.53 + 102.0465 C8H6+ 1 102.0464 0.66 + 103.0542 C8H7+ 1 103.0542 -0.63 + 104.0131 C6H2NO+ 1 104.0131 0.49 + 107.0292 C7H4F+ 1 107.0292 0.01 + 113.0386 C9H5+ 1 113.0386 -0.11 + 114.0342 C8H4N+ 1 114.0338 3.31 + 114.0464 C9H6+ 1 114.0464 0.41 + 115.0416 C8H5N+ 1 115.0417 -0.58 + 115.0543 C9H7+ 1 115.0542 0.72 + 119.0105 C5H2F3+ 1 119.0103 1.99 + 123.0227 C10H3+ 1 123.0229 -1.57 + 126.015 C6H2F2N+ 1 126.015 0.02 + 127.0229 C6H3F2N+ 1 127.0228 0.82 + 128.0494 C9H6N+ 1 128.0495 -0.46 + 131.0292 C9H4F+ 1 131.0292 0.1 + 131.0493 C9H7O+ 1 131.0491 1.28 + 132.0571 C9H8O+ 1 132.057 1.17 + 133.0445 C9H6F+ 1 133.0448 -2.16 + 139.0542 C11H7+ 1 139.0542 -0.04 + 140.0496 C10H6N+ 1 140.0495 0.55 + 141.0572 C10H7N+ 1 141.0573 -0.52 + 146.0216 C6H3F3N+ 1 146.0212 2.37 + 151.0353 C9H5F2+ 1 151.0354 -0.61 + 159.0482 C10H6FN+ 1 159.0479 2.04 + 164.0315 C6H5F3NO+ 1 164.0318 -1.79 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 50.0151 1598665.2 202 + 51.0041 434923.2 55 + 51.023 2280228.5 289 + 53.0022 513302.8 65 + 53.0386 829691.1 105 + 57.0135 553752.6 70 + 61.0073 170166.9 21 + 62.0151 831216.2 105 + 63.0229 3840951 487 + 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+ 140.0496 2129574.5 270 + 141.0572 973476.9 123 + 146.0216 452897.7 57 + 151.0353 1125897.9 142 + 159.0482 234428.3 29 + 164.0315 707982.1 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309309.txt b/Eawag/MSBNK-Eawag-EQ00309309.txt new file mode 100644 index 0000000000..6cc19a4b8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309309.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-Eawag-EQ00309309 +RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3093 +CH$NAME: Fluazifop-butyl +CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H20F3NO4 +CH$EXACT_MASS: 383.1344428 +CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +CH$LINK: CAS 79241-46-6 +CH$LINK: CHEBI 5097 +CH$LINK: KEGG C11029 +CH$LINK: PUBCHEM CID:50897 +CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46142 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min +MS$FOCUSED_ION: BASE_PEAK 384.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0hk9-9100000000-5501315179b9efc69375 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.57 + 51.0041 CHF2+ 1 51.0041 0.57 + 51.0229 C4H3+ 1 51.0229 0.29 + 52.0181 C3H2N+ 1 52.0182 -1.59 + 53.0022 C3HO+ 1 53.0022 0.33 + 53.0385 C4H5+ 1 53.0386 -0.9 + 57.0135 C3H2F+ 1 57.0135 0.6 + 61.0072 C5H+ 1 61.0073 -0.71 + 62.0151 C5H2+ 1 62.0151 -0.26 + 63.0229 C5H3+ 1 63.0229 -0.42 + 64.0308 C5H4+ 1 64.0308 0.28 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0464 C5H6+ 1 66.0464 0.3 + 68.9947 CF3+ 1 68.9947 -0.09 + 70.0214 C4H3F+ 1 70.0213 0.89 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0041 C3HF2+ 1 75.0041 -0.4 + 75.0229 C6H3+ 1 75.0229 -0.79 + 76.0181 C5H2N+ 1 76.0182 -1.09 + 77.0385 C6H5+ 1 77.0386 -1.19 + 78.0338 C5H4N+ 1 78.0338 -0.56 + 81.0136 C5H2F+ 1 81.0135 0.74 + 81.0335 C5H5O+ 1 81.0335 -0.27 + 83.029 C5H4F+ 1 83.0292 -1.5 + 86.0152 C7H2+ 1 86.0151 0.6 + 87.0229 C7H3+ 1 87.0229 0.01 + 88.0307 C7H4+ 1 88.0308 -1.01 + 89.0385 C7H5+ 1 89.0386 -0.53 + 91.0542 C7H7+ 1 91.0542 -0.54 + 95.0492 C6H7O+ 1 95.0491 0.23 + 96.0443 C5H6NO+ 1 96.0444 -0.89 + 99.0041 C5HF2+ 1 99.0041 0.36 + 99.023 C8H3+ 1 99.0229 0.45 + 99.9992 C4F2N+ 1 99.9993 -0.86 + 100.012 C5H2F2+ 1 100.0119 1.4 + 102.0463 C8H6+ 1 102.0464 -1.06 + 103.0543 C8H7+ 1 103.0542 0.33 + 107.0292 C7H4F+ 1 107.0292 0.44 + 113.0386 C9H5+ 1 113.0386 0.3 + 114.0342 C8H4N+ 1 114.0338 3.38 + 114.0465 C9H6+ 1 114.0464 1.01 + 115.0541 C9H7+ 1 115.0542 -1.27 + 119.0104 C5H2F3+ 1 119.0103 1.16 + 122.0149 C10H2+ 1 122.0151 -1.62 + 123.0229 C10H3+ 1 123.0229 0.04 + 126.015 C6H2F2N+ 1 126.015 0.21 + 131.0294 C9H4F+ 1 131.0292 1.73 + 140.0498 C10H6N+ 1 140.0495 1.97 + 151.035 C9H5F2+ 1 151.0354 -2.23 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 50.0151 2387666.2 369 + 51.0041 563700.8 87 + 51.0229 3474926.8 537 + 52.0181 270290.9 41 + 53.0022 706996.8 109 + 53.0385 730993.4 113 + 57.0135 680527.9 105 + 61.0072 372519.3 57 + 62.0151 1186333.9 183 + 63.0229 4490328.5 695 + 64.0308 255407.6 39 + 65.0386 2869106 444 + 66.0464 205979 31 + 68.9947 2607744 403 + 70.0214 653735.8 101 + 74.0151 2596621.5 401 + 75.0041 6453846 999 + 75.0229 1365284.9 211 + 76.0181 1640713.8 253 + 77.0385 433232.7 67 + 78.0338 757056 117 + 81.0136 196449 30 + 81.0335 367128.5 56 + 83.029 374154.5 57 + 86.0152 249028.8 38 + 87.0229 802766.9 124 + 88.0307 730526.9 113 + 89.0385 588543.8 91 + 91.0542 327347.9 50 + 95.0492 1382079.6 213 + 96.0443 221807 34 + 99.0041 1346497.4 208 + 99.023 177116.4 27 + 99.9992 219475.5 33 + 100.012 277058.8 42 + 102.0463 603737.1 93 + 103.0543 200099.8 30 + 107.0292 520313.3 80 + 113.0386 1676430.1 259 + 114.0342 348693.5 53 + 114.0465 135840.2 21 + 115.0541 119875.5 18 + 119.0104 278467.2 43 + 122.0149 388429.1 60 + 123.0229 326086.8 50 + 126.015 299702 46 + 131.0294 324891.5 50 + 140.0498 649086.4 100 + 151.035 451698.6 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ00310201.txt b/Eawag/MSBNK-Eawag-EQ00310201.txt new file mode 100644 index 0000000000..b7a507a40c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00310201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00310201 +RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3102 +CH$NAME: Procymidone +CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H11Cl2NO2 +CH$EXACT_MASS: 283.016684 +CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 60120-20-9 +CH$LINK: CHEBI 8450 +CH$LINK: KEGG C10986 +CH$LINK: PUBCHEM CID:36242 +CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.266 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0090000000-50eae7df4b9442e6c1af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 256.029 C12H12Cl2NO+ 1 256.029 0 + 284.0241 C13H12Cl2NO2+ 1 284.024 0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 256.029 161246.7 85 + 284.0241 1881799.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00310202.txt b/Eawag/MSBNK-Eawag-EQ00310202.txt new file mode 100644 index 0000000000..5169250196 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00310202.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00310202 +RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3102 +CH$NAME: Procymidone +CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H11Cl2NO2 +CH$EXACT_MASS: 283.016684 +CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 60120-20-9 +CH$LINK: CHEBI 8450 +CH$LINK: KEGG C10986 +CH$LINK: PUBCHEM CID:36242 +CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.266 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-0090000000-e0194c9c217ca757ab59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 0.83 + 95.0492 C6H7O+ 2 95.0491 0.31 + 113.0597 C6H9O2+ 2 113.0597 0.13 + 185.987 C8H6Cl2N+ 2 185.9872 -1.03 + 212.003 C10H8Cl2N+ 2 212.0028 0.99 + 228.0339 C11H12Cl2N+ 1 228.0341 -0.89 + 238.0184 C12H10Cl2N+ 1 238.0185 -0.42 + 256.029 C12H12Cl2NO+ 1 256.029 -0.36 + 284.024 C13H12Cl2NO2+ 1 284.024 0.01 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 67.0543 35999.6 38 + 95.0492 115723.4 124 + 113.0597 75856 81 + 185.987 16094.8 17 + 212.003 15938.2 17 + 228.0339 68044.8 72 + 238.0184 18558.9 19 + 256.029 931886.2 999 + 284.024 834493.7 894 +// diff --git a/Eawag/MSBNK-Eawag-EQ00310203.txt b/Eawag/MSBNK-Eawag-EQ00310203.txt new file mode 100644 index 0000000000..e4b0dfc4f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00310203.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ00310203 +RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3102 +CH$NAME: Procymidone +CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H11Cl2NO2 +CH$EXACT_MASS: 283.016684 +CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 60120-20-9 +CH$LINK: CHEBI 8450 +CH$LINK: KEGG C10986 +CH$LINK: PUBCHEM CID:36242 +CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.266 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066s-8490000000-6cd37831417130e26cfe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.25 + 67.0543 C5H7+ 1 67.0542 0.49 + 69.0699 C5H9+ 1 69.0699 0.4 + 85.0649 C5H9O+ 2 85.0648 1.78 + 95.0492 C6H7O+ 2 95.0491 0.47 + 113.0598 C6H9O2+ 2 113.0597 0.54 + 161.9872 C6H6Cl2N+ 2 161.9872 0.12 + 171.9716 C7H4Cl2N+ 2 171.9715 0.17 + 178.0417 C10H9ClN+ 2 178.0418 -0.39 + 185.9872 C8H6Cl2N+ 2 185.9872 0.04 + 187.9664 C7H4Cl2NO+ 2 187.9664 -0.04 + 192.0579 C11H11ClN+ 1 192.0575 2.42 + 193.0651 C11H12ClN+ 1 193.0653 -0.97 + 197.9872 C9H6Cl2N+ 2 197.9872 -0.04 + 200.0026 C9H8Cl2N+ 2 200.0028 -0.99 + 203.0494 C12H10ClN+ 1 203.0496 -1.01 + 212.003 C10H8Cl2N+ 2 212.0028 0.63 + 213.9828 C9H6Cl2NO+ 1 213.9821 3.13 + 221.06 C12H12ClNO+ 1 221.0602 -0.71 + 228.034 C11H12Cl2N+ 1 228.0341 -0.42 + 238.0184 C12H10Cl2N+ 1 238.0185 -0.23 + 241.0055 C11H9Cl2NO+ 1 241.0056 -0.32 + 256.029 C12H12Cl2NO+ 1 256.029 -0.12 + 284.0243 C13H12Cl2NO2+ 1 284.024 1.3 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0386 15719.8 47 + 67.0543 265348.7 806 + 69.0699 73140.7 222 + 85.0649 18052.4 54 + 95.0492 328545.2 999 + 113.0598 102900.6 312 + 161.9872 16761.3 50 + 171.9716 58030.1 176 + 178.0417 28071.5 85 + 185.9872 94714.2 287 + 187.9664 14123.4 42 + 192.0579 16795.5 51 + 193.0651 19631.7 59 + 197.9872 24532.9 74 + 200.0026 10609.9 32 + 203.0494 27392.4 83 + 212.003 56061.8 170 + 213.9828 22173 67 + 221.06 20141.6 61 + 228.034 109362.6 332 + 238.0184 57463.2 174 + 241.0055 14294.8 43 + 256.029 317803.2 966 + 284.0243 70268.4 213 +// diff --git a/Eawag/MSBNK-Eawag-EQ00310204.txt b/Eawag/MSBNK-Eawag-EQ00310204.txt new file mode 100644 index 0000000000..e7726de018 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00310204.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ00310204 +RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3102 +CH$NAME: Procymidone +CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H11Cl2NO2 +CH$EXACT_MASS: 283.016684 +CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 60120-20-9 +CH$LINK: CHEBI 8450 +CH$LINK: KEGG C10986 +CH$LINK: PUBCHEM CID:36242 +CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.266 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9520000000-5b7e5f84b06cd06791df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.81 + 67.0543 C5H7+ 1 67.0542 0.37 + 69.0699 C5H9+ 1 69.0699 0.51 + 85.0647 C5H9O+ 1 85.0648 -1.63 + 95.0492 C6H7O+ 2 95.0491 0.31 + 113.0597 C6H9O2+ 2 113.0597 0.33 + 151.0182 C8H6ClN+ 2 151.0183 -0.74 + 159.9719 C6H4Cl2N+ 1 159.9715 2.56 + 165.0343 C9H8ClN+ 2 165.034 1.79 + 168.0811 C12H10N+ 1 168.0808 2.13 + 171.9716 C7H4Cl2N+ 2 171.9715 0.17 + 172.9665 C9ClNO+ 1 172.9663 1.07 + 178.0418 C10H9ClN+ 2 178.0418 -0.13 + 185.9872 C8H6Cl2N+ 2 185.9872 -0.13 + 192.0574 C11H11ClN+ 1 192.0575 -0.2 + 193.0652 C11H12ClN+ 1 193.0653 -0.41 + 197.9871 C9H6Cl2N+ 2 197.9872 -0.43 + 200.0034 C9H8Cl2N+ 1 200.0028 2.75 + 203.0499 C12H10ClN+ 1 203.0496 1.47 + 212.0031 C10H8Cl2N+ 2 212.0028 1.06 + 228.0338 C11H12Cl2N+ 1 228.0341 -1.5 + 238.0184 C12H10Cl2N+ 1 238.0185 -0.16 + 256.029 C12H12Cl2NO+ 1 256.029 -0.24 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.0386 55026.9 110 + 67.0543 495872.8 999 + 69.0699 41180.3 82 + 85.0647 26806.6 54 + 95.0492 183142.4 368 + 113.0597 31023.1 62 + 151.0182 19079.3 38 + 159.9719 15525.1 31 + 165.0343 19466.3 39 + 168.0811 10801.4 21 + 171.9716 74875.4 150 + 172.9665 27246.6 54 + 178.0418 67244.4 135 + 185.9872 117366.6 236 + 192.0574 27369.8 55 + 193.0652 20956.3 42 + 197.9871 29785.8 60 + 200.0034 11250.3 22 + 203.0499 17793.1 35 + 212.0031 49807.4 100 + 228.0338 27531.7 55 + 238.0184 94235 189 + 256.029 22937.7 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ00310205.txt b/Eawag/MSBNK-Eawag-EQ00310205.txt new file mode 100644 index 0000000000..42041f9518 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00310205.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00310205 +RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3102 +CH$NAME: Procymidone +CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H11Cl2NO2 +CH$EXACT_MASS: 283.016684 +CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1 +CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 60120-20-9 +CH$LINK: CHEBI 8450 +CH$LINK: KEGG C10986 +CH$LINK: PUBCHEM CID:36242 +CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.266 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9510000000-e777c86a524b492f514e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.57 + 67.0543 C5H7+ 1 67.0542 0.37 + 69.07 C5H9+ 1 69.0699 1.84 + 84.9839 C4H2Cl+ 1 84.984 -0.15 + 85.0648 C5H9O+ 1 85.0648 -0.19 + 95.0492 C6H7O+ 2 95.0491 0.55 + 151.0184 C8H6ClN+ 2 151.0183 0.57 + 160.9795 C6H5Cl2N+ 2 160.9794 0.95 + 162.9709 C6H5Cl2O+ 1 162.9712 -1.8 + 164.0258 C12H4O+ 2 164.0257 0.85 + 165.0338 C9H8ClN+ 2 165.034 -0.98 + 171.9714 C7H4Cl2N+ 2 171.9715 -0.9 + 172.9669 C9ClNO+ 1 172.9663 3.54 + 173.9874 C7H6Cl2N+ 2 173.9872 1.16 + 178.0418 C10H9ClN+ 2 178.0418 0.04 + 188.0269 C11H7ClN+ 1 188.0262 4.1 + 192.0574 C11H11ClN+ 1 192.0575 -0.04 + 197.987 C9H6Cl2N+ 2 197.9872 -0.81 + 212.0028 C10H8Cl2N+ 2 212.0028 0.05 + 238.0185 C12H10Cl2N+ 1 238.0185 -0.1 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 65.0386 68853.2 172 + 67.0543 399724.2 999 + 69.07 12812.2 32 + 84.9839 12384.3 30 + 85.0648 12848.1 32 + 95.0492 57066.6 142 + 151.0184 16154.2 40 + 160.9795 6192.3 15 + 162.9709 21396.6 53 + 164.0258 25738.6 64 + 165.0338 15410.9 38 + 171.9714 40361.1 100 + 172.9669 73258.7 183 + 173.9874 10548.3 26 + 178.0418 56145.7 140 + 188.0269 8714.9 21 + 192.0574 17744.7 44 + 197.987 31302.6 78 + 212.0028 36686.2 91 + 238.0185 83161.9 207 +// diff --git a/Eawag/MSBNK-Eawag-EQ00311901.txt b/Eawag/MSBNK-Eawag-EQ00311901.txt new file mode 100644 index 0000000000..97eceb6ff4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00311901.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00311901 +RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3119 +CH$NAME: Vinclozolin +CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H9Cl2NO3 +CH$EXACT_MASS: 284.9959485 +CH$SMILES: CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C +CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +CH$LINK: CAS 50471-44-8 +CH$LINK: CHEBI 83732 +CH$LINK: KEGG C10981 +CH$LINK: PUBCHEM CID:39676 +CH$LINK: INCHIKEY FSCWZHGZWWDELK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36278 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.008 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1605370.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-8446ee047893617b9e8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.0185 C10H10Cl2N+ 1 214.0185 0.24 + 217.977 C8H6Cl2NO2+ 2 217.977 -0.16 + 239.9973 C11H8Cl2NO+ 1 239.9977 -1.8 + 242.0132 C11H10Cl2NO+ 1 242.0134 -0.68 + 286.0032 C12H10Cl2NO3+ 1 286.0032 -0.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 214.0185 46715.4 105 + 217.977 43430.9 98 + 239.9973 17760.5 40 + 242.0132 20131.1 45 + 286.0032 441588.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00311902.txt b/Eawag/MSBNK-Eawag-EQ00311902.txt new file mode 100644 index 0000000000..15db8a48a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00311902.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00311902 +RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3119 +CH$NAME: Vinclozolin +CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H9Cl2NO3 +CH$EXACT_MASS: 284.9959485 +CH$SMILES: CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C +CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +CH$LINK: CAS 50471-44-8 +CH$LINK: CHEBI 83732 +CH$LINK: KEGG C10981 +CH$LINK: PUBCHEM CID:39676 +CH$LINK: INCHIKEY FSCWZHGZWWDELK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36278 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.008 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1605370.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02ti-0090000000-d53ddc20214b9be4b4f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.9872 C7H6Cl2N+ 2 173.9872 0.02 + 179.0497 C10H10ClN+ 1 179.0496 0.23 + 204.0212 C11H7ClNO+ 1 204.0211 0.41 + 212.003 C10H8Cl2N+ 1 212.0028 0.92 + 214.0185 C10H10Cl2N+ 1 214.0185 0.1 + 217.977 C8H6Cl2NO2+ 2 217.977 -0.23 + 223.0394 C11H10ClNO2+ 1 223.0395 -0.21 + 239.9973 C11H8Cl2NO+ 1 239.9977 -1.99 + 242.0128 C11H10Cl2NO+ 1 242.0134 -2.45 + 286.0032 C12H10Cl2NO3+ 1 286.0032 -0.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 173.9872 19124.7 105 + 179.0497 32737.2 180 + 204.0212 19945.2 109 + 212.003 45260.2 249 + 214.0185 46602.1 256 + 217.977 181414.9 999 + 223.0394 53440.9 294 + 239.9973 29824.5 164 + 242.0128 16044.5 88 + 286.0032 100660.2 554 +// diff --git a/Eawag/MSBNK-Eawag-EQ00311903.txt b/Eawag/MSBNK-Eawag-EQ00311903.txt new file mode 100644 index 0000000000..83858b3570 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00311903.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00311903 +RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3119 +CH$NAME: Vinclozolin +CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H9Cl2NO3 +CH$EXACT_MASS: 284.9959485 +CH$SMILES: CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C +CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +CH$LINK: CAS 50471-44-8 +CH$LINK: CHEBI 83732 +CH$LINK: KEGG C10981 +CH$LINK: PUBCHEM CID:39676 +CH$LINK: INCHIKEY FSCWZHGZWWDELK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36278 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.008 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1605370.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-0960000000-724eb948d8c09d6b4611 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0808 C10H10N+ 1 144.0808 0.41 + 164.0263 C9H7ClN+ 2 164.0262 1.13 + 173.9872 C7H6Cl2N+ 2 173.9872 -0.15 + 178.042 C10H9ClN+ 1 178.0418 1.33 + 179.0496 C10H10ClN+ 1 179.0496 -0.11 + 188.0709 C11H10NO2+ 1 188.0706 1.56 + 204.0212 C11H7ClNO+ 1 204.0211 0.48 + 207.0443 C11H10ClNO+ 1 207.0445 -1.22 + 212.003 C10H8Cl2N+ 1 212.0028 0.77 + 214.0182 C10H10Cl2N+ 1 214.0185 -1.47 + 217.9769 C8H6Cl2NO2+ 2 217.977 -0.3 + 223.0393 C11H10ClNO2+ 1 223.0395 -0.48 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 144.0808 26250 172 + 164.0263 23712.6 156 + 173.9872 151600.5 999 + 178.042 19994.5 131 + 179.0496 51845.1 341 + 188.0709 21197.7 139 + 204.0212 9927.4 65 + 207.0443 9336.3 61 + 212.003 43203.2 284 + 214.0182 11106.3 73 + 217.9769 121004.8 797 + 223.0393 28459.5 187 +// diff --git a/Eawag/MSBNK-Eawag-EQ00311904.txt b/Eawag/MSBNK-Eawag-EQ00311904.txt new file mode 100644 index 0000000000..34f7f9ab2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00311904.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00311904 +RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3119 +CH$NAME: Vinclozolin +CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H9Cl2NO3 +CH$EXACT_MASS: 284.9959485 +CH$SMILES: CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C +CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +CH$LINK: CAS 50471-44-8 +CH$LINK: CHEBI 83732 +CH$LINK: KEGG C10981 +CH$LINK: PUBCHEM CID:39676 +CH$LINK: INCHIKEY FSCWZHGZWWDELK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36278 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.008 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1605370.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-3d5dc4e69f6086ec8f09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0729 C10H9N+ 1 143.073 -0.04 + 144.0808 C10H10N+ 1 144.0808 -0.12 + 164.0261 C9H7ClN+ 2 164.0262 -0.45 + 173.9871 C7H6Cl2N+ 2 173.9872 -0.24 + 177.0339 C10H8ClN+ 1 177.034 -0.32 + 178.042 C10H9ClN+ 1 178.0418 0.99 + 179.0495 C10H10ClN+ 1 179.0496 -0.54 + 184.992 C9H7Cl2+ 1 184.9919 0.42 + 188.0703 C11H10NO2+ 1 188.0706 -1.6 + 212.0029 C10H8Cl2N+ 1 212.0028 0.56 + 217.9769 C8H6Cl2NO2+ 2 217.977 -0.51 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 143.0729 16658.6 58 + 144.0808 65444.9 229 + 164.0261 33276.6 116 + 173.9871 284735.1 999 + 177.0339 15641.3 54 + 178.042 20620.2 72 + 179.0495 22759.8 79 + 184.992 8864.9 31 + 188.0703 17939.9 62 + 212.0029 18396.3 64 + 217.9769 25683.5 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ00311905.txt b/Eawag/MSBNK-Eawag-EQ00311905.txt new file mode 100644 index 0000000000..a88df1f682 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00311905.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00311905 +RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3119 +CH$NAME: Vinclozolin +CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H9Cl2NO3 +CH$EXACT_MASS: 284.9959485 +CH$SMILES: CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C +CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +CH$LINK: CAS 50471-44-8 +CH$LINK: CHEBI 83732 +CH$LINK: KEGG C10981 +CH$LINK: PUBCHEM CID:39676 +CH$LINK: INCHIKEY FSCWZHGZWWDELK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36278 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.008 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1605370.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-fbf44500e4a7d624735b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.0104 C7H5ClN+ 2 138.0105 -0.54 + 143.073 C10H9N+ 1 143.073 0.6 + 144.0808 C10H10N+ 1 144.0808 0.41 + 164.026 C9H7ClN+ 2 164.0262 -1.1 + 173.9871 C7H6Cl2N+ 2 173.9872 -0.33 + 177.0339 C10H8ClN+ 1 177.034 -0.66 + 178.0419 C10H9ClN+ 1 178.0418 0.73 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 138.0104 8442 32 + 143.073 29602.3 113 + 144.0808 69826.3 267 + 164.026 31657.6 121 + 173.9871 260339.2 999 + 177.0339 9930.4 38 + 178.0419 13689.3 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316701.txt b/Eawag/MSBNK-Eawag-EQ00316701.txt new file mode 100644 index 0000000000..c41cb57b60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316701.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00316701 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-ab6ea082b79f5fc986a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 327.1141 C18H16FN2O3+ 1 327.1139 0.33 + 355.1089 C19H16FN2O4+ 1 355.1089 0.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 327.1141 5151433.5 113 + 355.1089 45202968 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316702.txt b/Eawag/MSBNK-Eawag-EQ00316702.txt new file mode 100644 index 0000000000..bc7daf6d6b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316702.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00316702 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0029000000-a54727f56cc70b61702a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0557 C9H7FN+ 1 148.0557 -0.19 + 176.0506 C10H7FNO+ 1 176.0506 -0.1 + 190.0536 C10H7FN2O+ 1 190.0537 -0.34 + 204.0456 C11H7FNO2+ 1 204.0455 0.53 + 253.0777 C15H10FN2O+ 1 253.0772 2.23 + 260.0715 C14H11FNO3+ 2 260.0717 -1.06 + 281.1086 C17H14FN2O+ 1 281.1085 0.52 + 285.1029 C16H14FN2O2+ 2 285.1034 -1.86 + 286.0876 C19H12NO2+ 2 286.0863 4.68 + 287.0822 C15H12FN2O3+ 2 287.0826 -1.47 + 297.1035 C17H14FN2O2+ 1 297.1034 0.33 + 299.0832 C16H12FN2O3+ 1 299.0826 1.92 + 301.0984 C16H14FN2O3+ 2 301.0983 0.21 + 307.1078 C18H15N2O3+ 2 307.1077 0.16 + 313.0983 C17H14FN2O3+ 1 313.0983 0.06 + 327.0778 C17H12FN2O4+ 1 327.0776 0.63 + 327.1137 C18H16FN2O3+ 1 327.1139 -0.7 + 355.109 C19H16FN2O4+ 1 355.1089 0.29 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 148.0557 292296.3 14 + 176.0506 1592896.4 79 + 190.0536 447026.2 22 + 204.0456 1969736.8 97 + 253.0777 256904.9 12 + 260.0715 656711.5 32 + 281.1086 452975.6 22 + 285.1029 279599.8 13 + 286.0876 389077.7 19 + 287.0822 583652.5 28 + 297.1035 394785.4 19 + 299.0832 1913162.2 95 + 301.0984 387522.2 19 + 307.1078 1282378.5 63 + 313.0983 1603715.1 79 + 327.0778 705190.2 35 + 327.1137 6699164.5 332 + 355.109 20117166 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316703.txt b/Eawag/MSBNK-Eawag-EQ00316703.txt new file mode 100644 index 0000000000..7a28ce9eb2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316703.txt @@ -0,0 +1,174 @@ +ACCESSION: MSBNK-Eawag-EQ00316703 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-054k-1694000000-7cde5906eee6f105ba52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.4 + 55.0178 C3H3O+ 1 55.0178 -0.98 + 68.0495 C4H6N+ 1 68.0495 0.82 + 77.0388 C6H5+ 1 77.0386 3.07 + 79.0542 C6H7+ 1 79.0542 -0.09 + 81.0334 C5H5O+ 1 81.0335 -0.74 + 81.0699 C6H9+ 1 81.0699 0.29 + 95.0492 C6H7O+ 1 95.0491 0.15 + 107.0491 C7H7O+ 1 107.0491 0.03 + 108.0572 C7H8O+ 1 108.057 1.78 + 121.0448 C8H6F+ 1 121.0448 -0.03 + 128.0495 C9H6N+ 1 128.0495 0.02 + 134.06 C8H8NO+ 1 134.06 -0.27 + 135.0438 C8H7O2+ 1 135.0441 -2.01 + 148.0556 C9H7FN+ 1 148.0557 -0.4 + 149.0397 C9H6FO+ 1 149.0397 0.18 + 149.0637 C9H8FN+ 1 149.0635 1.37 + 150.0348 C8H5FNO+ 1 150.035 -1 + 162.035 C9H5FNO+ 1 162.035 0.33 + 166.0661 C9H9FNO+ 1 166.0663 -0.99 + 174.0555 C7H9FNO3+ 2 174.0561 -3.71 + 176.0506 C10H7FNO+ 1 176.0506 -0.1 + 177.0454 C9H6FN2O+ 2 177.0459 -2.4 + 177.0585 C10H8FNO+ 1 177.0584 0.34 + 189.0457 C10H6FN2O+ 2 189.0459 -1.09 + 190.0536 C10H7FN2O+ 1 190.0537 -0.34 + 191.061 C13H7N2+ 2 191.0604 3.51 + 204.0456 C11H7FNO2+ 1 204.0455 0.23 + 219.0568 C11H8FN2O2+ 1 219.0564 1.67 + 223.0664 C14H8FN2+ 1 223.0666 -0.96 + 223.0862 C14H11N2O+ 1 223.0866 -1.7 + 229.0774 C13H10FN2O+ 1 229.0772 1.09 + 230.0614 C13H9FNO2+ 1 230.0612 0.8 + 232.0403 C12H7FNO3+ 2 232.0404 -0.51 + 237.1018 C15H13N2O+ 1 237.1022 -1.72 + 239.0613 C14H8FN2O+ 2 239.0615 -0.76 + 253.0772 C15H10FN2O+ 2 253.0772 0.24 + 255.093 C15H12FN2O+ 1 255.0928 0.63 + 257.0721 C14H10FN2O2+ 2 257.0721 0.1 + 258.0561 C14H9FNO3+ 2 258.0561 0.2 + 258.0924 C15H13FNO2+ 2 258.0925 -0.43 + 259.0514 C13H8FN2O3+ 2 259.0513 0.05 + 260.0719 C14H11FNO3+ 2 260.0717 0.58 + 266.0842 C16H11FN2O+ 2 266.085 -2.84 + 267.0923 C16H12FN2O+ 2 267.0928 -1.95 + 269.0716 C15H10FN2O2+ 2 269.0721 -1.65 + 270.0552 C15H9FNO3+ 2 270.0561 -3.47 + 271.0522 C14H8FN2O3+ 1 271.0513 3.27 + 271.0876 C15H12FN2O2+ 2 271.0877 -0.48 + 274.0874 C15H13FNO3+ 2 274.0874 0.09 + 279.0764 C16H11N2O3+ 2 279.0764 -0.01 + 279.1124 C17H15N2O2+ 1 279.1128 -1.57 + 285.1042 C16H14FN2O2+ 1 285.1034 2.85 + 286.0874 C19H12NO2+ 2 286.0863 3.83 + 287.0826 C15H12FN2O3+ 2 287.0826 -0.09 + 297.1031 C17H14FN2O2+ 1 297.1034 -0.9 + 299.0827 C16H12FN2O3+ 2 299.0826 0.18 + 301.0981 C16H14FN2O3+ 2 301.0983 -0.8 + 307.1076 C18H15N2O3+ 2 307.1077 -0.33 + 313.0982 C17H14FN2O3+ 1 313.0983 -0.33 + 316.0857 C16H13FN2O4+ 2 316.0854 1.05 + 327.0769 C17H12FN2O4+ 1 327.0776 -2.07 + 327.1141 C18H16FN2O3+ 1 327.1139 0.33 + 355.1088 C19H16FN2O4+ 1 355.1089 -0.31 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 53.0387 132948 21 + 55.0178 174847.2 27 + 68.0495 76557.1 12 + 77.0388 116915.6 18 + 79.0542 1312424.5 208 + 81.0334 202078.4 32 + 81.0699 468135 74 + 95.0492 229378.9 36 + 107.0491 2799991.5 445 + 108.0572 124825.8 19 + 121.0448 644829.1 102 + 128.0495 97180.4 15 + 134.06 183096.4 29 + 135.0438 578873.3 92 + 148.0556 1599855.1 254 + 149.0397 1040120.6 165 + 149.0637 97582.2 15 + 150.0348 126531.4 20 + 162.035 91691 14 + 166.0661 147762.6 23 + 174.0555 68831.6 10 + 176.0506 3104378.8 493 + 177.0454 88723.4 14 + 177.0585 502143.5 79 + 189.0457 115196.5 18 + 190.0536 646368.4 102 + 191.061 261876.7 41 + 204.0456 1221723.8 194 + 219.0568 366987.6 58 + 223.0664 143816.2 22 + 223.0862 78970.1 12 + 229.0774 118201.9 18 + 230.0614 131006.9 20 + 232.0403 288479.2 45 + 237.1018 130488.4 20 + 239.0613 154303.5 24 + 253.0772 600156.1 95 + 255.093 84643 13 + 257.0721 484813.8 77 + 258.0561 115169.9 18 + 258.0924 381018.6 60 + 259.0514 711912.4 113 + 260.0719 785762.5 124 + 266.0842 207640.4 33 + 267.0923 236437.9 37 + 269.0716 236142.4 37 + 270.0552 72873.7 11 + 271.0522 183030 29 + 271.0876 465133.5 73 + 274.0874 273225.3 43 + 279.0764 985892 156 + 279.1124 223898.3 35 + 285.1042 573752.9 91 + 286.0874 320008.8 50 + 287.0826 1529914.1 243 + 297.1031 246309.3 39 + 299.0827 6283039 999 + 301.0981 354354 56 + 307.1076 563914.4 89 + 313.0982 1373850.5 218 + 316.0857 414370.2 65 + 327.0769 961337.9 152 + 327.1141 2728902.2 433 + 355.1088 1859096.4 295 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316704.txt b/Eawag/MSBNK-Eawag-EQ00316704.txt new file mode 100644 index 0000000000..f7e488f249 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316704.txt @@ -0,0 +1,244 @@ +ACCESSION: MSBNK-Eawag-EQ00316704 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-054k-3970000000-fef32e63ff01b4c8672d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.42 + 53.0386 C4H5+ 1 53.0386 -0.25 + 54.0338 C3H4N+ 1 54.0338 -0.83 + 55.0179 C3H3O+ 1 55.0178 0.68 + 67.0542 C5H7+ 1 67.0542 -0.88 + 68.0495 C4H6N+ 1 68.0495 0.26 + 77.0386 C6H5+ 1 77.0386 0.69 + 79.0542 C6H7+ 1 79.0542 -0.37 + 80.062 C6H8+ 1 80.0621 -0.19 + 81.0335 C5H5O+ 1 81.0335 0.2 + 81.0699 C6H9+ 1 81.0699 0.38 + 91.0542 C7H7+ 1 91.0542 -0.79 + 95.0492 C6H7O+ 1 95.0491 0.15 + 97.0648 C6H9O+ 1 97.0648 -0.24 + 104.0493 C7H6N+ 1 104.0495 -1.65 + 105.0336 C7H5O+ 1 105.0335 1.09 + 105.0447 C6H5N2+ 1 105.0447 -0.32 + 106.0288 C6H4NO+ 1 106.0287 0.3 + 107.0492 C7H7O+ 1 107.0491 0.11 + 108.0571 C7H8O+ 1 108.057 0.86 + 119.0491 C8H7O+ 1 119.0491 -0.09 + 121.0448 C8H6F+ 1 121.0448 0.1 + 122.04 C7H5FN+ 1 122.0401 -0.47 + 128.0494 C9H6N+ 1 128.0495 -0.82 + 129.0448 C8H5N2+ 1 129.0447 0.29 + 132.044 C8H6NO+ 1 132.0444 -2.73 + 134.04 C8H5FN+ 1 134.0401 -0.17 + 134.06 C8H8NO+ 1 134.06 -0.49 + 135.0443 C8H7O2+ 1 135.0441 1.49 + 138.0351 C7H5FNO+ 1 138.035 0.86 + 146.0402 C9H5FN+ 1 146.0401 0.7 + 146.06 C9H8NO+ 1 146.06 -0.54 + 148.0557 C9H7FN+ 1 148.0557 -0.3 + 149.0398 C9H6FO+ 1 149.0397 0.69 + 149.0507 C8H6FN2+ 1 149.051 -1.69 + 149.0628 C9H8FN+ 1 149.0635 -4.78 + 150.0349 C8H5FNO+ 1 150.035 -0.7 + 151.0306 C7H4FN2O+ 1 151.0302 2.68 + 152.0145 C7H3FNO2+ 1 152.0142 1.62 + 152.0508 C8H7FNO+ 1 152.0506 1.46 + 156.0442 C10H6NO+ 1 156.0444 -1.48 + 161.0509 C9H6FN2+ 1 161.051 -0.3 + 162.0347 C9H5FNO+ 1 162.035 -1.46 + 163.0301 C8H4FN2O+ 1 163.0302 -0.95 + 163.0665 C9H8FN2+ 1 163.0666 -0.91 + 165.0458 C8H6FN2O+ 1 165.0459 -0.26 + 166.0661 C9H9FNO+ 1 166.0663 -1.27 + 171.055 C10H7N2O+ 1 171.0553 -1.72 + 173.0503 C10H6FN2+ 1 173.051 -3.89 + 174.0562 C7H9FNO3+ 1 174.0561 0.41 + 175.0428 C10H6FNO+ 1 175.0428 0.31 + 176.0506 C10H7FNO+ 1 176.0506 0.07 + 177.0584 C10H8FNO+ 1 177.0584 0 + 178.0659 C13H8N+ 2 178.0651 4.12 + 179.0248 C8H4FN2O2+ 2 179.0251 -1.61 + 188.0503 C11H7FNO+ 2 188.0506 -1.69 + 189.0457 C10H6FN2O+ 1 189.0459 -0.84 + 190.0534 C10H7FN2O+ 2 190.0537 -1.54 + 191.0247 C9H4FN2O2+ 2 191.0251 -2.19 + 191.0612 C13H7N2+ 2 191.0604 4.07 + 192.0685 C13H8N2+ 2 192.0682 1.69 + 195.0918 C13H11N2+ 1 195.0917 0.79 + 196.0751 C13H10NO+ 1 196.0757 -2.82 + 199.0498 C11H7N2O2+ 1 199.0502 -2.2 + 200.0876 C13H11FN+ 1 200.087 2.8 + 203.0605 C14H7N2+ 1 203.0604 0.4 + 204.0455 C11H7FNO2+ 1 204.0455 -0.07 + 205.0403 C10H6FN2O2+ 2 205.0408 -2.41 + 205.0761 C14H9N2+ 1 205.076 0.22 + 212.0873 C14H11FN+ 1 212.087 1.32 + 215.0614 C12H8FN2O+ 2 215.0615 -0.56 + 219.0563 C11H8FN2O2+ 2 219.0564 -0.7 + 223.0661 C14H8FN2+ 1 223.0666 -2.12 + 230.0617 C13H9FNO2+ 1 230.0612 2.46 + 231.0565 C12H8FN2O2+ 1 231.0564 0.5 + 232.0404 C12H7FNO3+ 2 232.0404 -0.12 + 236.0738 C15H9FN2+ 1 236.0744 -2.86 + 237.0656 C14H9N2O2+ 1 237.0659 -1.24 + 239.0606 C14H8FN2O+ 2 239.0615 -3.75 + 243.056 C13H8FN2O2+ 2 243.0564 -1.83 + 243.093 C14H12FN2O+ 1 243.0928 0.71 + 253.0768 C15H10FN2O+ 2 253.0772 -1.33 + 255.0928 C15H12FN2O+ 2 255.0928 -0.15 + 258.056 C14H9FNO3+ 2 258.0561 -0.28 + 258.0927 C15H13FNO2+ 1 258.0925 0.76 + 259.0514 C13H8FN2O3+ 2 259.0513 0.05 + 266.0852 C16H11FN2O+ 1 266.085 0.72 + 267.0932 C16H12FN2O+ 1 267.0928 1.47 + 270.0558 C15H9FNO3+ 2 270.0561 -0.98 + 271.0513 C14H8FN2O3+ 2 271.0513 -0.11 + 271.0874 C15H12FN2O2+ 2 271.0877 -1.04 + 274.0876 C15H13FNO3+ 2 274.0874 0.65 + 279.0752 C16H11N2O3+ 1 279.0764 -4.5 + 285.0661 C18H9N2O2+ 2 285.0659 1 + 285.1044 C16H14FN2O2+ 1 285.1034 3.6 + 287.0827 C15H12FN2O3+ 2 287.0826 0.34 + 299.0828 C16H12FN2O3+ 2 299.0826 0.39 + 327.0768 C17H12FN2O4+ 1 327.0776 -2.35 + 327.1142 C18H16FN2O3+ 1 327.1139 0.7 +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 51.023 83796.8 24 + 53.0386 534280.8 156 + 54.0338 50584.9 14 + 55.0179 161291.2 47 + 67.0542 132134 38 + 68.0495 159228.9 46 + 77.0386 242792.4 71 + 79.0542 3064688.8 896 + 80.062 226381.7 66 + 81.0335 177364.9 51 + 81.0699 592376.2 173 + 91.0542 219001.5 64 + 95.0492 875025.1 255 + 97.0648 97694.9 28 + 104.0493 62796.4 18 + 105.0336 78126.2 22 + 105.0447 259493.6 75 + 106.0288 51730.2 15 + 107.0492 3365927.2 984 + 108.0571 188911.2 55 + 119.0491 62080.5 18 + 121.0448 1859418.2 543 + 122.04 72919.6 21 + 128.0494 360766.3 105 + 129.0448 145211.3 42 + 132.044 54743.1 16 + 134.04 169335.4 49 + 134.06 211537.8 61 + 135.0443 364855.8 106 + 138.0351 276470.5 80 + 146.0402 93918.3 27 + 146.06 147254.8 43 + 148.0557 2624379.5 767 + 149.0398 1059210.6 309 + 149.0507 106657.8 31 + 149.0628 217150.7 63 + 150.0349 221671.9 64 + 151.0306 70721.9 20 + 152.0145 149174.1 43 + 152.0508 40796.2 11 + 156.0442 150912.2 44 + 161.0509 43461 12 + 162.0347 117316.5 34 + 163.0301 67227.4 19 + 163.0665 52181 15 + 165.0458 41363.8 12 + 166.0661 193692.2 56 + 171.055 128355.8 37 + 173.0503 100534.5 29 + 174.0562 57648.3 16 + 175.0428 104506.1 30 + 176.0506 1932336.4 565 + 177.0584 452135.7 132 + 178.0659 62959.8 18 + 179.0248 157026.1 45 + 188.0503 115652.9 33 + 189.0457 244920.5 71 + 190.0534 450642.5 131 + 191.0247 56692.8 16 + 191.0612 297906.1 87 + 192.0685 47565.1 13 + 195.0918 99330.6 29 + 196.0751 65139.4 19 + 199.0498 111085.5 32 + 200.0876 51578.5 15 + 203.0605 210028.2 61 + 204.0455 428152.4 125 + 205.0403 182284 53 + 205.0761 60588.9 17 + 212.0873 303515.8 88 + 215.0614 137049.5 40 + 219.0563 615824.3 180 + 223.0661 174658.5 51 + 230.0617 221050.5 64 + 231.0565 114952.5 33 + 232.0404 439977.1 128 + 236.0738 92864.5 27 + 237.0656 114686.8 33 + 239.0606 348114.1 101 + 243.056 143760.3 42 + 243.093 145521 42 + 253.0768 514610.7 150 + 255.0928 51739.2 15 + 258.056 127230.4 37 + 258.0927 179232.5 52 + 259.0514 2071889.2 606 + 266.0852 186831.7 54 + 267.0932 81906 23 + 270.0558 246279.3 72 + 271.0513 482639.8 141 + 271.0874 498830.4 145 + 274.0876 268459 78 + 279.0752 732431.9 214 + 285.0661 1058314 309 + 285.1044 115168.6 33 + 287.0827 798273.5 233 + 299.0828 3415508.8 999 + 327.0768 197472.2 57 + 327.1142 294913.4 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316705.txt b/Eawag/MSBNK-Eawag-EQ00316705.txt new file mode 100644 index 0000000000..e47767d168 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316705.txt @@ -0,0 +1,292 @@ +ACCESSION: MSBNK-Eawag-EQ00316705 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056s-4930000000-e44b6f56dab21b079b6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.09 + 51.023 C4H3+ 1 51.0229 0.89 + 53.0386 C4H5+ 1 53.0386 0.18 + 54.0338 C3H4N+ 1 54.0338 -0.98 + 55.0178 C3H3O+ 1 55.0178 -0.5 + 67.0177 C4H3O+ 1 67.0178 -1.67 + 67.0415 C4H5N+ 1 67.0417 -1.87 + 67.0541 C5H7+ 1 67.0542 -1.22 + 68.0494 C4H6N+ 1 68.0495 -1.31 + 77.0386 C6H5+ 1 77.0386 0.79 + 78.0338 C5H4N+ 1 78.0338 -0.07 + 79.0542 C6H7+ 1 79.0542 -0.28 + 80.062 C6H8+ 1 80.0621 -0.66 + 81.0336 C5H5O+ 1 81.0335 1.8 + 81.0699 C6H9+ 1 81.0699 -0.28 + 83.0291 C5H4F+ 1 83.0292 -1.13 + 91.0542 C7H7+ 1 91.0542 0.13 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 101.0385 C8H5+ 1 101.0386 -1.12 + 104.0493 C7H6N+ 1 104.0495 -1.72 + 105.0335 C7H5O+ 1 105.0335 0.29 + 105.0448 C6H5N2+ 1 105.0447 0.41 + 107.0292 C7H4F+ 1 107.0292 0.51 + 107.0492 C7H7O+ 1 107.0491 0.39 + 108.0568 C7H8O+ 1 108.057 -1.54 + 110.0401 C6H5FN+ 1 110.0401 -0.02 + 118.065 C8H8N+ 1 118.0651 -0.76 + 119.0494 C8H7O+ 1 119.0491 2.41 + 121.0448 C8H6F+ 1 121.0448 0.23 + 122.0402 C7H5FN+ 1 122.0401 1.03 + 124.0192 C6H3FNO+ 1 124.0193 -0.94 + 128.0495 C9H6N+ 1 128.0495 0.37 + 129.0447 C8H5N2+ 1 129.0447 -0.53 + 132.0442 C8H6NO+ 1 132.0444 -1.81 + 133.0446 C9H6F+ 1 133.0448 -1.82 + 134.0238 C7H4NO2+ 1 134.0237 1.28 + 134.04 C8H5FN+ 1 134.0401 -0.06 + 134.0601 C8H8NO+ 1 134.06 0.64 + 135.0482 C8H6FN+ 1 135.0479 2.67 + 138.035 C7H5FNO+ 1 138.035 0.53 + 140.0497 C10H6N+ 1 140.0495 1.64 + 146.06 C9H8NO+ 1 146.06 -0.12 + 147.0477 C9H6FN+ 1 147.0479 -1.05 + 148.0557 C9H7FN+ 1 148.0557 -0.19 + 149.0401 C9H6FO+ 1 149.0397 2.63 + 149.0511 C8H6FN2+ 1 149.051 0.77 + 149.0632 C9H8FN+ 1 149.0635 -1.91 + 150.035 C8H5FNO+ 1 150.035 0.32 + 151.03 C7H4FN2O+ 1 151.0302 -1.16 + 151.0415 C11H5N+ 1 151.0417 -0.79 + 152.0146 C7H3FNO2+ 1 152.0142 2.72 + 152.0505 C8H7FNO+ 1 152.0506 -1.05 + 154.0649 C11H8N+ 1 154.0651 -1.3 + 155.0601 C10H7N2+ 1 155.0604 -1.84 + 156.0445 C10H6NO+ 1 156.0444 0.57 + 160.0553 C10H7FN+ 1 160.0557 -2.72 + 161.0511 C9H6FN2+ 1 161.051 1.22 + 161.0633 C10H8FN+ 1 161.0635 -1.64 + 162.0347 C9H5FNO+ 1 162.035 -1.93 + 163.03 C8H4FN2O+ 1 163.0302 -1.51 + 163.0429 C9H6FNO+ 1 163.0428 0.43 + 163.0664 C9H8FN2+ 1 163.0666 -1.1 + 164.0503 C9H7FNO+ 1 164.0506 -1.88 + 165.0454 C8H6FN2O+ 2 165.0459 -2.94 + 166.0656 C9H9FNO+ 2 166.0663 -4.12 + 167.0732 C12H9N+ 1 167.073 1.67 + 168.0803 C12H10N+ 1 168.0808 -2.68 + 171.055 C10H7N2O+ 1 171.0553 -1.72 + 173.0507 C10H6FN2+ 1 173.051 -1.6 + 174.0568 C7H9FNO3+ 1 174.0561 4.27 + 175.0429 C10H6FNO+ 1 175.0428 0.84 + 176.0506 C10H7FNO+ 1 176.0506 -0.28 + 177.0457 C9H6FN2O+ 1 177.0459 -0.85 + 177.0587 C10H8FNO+ 1 177.0584 1.55 + 179.0252 C8H4FN2O2+ 1 179.0251 0.6 + 180.0808 C13H10N+ 1 180.0808 0.21 + 182.0599 C12H8NO+ 1 182.06 -0.64 + 184.04 C11H6NO2+ 2 184.0393 3.68 + 185.0638 C12H8FN+ 1 185.0635 1.64 + 186.0716 C12H9FN+ 1 186.0714 1.48 + 187.0658 C11H8FN2+ 1 187.0666 -4.2 + 188.0505 C11H7FNO+ 1 188.0506 -0.72 + 189.0458 C10H6FN2O+ 1 189.0459 -0.2 + 190.0291 C13H4NO+ 2 190.0287 1.93 + 190.0525 C13H6N2+ 1 190.0525 -0.02 + 191.0249 C9H4FN2O2+ 2 191.0251 -1.31 + 191.0601 C13H7N2+ 1 191.0604 -1.52 + 192.0681 C13H8N2+ 1 192.0682 -0.46 + 193.0762 C13H9N2+ 1 193.076 0.83 + 195.0922 C13H11N2+ 2 195.0917 2.51 + 198.0713 C13H9FN+ 1 198.0714 -0.45 + 199.05 C11H7N2O2+ 1 199.0502 -1.2 + 201.0452 C11H6FN2O+ 2 201.0459 -3.13 + 201.0815 C12H10FN2+ 1 201.0823 -3.7 + 203.0608 C14H7N2+ 2 203.0604 2.2 + 204.0454 C11H7FNO2+ 1 204.0455 -0.44 + 205.0411 C10H6FN2O2+ 1 205.0408 1.31 + 205.076 C14H9N2+ 1 205.076 -0.23 + 209.0701 C13H9N2O+ 1 209.0709 -4.18 + 212.0875 C14H11FN+ 1 212.087 2.54 + 213.0454 C12H6FN2O+ 2 213.0459 -2.33 + 214.0668 C13H9FNO+ 1 214.0663 2.25 + 215.0612 C12H8FN2O+ 2 215.0615 -1.63 + 216.0464 C12H7FNO2+ 1 216.0455 4.15 + 219.0562 C11H8FN2O2+ 2 219.0564 -0.91 + 221.0706 C14H9N2O+ 1 221.0709 -1.55 + 223.0667 C14H8FN2+ 1 223.0666 0.47 + 230.0607 C13H9FNO2+ 2 230.0612 -2.19 + 231.0567 C12H8FN2O2+ 1 231.0564 1.35 + 232.0413 C12H7FNO3+ 1 232.0404 3.5 + 239.0615 C14H8FN2O+ 2 239.0615 -0.12 + 243.0561 C13H8FN2O2+ 2 243.0564 -1.45 + 243.0925 C14H12FN2O+ 2 243.0928 -1.42 + 251.0819 C15H11N2O2+ 2 251.0815 1.74 + 253.0769 C15H10FN2O+ 2 253.0772 -1.02 + 257.072 C14H10FN2O2+ 2 257.0721 -0.37 + 259.0511 C13H8FN2O3+ 2 259.0513 -0.89 + 270.0558 C15H9FNO3+ 2 270.0561 -0.98 + 273.0671 C14H10FN2O3+ 2 273.067 0.26 + 279.0751 C16H11N2O3+ 1 279.0764 -4.72 + 285.0661 C18H9N2O2+ 2 285.0659 1 + 287.082 C15H12FN2O3+ 2 287.0826 -2.21 + 299.0827 C16H12FN2O3+ 2 299.0826 0.18 +PK$NUM_PEAK: 123 +PK$PEAK: m/z int. rel.int. + 50.0152 64332.5 17 + 51.023 239245.2 66 + 53.0386 893760.9 247 + 54.0338 54327 15 + 55.0178 112450.7 31 + 67.0177 40551.5 11 + 67.0415 66684.6 18 + 67.0541 113497.8 31 + 68.0494 132320 36 + 77.0386 445788.8 123 + 78.0338 140390.6 38 + 79.0542 3607581.5 999 + 80.062 266927.6 73 + 81.0336 169331.9 46 + 81.0699 324038.6 89 + 83.0291 45304.5 12 + 91.0542 351948.1 97 + 95.0491 1892938.9 524 + 101.0385 71593.7 19 + 104.0493 103662.4 28 + 105.0335 112160.9 31 + 105.0448 579327.4 160 + 107.0292 139988.2 38 + 107.0492 2056378.5 569 + 108.0568 119488.4 33 + 110.0401 65269.2 18 + 118.065 47973.9 13 + 119.0494 206088.1 57 + 121.0448 1822413.5 504 + 122.0402 252131.8 69 + 124.0192 108640 30 + 128.0495 649372.2 179 + 129.0447 582785.9 161 + 132.0442 72231.3 20 + 133.0446 84787.5 23 + 134.0238 44846.5 12 + 134.04 367211.2 101 + 134.0601 86767.2 24 + 135.0482 301248.5 83 + 138.035 519630.9 143 + 140.0497 79830.6 22 + 146.06 183986.8 50 + 147.0477 74992.6 20 + 148.0557 2550751.2 706 + 149.0401 442584.7 122 + 149.0511 99432.2 27 + 149.0632 347432.8 96 + 150.035 348724.7 96 + 151.03 168103 46 + 151.0415 65820 18 + 152.0146 299862.3 83 + 152.0505 103799.5 28 + 154.0649 198352.6 54 + 155.0601 110102.8 30 + 156.0445 234191.6 64 + 160.0553 77120.4 21 + 161.0511 85410 23 + 161.0633 50858.9 14 + 162.0347 146794.8 40 + 163.03 168455.8 46 + 163.0429 86063.6 23 + 163.0664 127679.3 35 + 164.0503 216058.6 59 + 165.0454 57737.2 15 + 166.0656 219222.7 60 + 167.0732 180563.3 50 + 168.0803 83907.1 23 + 171.055 187115.3 51 + 173.0507 138490.9 38 + 174.0568 48237.9 13 + 175.0429 79407.6 21 + 176.0506 1008443 279 + 177.0457 209281 57 + 177.0587 201027.3 55 + 179.0252 408957.9 113 + 180.0808 56353.4 15 + 182.0599 42503.7 11 + 184.04 83244.5 23 + 185.0638 106085.2 29 + 186.0716 99161.2 27 + 187.0658 48682.2 13 + 188.0505 159127.7 44 + 189.0458 238995.1 66 + 190.0291 66829.3 18 + 190.0525 168607.7 46 + 191.0249 183260 50 + 191.0601 243913.9 67 + 192.0681 123084 34 + 193.0762 136140.2 37 + 195.0922 184489.9 51 + 198.0713 109871.2 30 + 199.05 102590.2 28 + 201.0452 110541.6 30 + 201.0815 80667.7 22 + 203.0608 204732.1 56 + 204.0454 254623.3 70 + 205.0411 177041.2 49 + 205.076 106491.2 29 + 209.0701 190117.1 52 + 212.0875 309641.6 85 + 213.0454 102956.5 28 + 214.0668 61962.1 17 + 215.0612 107578 29 + 216.0464 54251.2 15 + 219.0562 618453 171 + 221.0706 100135.2 27 + 223.0667 82351.5 22 + 230.0607 175685.2 48 + 231.0567 278840.3 77 + 232.0413 157066.5 43 + 239.0615 223961.8 62 + 243.0561 100147.9 27 + 243.0925 89561 24 + 251.0819 191245.5 52 + 253.0769 170254.8 47 + 257.072 239916.9 66 + 259.0511 1324813.8 366 + 270.0558 128026.3 35 + 273.0671 96000.9 26 + 279.0751 203654.4 56 + 285.0661 193259.8 53 + 287.082 321674.6 89 + 299.0827 588251.2 162 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316706.txt b/Eawag/MSBNK-Eawag-EQ00316706.txt new file mode 100644 index 0000000000..e02d3bd4cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316706.txt @@ -0,0 +1,276 @@ +ACCESSION: MSBNK-Eawag-EQ00316706 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004j-5910000000-021ff606c283679126f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.18 + 51.023 C4H3+ 1 51.0229 0.52 + 53.0386 C4H5+ 1 53.0386 0.1 + 54.0339 C3H4N+ 1 54.0338 0.58 + 55.0178 C3H3O+ 1 55.0178 -0.71 + 63.0231 C5H3+ 1 63.0229 3.28 + 65.0386 C5H5+ 1 65.0386 0.46 + 67.054 C5H7+ 1 67.0542 -2.81 + 68.0494 C4H6N+ 1 68.0495 -1.2 + 75.0229 C6H3+ 1 75.0229 0.23 + 77.0385 C6H5+ 1 77.0386 -0.99 + 78.0338 C5H4N+ 1 78.0338 -0.66 + 79.0542 C6H7+ 1 79.0542 -0.28 + 80.062 C6H8+ 1 80.0621 -0.85 + 81.0335 C5H5O+ 1 81.0335 0.49 + 81.07 C6H9+ 1 81.0699 1.6 + 83.0292 C5H4F+ 1 83.0292 0.15 + 91.0542 C7H7+ 1 91.0542 -0.2 + 95.0492 C6H7O+ 1 95.0491 0.23 + 96.0243 C5H3FN+ 1 96.0244 -1.24 + 96.0441 C5H6NO+ 1 96.0444 -3.43 + 101.0385 C8H5+ 1 101.0386 -0.29 + 103.0538 C8H7+ 1 103.0542 -4.26 + 104.0493 C7H6N+ 1 104.0495 -1.57 + 105.0333 C7H5O+ 1 105.0335 -1.52 + 105.0448 C6H5N2+ 1 105.0447 0.48 + 107.0292 C7H4F+ 1 107.0292 0.51 + 107.0491 C7H7O+ 1 107.0491 -0.11 + 108.0246 C6H3FN+ 1 108.0244 1.93 + 109.0448 C7H6F+ 1 109.0448 -0.31 + 110.0402 C6H5FN+ 1 110.0401 0.95 + 113.0393 C6H6FO+ 1 113.0397 -3.6 + 116.0494 C8H6N+ 1 116.0495 -0.86 + 117.0573 C8H7N+ 1 117.0573 0.23 + 118.0289 C7H4NO+ 1 118.0287 1.18 + 119.0492 C8H7O+ 1 119.0491 0.87 + 120.0368 C8H5F+ 1 120.037 -1.28 + 120.0446 C7H6NO+ 1 120.0444 1.69 + 121.0448 C8H6F+ 1 121.0448 0.23 + 122.0401 C7H5FN+ 1 122.0401 0.78 + 124.0193 C6H3FNO+ 1 124.0193 0.17 + 128.0494 C9H6N+ 1 128.0495 -0.22 + 129.0448 C8H5N2+ 1 129.0447 0.41 + 129.0553 C3H10FO4+ 1 129.0558 -3.42 + 132.0443 C8H6NO+ 1 132.0444 -0.65 + 134.0238 C7H4NO2+ 1 134.0237 1.28 + 134.04 C8H5FN+ 1 134.0401 -0.51 + 135.0479 C8H6FN+ 1 135.0479 -0.04 + 136.0194 C7H3FNO+ 1 136.0193 0.27 + 136.0553 C8H7FN+ 1 136.0557 -2.71 + 138.0351 C7H5FNO+ 1 138.035 0.86 + 140.0496 C10H6N+ 1 140.0495 0.88 + 142.053 C9H6N2+ 2 142.0525 3.4 + 144.0445 C9H6NO+ 1 144.0444 0.89 + 146.0405 C9H5FN+ 1 146.0401 2.89 + 147.0476 C9H6FN+ 1 147.0479 -1.57 + 148.0557 C9H7FN+ 1 148.0557 -0.3 + 149.051 C8H6FN2+ 1 149.051 0.16 + 150.035 C8H5FNO+ 1 150.035 0.32 + 151.0303 C7H4FN2O+ 1 151.0302 0.46 + 152.0144 C7H3FNO2+ 1 152.0142 1.11 + 153.0455 C7H6FN2O+ 1 153.0459 -2.1 + 154.0651 C11H8N+ 1 154.0651 -0.21 + 155.0607 C10H7N2+ 1 155.0604 1.8 + 156.0443 C10H6NO+ 1 156.0444 -0.31 + 160.0425 C9H5FN2+ 1 160.0431 -3.94 + 160.0555 C10H7FN+ 1 160.0557 -1.1 + 161.0507 C9H6FN2+ 1 161.051 -1.53 + 161.0631 C10H8FN+ 1 161.0635 -2.97 + 162.0349 C9H5FNO+ 1 162.035 -0.52 + 163.03 C8H4FN2O+ 1 163.0302 -1.42 + 163.0428 C9H6FNO+ 1 163.0428 0.06 + 163.0664 C9H8FN2+ 1 163.0666 -1.19 + 164.0498 C12H6N+ 2 164.0495 2.02 + 165.0456 C8H6FN2O+ 1 165.0459 -1.37 + 166.0657 C9H9FNO+ 2 166.0663 -3.47 + 167.0604 C11H7N2+ 1 167.0604 0.04 + 167.0728 C12H9N+ 1 167.073 -0.61 + 173.0505 C10H6FN2+ 1 173.051 -2.66 + 174.0349 C10H5FNO+ 1 174.035 -0.58 + 175.0428 C10H6FNO+ 1 175.0428 0.05 + 175.0665 C10H8FN2+ 1 175.0666 -0.76 + 176.0506 C10H7FNO+ 1 176.0506 -0.19 + 177.0454 C9H6FN2O+ 2 177.0459 -2.83 + 179.0248 C8H4FN2O2+ 2 179.0251 -1.7 + 179.06 C12H7N2+ 1 179.0604 -1.92 + 180.0808 C13H10N+ 1 180.0808 -0.13 + 181.0758 C12H9N2+ 1 181.076 -1.45 + 182.0602 C12H8NO+ 1 182.06 0.79 + 186.0716 C12H9FN+ 1 186.0714 1.57 + 187.066 C11H8FN2+ 1 187.0666 -3.06 + 189.0455 C10H6FN2O+ 2 189.0459 -1.97 + 190.0669 C11H9FNO+ 1 190.0663 3.34 + 191.0255 C9H4FN2O2+ 1 191.0251 1.73 + 193.0762 C13H9N2+ 1 193.076 0.83 + 195.0914 C13H11N2+ 1 195.0917 -1.4 + 198.071 C13H9FN+ 1 198.0714 -1.69 + 199.0499 C11H7N2O2+ 1 199.0502 -1.66 + 199.066 C12H8FN2+ 1 199.0666 -3.25 + 204.0456 C11H7FNO2+ 1 204.0455 0.53 + 205.0404 C10H6FN2O2+ 2 205.0408 -1.82 + 209.0702 C13H9N2O+ 1 209.0709 -3.67 + 212.0506 C13H7FNO+ 1 212.0506 -0.22 + 212.088 C14H11FN+ 1 212.087 4.85 + 213.0457 C12H6FN2O+ 2 213.0459 -0.61 + 214.0659 C13H9FNO+ 2 214.0663 -1.67 + 215.0612 C12H8FN2O+ 2 215.0615 -1.48 + 219.0559 C11H8FN2O2+ 2 219.0564 -2.37 + 229.0768 C13H10FN2O+ 2 229.0772 -1.77 + 231.0556 C12H8FN2O2+ 2 231.0564 -3.8 + 232.0401 C12H7FNO3+ 2 232.0404 -1.43 + 239.0617 C14H8FN2O+ 1 239.0615 0.71 + 253.0766 C15H10FN2O+ 2 253.0772 -2.41 + 257.0717 C14H10FN2O2+ 2 257.0721 -1.32 + 259.0514 C13H8FN2O3+ 2 259.0513 0.28 +PK$NUM_PEAK: 115 +PK$PEAK: m/z int. rel.int. + 50.0152 239396.9 62 + 51.023 592178.1 153 + 53.0386 1484834.5 385 + 54.0339 91075.8 23 + 55.0178 205941.4 53 + 63.0231 51255.3 13 + 65.0386 168059.6 43 + 67.054 136449.5 35 + 68.0494 123074.7 31 + 75.0229 452313.3 117 + 77.0385 649349.2 168 + 78.0338 216929.6 56 + 79.0542 3843612 999 + 80.062 400969.8 104 + 81.0335 159018.1 41 + 81.07 232807.9 60 + 83.0292 227196.1 59 + 91.0542 597658.7 155 + 95.0492 3133637.2 814 + 96.0243 116907.5 30 + 96.0441 76700.8 19 + 101.0385 282842.2 73 + 103.0538 49001.9 12 + 104.0493 170736.5 44 + 105.0333 157823.2 41 + 105.0448 935833.1 243 + 107.0292 554759.1 144 + 107.0491 1210848.4 314 + 108.0246 55993.1 14 + 109.0448 124564.4 32 + 110.0402 99808.2 25 + 113.0393 86027.6 22 + 116.0494 167161.1 43 + 117.0573 126280.3 32 + 118.0289 68228.5 17 + 119.0492 544734.4 141 + 120.0368 128353.4 33 + 120.0446 67262.9 17 + 121.0448 1473514.4 382 + 122.0401 426672.8 110 + 124.0193 446293.6 115 + 128.0494 758230.5 197 + 129.0448 1073872.6 279 + 129.0553 55748 14 + 132.0443 72419.8 18 + 134.0238 70792 18 + 134.04 523016.6 135 + 135.0479 423699.8 110 + 136.0194 71553.6 18 + 136.0553 82795.4 21 + 138.0351 532135.1 138 + 140.0496 212263.2 55 + 142.053 46145.1 11 + 144.0445 73084.1 18 + 146.0405 231177.5 60 + 147.0476 161017.7 41 + 148.0557 1996322.5 518 + 149.051 134882.2 35 + 150.035 356848.6 92 + 151.0303 211039.3 54 + 152.0144 508773.3 132 + 153.0455 89238 23 + 154.0651 303953.7 79 + 155.0607 178801.6 46 + 156.0443 254030.9 66 + 160.0425 127223.6 33 + 160.0555 93811.9 24 + 161.0507 70943.5 18 + 161.0631 61351.4 15 + 162.0349 156030.2 40 + 163.03 285558.3 74 + 163.0428 100443.5 26 + 163.0664 85599 22 + 164.0498 260642.8 67 + 165.0456 120828.6 31 + 166.0657 244913.4 63 + 167.0604 54842.5 14 + 167.0728 274253.5 71 + 173.0505 186187.1 48 + 174.0349 94625.6 24 + 175.0428 88607 23 + 175.0665 72606.4 18 + 176.0506 482347 125 + 177.0454 268486.8 69 + 179.0248 661819.4 172 + 179.06 97293.9 25 + 180.0808 103855.7 26 + 181.0758 116785.3 30 + 182.0602 101380.6 26 + 186.0716 114275.8 29 + 187.066 77820.4 20 + 189.0455 283305 73 + 190.0669 59787.5 15 + 191.0255 241521.2 62 + 193.0762 147578.4 38 + 195.0914 88305.3 22 + 198.071 94831.4 24 + 199.0499 109383.4 28 + 199.066 47317.1 12 + 204.0456 103571.9 26 + 205.0404 219557 57 + 209.0702 109999.4 28 + 212.0506 131322.8 34 + 212.088 229618.1 59 + 213.0457 127147.3 33 + 214.0659 77029.6 20 + 215.0612 97698.6 25 + 219.0559 388480.9 100 + 229.0768 111178.1 28 + 231.0556 218034.2 56 + 232.0401 75381.7 19 + 239.0617 215187.1 55 + 253.0766 84403.6 21 + 257.0717 55015.9 14 + 259.0514 670592.6 174 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316707.txt b/Eawag/MSBNK-Eawag-EQ00316707.txt new file mode 100644 index 0000000000..0d1fd16167 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316707.txt @@ -0,0 +1,260 @@ +ACCESSION: MSBNK-Eawag-EQ00316707 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004j-8900000000-301d270d183afcd50e7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.72 + 51.023 C4H3+ 1 51.0229 0.67 + 52.0308 C4H4+ 1 52.0308 0.26 + 53.0022 C3HO+ 1 53.0022 0.19 + 53.0386 C4H5+ 1 53.0386 0.39 + 55.0179 C3H3O+ 1 55.0178 1.23 + 57.0136 C3H2F+ 1 57.0135 1 + 63.0229 C5H3+ 1 63.0229 -0.42 + 65.0386 C5H5+ 1 65.0386 1.04 + 67.0543 C5H7+ 1 67.0542 0.71 + 68.0496 C4H6N+ 1 68.0495 1.38 + 70.0213 C4H3F+ 1 70.0213 -0.42 + 74.015 C6H2+ 1 74.0151 -1.44 + 75.0229 C6H3+ 1 75.0229 -0.08 + 76.0181 C5H2N+ 1 76.0182 -0.39 + 77.0385 C6H5+ 1 77.0386 -0.6 + 78.034 C5H4N+ 1 78.0338 2.57 + 78.0464 C6H6+ 1 78.0464 -0.01 + 79.0542 C6H7+ 1 79.0542 -0.18 + 80.062 C6H8+ 1 80.0621 -0.57 + 81.0136 C5H2F+ 1 81.0135 0.83 + 81.0335 C5H5O+ 1 81.0335 0.39 + 83.0292 C5H4F+ 1 83.0292 0.7 + 87.0227 C7H3+ 1 87.0229 -2.36 + 88.0183 C6H2N+ 1 88.0182 1.8 + 89.0386 C7H5+ 1 89.0386 0.07 + 91.0542 C7H7+ 1 91.0542 -0.45 + 95.0492 C6H7O+ 1 95.0491 0.31 + 96.0244 C5H3FN+ 1 96.0244 -0.04 + 100.018 C7H2N+ 1 100.0182 -1.46 + 101.0386 C8H5+ 1 101.0386 0.31 + 102.0338 C7H4N+ 1 102.0338 -0.66 + 102.0466 C8H6+ 1 102.0464 1.63 + 104.0495 C7H6N+ 1 104.0495 -0.18 + 105.0448 C6H5N2+ 1 105.0447 0.26 + 106.0289 C6H4NO+ 1 106.0287 1.09 + 107.0291 C7H4F+ 1 107.0292 -0.2 + 107.0492 C7H7O+ 1 107.0491 0.11 + 108.0243 C6H3FN+ 1 108.0244 -0.55 + 109.0448 C7H6F+ 1 109.0448 0.11 + 110.0402 C6H5FN+ 1 110.0401 1.44 + 113.0392 C6H6FO+ 1 113.0397 -4.68 + 114.0345 C5H5FNO+ 1 114.035 -3.9 + 115.0417 C8H5N+ 1 115.0417 0.14 + 115.0543 C9H7+ 1 115.0542 0.65 + 117.057 C8H7N+ 1 117.0573 -2.77 + 119.0493 C8H7O+ 1 119.0491 1.32 + 120.037 C8H5F+ 1 120.037 0.38 + 121.0449 C8H6F+ 1 121.0448 1.17 + 122.0401 C7H5FN+ 1 122.0401 0.09 + 123.0353 C6H4FN2+ 1 123.0353 -0.03 + 124.0193 C6H3FNO+ 1 124.0193 0.23 + 126.0349 C6H5FNO+ 1 126.035 -0.92 + 127.0418 C9H5N+ 1 127.0417 0.83 + 127.0543 C10H7+ 1 127.0542 0.39 + 128.0496 C9H6N+ 1 128.0495 0.73 + 129.0447 C8H5N2+ 1 129.0447 -0.06 + 130.0652 C9H8N+ 1 130.0651 0.76 + 132.0248 C8H3FN+ 1 132.0244 3.14 + 133.0448 C9H6F+ 1 133.0448 0.02 + 134.04 C8H5FN+ 1 134.0401 -0.06 + 135.0479 C8H6FN+ 1 135.0479 0.41 + 136.0197 C7H3FNO+ 1 136.0193 3.07 + 137.0273 C7H4FNO+ 1 137.0271 1.07 + 138.0348 C7H5FNO+ 1 138.035 -1.35 + 139.0544 C11H7+ 1 139.0542 1.28 + 140.0497 C10H6N+ 1 140.0495 1.31 + 141.045 C9H5N2+ 1 141.0447 2.1 + 143.0606 C9H7N2+ 1 143.0604 1.26 + 145.0649 C10H9O+ 1 145.0648 0.99 + 147.0483 C9H6FN+ 1 147.0479 2.69 + 148.0558 C9H7FN+ 1 148.0557 0.94 + 150.035 C8H5FNO+ 1 150.035 0.42 + 150.0462 C12H6+ 1 150.0464 -1.34 + 151.0301 C7H4FN2O+ 1 151.0302 -0.96 + 151.0419 C11H5N+ 1 151.0417 1.34 + 152.0144 C7H3FNO2+ 1 152.0142 1.01 + 152.0503 C8H7FNO+ 1 152.0506 -1.85 + 152.0618 C12H8+ 1 152.0621 -1.98 + 153.0454 C7H6FN2O+ 2 153.0459 -2.8 + 153.0569 C11H7N+ 1 153.0573 -2.43 + 154.0654 C11H8N+ 1 154.0651 1.57 + 155.0604 C10H7N2+ 1 155.0604 0.12 + 158.0396 C10H5FN+ 1 158.0401 -2.98 + 162.0351 C9H5FNO+ 1 162.035 0.89 + 163.0302 C8H4FN2O+ 1 163.0302 0.17 + 163.0423 C9H6FNO+ 2 163.0428 -3.12 + 164.05 C12H6N+ 2 164.0495 3.23 + 165.0458 C8H6FN2O+ 1 165.0459 -0.63 + 165.07 C13H9+ 1 165.0699 0.71 + 166.0656 C9H9FNO+ 2 166.0663 -4.3 + 172.0557 C11H7FN+ 1 172.0557 -0.04 + 173.0514 C10H6FN2+ 1 173.051 2.72 + 176.0507 C10H7FNO+ 1 176.0506 0.68 + 177.0454 C9H6FN2O+ 2 177.0459 -2.57 + 177.0584 C10H8FNO+ 1 177.0584 -0.52 + 179.0249 C8H4FN2O2+ 1 179.0251 -1.36 + 179.0597 C12H7N2+ 1 179.0604 -3.54 + 180.0811 C13H10N+ 2 180.0808 1.9 + 184.056 C12H7FN+ 1 184.0557 1.8 + 185.0639 C12H8FN+ 1 185.0635 2.13 + 188.0502 C11H7FNO+ 2 188.0506 -2.34 + 189.0459 C10H6FN2O+ 1 189.0459 -0.04 + 190.0658 C11H9FNO+ 2 190.0663 -2.44 + 192.068 C13H8N2+ 1 192.0682 -1.02 + 193.0766 C13H9N2+ 2 193.076 2.96 + 203.0603 C14H7N2+ 1 203.0604 -0.5 +PK$NUM_PEAK: 107 +PK$PEAK: m/z int. rel.int. + 50.0151 603220.6 170 + 51.023 1275699.6 359 + 52.0308 37564.5 10 + 53.0022 132580.3 37 + 53.0386 1468076.4 414 + 55.0179 105521.6 29 + 57.0136 392487.8 110 + 63.0229 286366.2 80 + 65.0386 388888.9 109 + 67.0543 131350.2 37 + 68.0496 73996.7 20 + 70.0213 78131.3 22 + 74.015 161186.3 45 + 75.0229 1833304.2 517 + 76.0181 456612.6 128 + 77.0385 896527.6 252 + 78.034 157823.8 44 + 78.0464 62675.9 17 + 79.0542 2759689.5 778 + 80.062 138495.2 39 + 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138.0348 162735.4 45 + 139.0544 147447.4 41 + 140.0497 256374.4 72 + 141.045 55903.7 15 + 143.0606 73110 20 + 145.0649 62665.7 17 + 147.0483 140774.8 39 + 148.0558 671931.7 189 + 150.035 191512.8 54 + 150.0462 59128.4 16 + 151.0301 155459.9 43 + 151.0419 67477 19 + 152.0144 439084.8 123 + 152.0503 137747.6 38 + 152.0618 95531.6 26 + 153.0454 74618.4 21 + 153.0569 100212.2 28 + 154.0654 207583.7 58 + 155.0604 211961.8 59 + 158.0396 160049.5 45 + 162.0351 75224.9 21 + 163.0302 264931.5 74 + 163.0423 61033.2 17 + 164.05 214846.6 60 + 165.0458 70692.4 19 + 165.07 58152.7 16 + 166.0656 171005 48 + 172.0557 181844.2 51 + 173.0514 106030.5 29 + 176.0507 113842 32 + 177.0454 98364.8 27 + 177.0584 76542 21 + 179.0249 385013.2 108 + 179.0597 106493.3 30 + 180.0811 74638.9 21 + 184.056 126832 35 + 185.0639 122226.5 34 + 188.0502 87878.6 24 + 189.0459 74288.2 20 + 190.0658 74255.7 20 + 192.068 99417.3 28 + 193.0766 97167.5 27 + 203.0603 62458.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316708.txt b/Eawag/MSBNK-Eawag-EQ00316708.txt new file mode 100644 index 0000000000..0a5f448f7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316708.txt @@ -0,0 +1,228 @@ +ACCESSION: MSBNK-Eawag-EQ00316708 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9400000000-da728d1c2ece5bdf2e99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.57 + 51.023 C4H3+ 1 51.0229 0.59 + 52.0181 C3H2N+ 1 52.0182 -1.81 + 52.0307 C4H4+ 1 52.0308 -1.71 + 53.0386 C4H5+ 1 53.0386 0.46 + 57.0135 C3H2F+ 1 57.0135 0.47 + 62.015 C5H2+ 1 62.0151 -1.61 + 63.0229 C5H3+ 1 63.0229 -0.36 + 65.0021 C4HO+ 1 65.0022 -1.18 + 65.0386 C5H5+ 1 65.0386 0.22 + 66.0339 C4H4N+ 1 66.0338 0.69 + 66.0463 C5H6+ 1 66.0464 -1.78 + 67.0542 C5H7+ 1 67.0542 -0.54 + 69.0134 C4H2F+ 1 69.0135 -1.4 + 70.0213 C4H3F+ 1 70.0213 -0.75 + 71.0291 C4H4F+ 1 71.0292 -0.55 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 0.03 + 76.0182 C5H2N+ 1 76.0182 -0.29 + 77.0022 C5HO+ 1 77.0022 0.7 + 77.0385 C6H5+ 1 77.0386 -0.6 + 78.0339 C5H4N+ 1 78.0338 1.59 + 78.0464 C6H6+ 1 78.0464 0.58 + 79.0178 C5H3O+ 1 79.0178 -0.08 + 79.0542 C6H7+ 1 79.0542 -0.28 + 81.0136 C5H2F+ 1 81.0135 1.02 + 82.0086 C4HFN+ 1 82.0088 -1.9 + 82.0213 C5H3F+ 1 82.0213 -0.73 + 83.0291 C5H4F+ 1 83.0292 -0.31 + 87.0228 C7H3+ 1 87.0229 -1.04 + 88.0183 C6H2N+ 1 88.0182 1.37 + 89.0386 C7H5+ 1 89.0386 0.5 + 91.0543 C7H7+ 1 91.0542 0.8 + 93.0135 C6H2F+ 1 93.0135 -0.55 + 94.021 C6H3F+ 1 94.0213 -3.58 + 95.0492 C6H7O+ 1 95.0491 0.31 + 96.0243 C5H3FN+ 1 96.0244 -0.76 + 96.0369 C6H5F+ 1 96.037 -0.71 + 97.0082 C5H2FO+ 1 97.0084 -1.83 + 98.015 C8H2+ 1 98.0151 -0.92 + 98.0402 C5H5FN+ 1 98.0401 2 + 100.0182 C7H2N+ 1 100.0182 0.29 + 101.0386 C8H5+ 1 101.0386 0.69 + 102.0338 C7H4N+ 1 102.0338 -0.66 + 104.0496 C7H6N+ 1 104.0495 0.77 + 105.0448 C6H5N2+ 1 105.0447 1.06 + 107.0292 C7H4F+ 1 107.0292 0.51 + 108.0245 C6H3FN+ 1 108.0244 0.87 + 109.0325 C6H4FN+ 1 109.0322 2.59 + 113.0389 C9H5+ 1 113.0386 3 + 114.0345 C5H5FNO+ 1 114.035 -4.44 + 115.0415 C8H5N+ 1 115.0417 -1.12 + 116.0492 C8H6N+ 1 116.0495 -1.98 + 119.0492 C8H7O+ 1 119.0491 0.29 + 120.0367 C8H5F+ 1 120.037 -2.1 + 120.0445 C7H6NO+ 1 120.0444 0.93 + 121.0446 C8H6F+ 1 121.0448 -1.73 + 122.0402 C7H5FN+ 1 122.0401 0.97 + 123.0351 C6H4FN2+ 1 123.0353 -1.27 + 124.0194 C6H3FNO+ 1 124.0193 0.29 + 125.0386 C10H5+ 1 125.0386 0.1 + 126.0347 C6H5FNO+ 1 126.035 -2.19 + 127.0416 C9H5N+ 1 127.0417 -0.07 + 127.0541 C10H7+ 1 127.0542 -1.05 + 128.0494 C9H6N+ 1 128.0495 -0.46 + 128.0619 C10H8+ 1 128.0621 -1.32 + 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a/Eawag/MSBNK-Eawag-EQ00316709.txt b/Eawag/MSBNK-Eawag-EQ00316709.txt new file mode 100644 index 0000000000..27833a12f6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316709.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Eawag-EQ00316709 +RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3167 +CH$NAME: Flumioxazin +CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H15FN2O4 +CH$EXACT_MASS: 354.1015852 +CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 +CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +CH$LINK: CAS 103361-09-7 +CH$LINK: CHEBI 8939 +CH$LINK: KEGG C11035 +CH$LINK: PUBCHEM CID:92425 +CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83443 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min +MS$FOCUSED_ION: BASE_PEAK 355.1091 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9100000000-40de7baddd9664d57fed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.0229 C4H3+ 1 51.0229 0.22 + 52.0182 C3H2N+ 1 52.0182 0.32 + 53.0022 C3HO+ 1 53.0022 0.69 + 53.0386 C4H5+ 1 53.0386 0.32 + 57.0135 C3H2F+ 1 57.0135 0 + 61.0073 C5H+ 1 61.0073 -0.39 + 62.0151 C5H2+ 1 62.0151 -0.69 + 63.0229 C5H3+ 1 63.0229 0.13 + 64.0181 C4H2N+ 1 64.0182 -1.11 + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0339 C4H4N+ 1 66.0338 1.15 + 67.0541 C5H7+ 1 67.0542 -1.79 + 68.0056 C4HF+ 1 68.0057 -1.72 + 69.0135 C4H2F+ 1 69.0135 -0.3 + 70.0214 C4H3F+ 1 70.0213 0.89 + 74.0151 C6H2+ 1 74.0151 -0.51 + 75.0229 C6H3+ 1 75.0229 -0.28 + 76.0181 C5H2N+ 1 76.0182 -0.59 + 77.0385 C6H5+ 1 77.0386 -0.4 + 78.0338 C5H4N+ 1 78.0338 -0.46 + 79.0542 C6H7+ 1 79.0542 -0.76 + 81.0135 C5H2F+ 1 81.0135 0.27 + 81.0336 C5H5O+ 1 81.0335 1.9 + 82.0087 C4HFN+ 1 82.0088 -1.16 + 82.0212 C5H3F+ 1 82.0213 -1.29 + 83.0292 C5H4F+ 1 83.0292 0.06 + 87.023 C7H3+ 1 87.0229 1.24 + 89.0386 C7H5+ 1 89.0386 -0.1 + 90.0466 C7H6+ 1 90.0464 2.56 + 94.0213 C6H3F+ 1 94.0213 -0.41 + 95.0492 C6H7O+ 1 95.0491 0.23 + 96.0243 C5H3FN+ 1 96.0244 -0.6 + 96.0372 C6H5F+ 1 96.037 2.71 + 98.0151 C8H2+ 1 98.0151 0.33 + 99.0229 C8H3+ 1 99.0229 -0.71 + 100.0182 C7H2N+ 1 100.0182 -0.09 + 100.0308 C8H4+ 1 100.0308 0.26 + 102.0463 C8H6+ 1 102.0464 -0.76 + 105.0448 C6H5N2+ 1 105.0447 0.48 + 106.0214 C7H3F+ 1 106.0213 0.68 + 107.0292 C7H4F+ 1 107.0292 0.15 + 108.0367 C7H5F+ 1 108.037 -2.83 + 113.039 C9H5+ 1 113.0386 3.54 + 114.0343 C8H4N+ 1 114.0338 3.78 + 115.054 C9H7+ 1 115.0542 -2.2 + 119.0495 C8H7O+ 1 119.0491 3.05 + 120.037 C8H5F+ 1 120.037 -0.13 + 124.019 C6H3FNO+ 1 124.0193 -2.54 + 129.0444 C8H5N2+ 1 129.0447 -2.66 + 131.0289 C9H4F+ 1 131.0292 -2.12 + 132.0243 C8H3FN+ 1 132.0244 -0.44 + 133.0449 C9H6F+ 1 133.0448 0.59 + 139.0542 C11H7+ 1 139.0542 -0.37 + 140.0493 C10H6N+ 1 140.0495 -0.98 + 150.0469 C12H6+ 2 150.0464 3.44 + 188.0501 C11H7FNO+ 2 188.0506 -2.83 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 50.0151 1636452.5 558 + 51.0229 2926112.2 999 + 52.0182 256018.5 87 + 53.0022 267803.3 91 + 53.0386 868207.8 296 + 57.0135 1311082 447 + 61.0073 194555.6 66 + 62.0151 302854.6 103 + 63.0229 770923.1 263 + 64.0181 96897.8 33 + 65.0386 298023.8 101 + 66.0339 44438.9 15 + 67.0541 50072.7 17 + 68.0056 126815.1 43 + 69.0135 221798.2 75 + 70.0214 294344.5 100 + 74.0151 1133213.5 386 + 75.0229 2778809.5 948 + 76.0181 1785725.4 609 + 77.0385 632731.9 216 + 78.0338 113035.7 38 + 79.0542 874142 298 + 81.0135 909490.3 310 + 81.0336 70104.6 23 + 82.0087 130739.1 44 + 82.0212 75811.3 25 + 83.0292 405353.6 138 + 87.023 241484.1 82 + 89.0386 424456.7 144 + 90.0466 52022.3 17 + 94.0213 165415.2 56 + 95.0492 1858382.8 634 + 96.0243 316869.6 108 + 96.0372 49860.1 17 + 98.0151 245237.5 83 + 99.0229 324354.6 110 + 100.0182 351970.4 120 + 100.0308 51898.2 17 + 102.0463 85490.3 29 + 105.0448 577426.2 197 + 106.0214 75521.6 25 + 107.0292 926763.8 316 + 108.0367 70312.2 24 + 113.039 262840.3 89 + 114.0343 249894.6 85 + 115.054 161272.8 55 + 119.0495 74060.9 25 + 120.037 106992.8 36 + 124.019 205361.8 70 + 129.0444 165601.5 56 + 131.0289 71766.3 24 + 132.0243 62123.4 21 + 133.0449 116821.8 39 + 139.0542 133473 45 + 140.0493 135877.8 46 + 150.0469 129260.9 44 + 188.0501 37731.2 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316901.txt b/Eawag/MSBNK-Eawag-EQ00316901.txt new file mode 100644 index 0000000000..412803fc6b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316901.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00316901 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-c236677163ffe4b76703 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 327.0297 C14H13Cl2N2O3+ 1 327.0298 -0.31 + 359.0557 C15H17Cl2N2O4+ 1 359.056 -0.67 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 327.0297 110849728 999 + 359.0557 1991818.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316902.txt b/Eawag/MSBNK-Eawag-EQ00316902.txt new file mode 100644 index 0000000000..1c2b825922 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316902.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00316902 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0019000000-b339c780b3cc4f4e8ee2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.9715 C6H4Cl2N+ 2 159.9715 -0.49 + 172.967 C6H3Cl2N2+ 2 172.9668 1.26 + 252.9924 C14H4ClNO2+ 2 252.9925 -0.34 + 271.0035 C11H9Cl2N2O2+ 2 271.0036 -0.12 + 298.9985 C12H9Cl2N2O3+ 2 298.9985 0.2 + 327.0296 C14H13Cl2N2O3+ 1 327.0298 -0.4 + 359.0555 C15H17Cl2N2O4+ 1 359.056 -1.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 159.9715 6093343.5 65 + 172.967 1145271 12 + 252.9924 1168847.2 12 + 271.0035 2531811.2 27 + 298.9985 9162521 98 + 327.0296 92553120 999 + 359.0555 1336754.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316903.txt b/Eawag/MSBNK-Eawag-EQ00316903.txt new file mode 100644 index 0000000000..aec630f181 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316903.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00316903 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aba-0941000000-d99ad6e3a58042757b89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.984 C4H2Cl+ 1 84.984 0.48 + 126.9945 C6H4ClO+ 2 126.9945 -0.51 + 128.0023 C6H5ClO+ 2 128.0023 -0.24 + 132.9605 C5H3Cl2+ 1 132.9606 -0.63 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.11 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.56 + 172.9668 C6H3Cl2N2+ 2 172.9668 -0.15 + 173.9872 C7H6Cl2N+ 2 173.9872 0.37 + 185.9871 C8H6Cl2N+ 2 185.9872 -0.46 + 224.9976 C13H4ClNO+ 3 224.9976 -0.01 + 252.9926 C14H4ClNO2+ 2 252.9925 0.44 + 271.0034 C11H9Cl2N2O2+ 2 271.0036 -0.46 + 298.9985 C12H9Cl2N2O3+ 2 298.9985 0.1 + 327.0297 C14H13Cl2N2O3+ 1 327.0298 -0.22 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 84.984 547972.7 14 + 126.9945 672307.8 18 + 128.0023 899612.9 24 + 132.9605 2835742 77 + 159.9715 36769004 999 + 160.9793 1483883.5 40 + 172.9668 12685144 344 + 173.9872 835688.2 22 + 185.9871 13019465 353 + 224.9976 812315.1 22 + 252.9926 2189999 59 + 271.0034 11829642 321 + 298.9985 18846450 512 + 327.0297 14960479 406 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316904.txt b/Eawag/MSBNK-Eawag-EQ00316904.txt new file mode 100644 index 0000000000..f3d68cdd30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316904.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00316904 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0abi-0900000000-b0d411de60d38c732a43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.984 C4H2Cl+ 1 84.984 1.02 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 108.9839 C6H2Cl+ 1 108.984 -0.32 + 120.9606 C4H3Cl2+ 1 120.9606 -0.05 + 123.995 C6H3ClN+ 1 123.9949 1.07 + 125.0025 C6H4ClN+ 2 125.0027 -1.1 + 126.9945 C6H4ClO+ 2 126.9945 0.03 + 128.0024 C6H5ClO+ 2 128.0023 0.23 + 132.9606 C5H3Cl2+ 1 132.9606 -0.4 + 142.0056 C6H5ClNO+ 3 142.0054 1.02 + 144.9607 C6H3Cl2+ 1 144.9606 0.8 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.3 + 160.9794 C6H5Cl2N+ 2 160.9794 0.29 + 162.9711 C6H5Cl2O+ 1 162.9712 -0.58 + 165.0338 C9H8ClN+ 2 165.034 -0.98 + 172.9668 C6H3Cl2N2+ 2 172.9668 -0.15 + 183.9715 C8H4Cl2N+ 2 183.9715 0.08 + 185.9871 C8H6Cl2N+ 2 185.9872 -0.46 + 189.0213 C10H6ClN2+ 2 189.0214 -0.49 + 190.0292 C10H7ClN2+ 2 190.0292 -0.31 + 224.9978 C13H4ClNO+ 3 224.9976 0.94 + 271.0034 C11H9Cl2N2O2+ 2 271.0036 -0.46 + 298.9989 C12H9Cl2N2O3+ 2 298.9985 1.43 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 84.984 1290517.4 37 + 98.9996 901919.9 26 + 108.9839 919378.2 26 + 120.9606 563868.9 16 + 123.995 986088.9 28 + 125.0025 582765.9 16 + 126.9945 1754677.9 50 + 128.0024 1963159.2 57 + 132.9606 16226421 471 + 142.0056 395814.3 11 + 144.9607 881044.8 25 + 159.9715 34388300 999 + 160.9794 1680090.5 48 + 162.9711 1794689.6 52 + 165.0338 877370.9 25 + 172.9668 17305166 502 + 183.9715 359030.9 10 + 185.9871 18439692 535 + 189.0213 1164800.5 33 + 190.0292 2673136.2 77 + 224.9978 758226.2 22 + 271.0034 7469130 216 + 298.9989 2590119.2 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316905.txt b/Eawag/MSBNK-Eawag-EQ00316905.txt new file mode 100644 index 0000000000..163c89dabb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316905.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ00316905 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0540-0900000000-e54b38ceb453520730d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0151 C6H2+ 1 74.0151 0.52 + 84.9839 C4H2Cl+ 1 84.984 -0.51 + 86.9632 C3ClO+ 1 86.9632 0.01 + 98.9996 C5H4Cl+ 1 98.9996 -0.49 + 108.984 C6H2Cl+ 1 108.984 0.66 + 120.9608 C4H3Cl2+ 1 120.9606 1.59 + 123.9948 C6H3ClN+ 2 123.9949 -0.71 + 125.0027 C6H4ClN+ 2 125.0027 -0.12 + 126.9947 C6H4ClO+ 2 126.9945 1.05 + 128.0023 C6H5ClO+ 2 128.0023 -0.48 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 + 142.0055 C6H5ClNO+ 3 142.0054 0.8 + 144.9606 C6H3Cl2+ 1 144.9606 -0.35 + 151.0186 C8H6ClN+ 1 151.0183 1.79 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.2 + 160.9792 C6H5Cl2N+ 2 160.9794 -0.94 + 162.9711 C6H5Cl2O+ 1 162.9712 -0.3 + 163.0184 C9H6ClN+ 2 163.0183 0.28 + 164.0263 C9H7ClN+ 2 164.0262 0.67 + 165.034 C9H8ClN+ 2 165.034 -0.15 + 172.9668 C6H3Cl2N2+ 2 172.9668 0.02 + 173.987 C7H6Cl2N+ 2 173.9872 -0.94 + 183.9715 C8H4Cl2N+ 2 183.9715 -0.08 + 185.9871 C8H6Cl2N+ 2 185.9872 -0.37 + 189.0214 C10H6ClN2+ 2 189.0214 -0.01 + 190.0292 C10H7ClN2+ 2 190.0292 -0.39 + 271.0037 C11H9Cl2N2O2+ 2 271.0036 0.44 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 74.0151 350552.9 11 + 84.9839 1470836.6 47 + 86.9632 1298185.1 41 + 98.9996 1668186.9 53 + 108.984 3667027 117 + 120.9608 686603.9 21 + 123.9948 1170031.2 37 + 125.0027 1536326.2 49 + 126.9947 1896787.8 60 + 128.0023 1735773 55 + 132.9606 31217446 999 + 142.0055 327323.9 10 + 144.9606 1901233.9 60 + 151.0186 740843.8 23 + 159.9715 14518633 464 + 160.9792 1582264.5 50 + 162.9711 2266770.2 72 + 163.0184 1041470.1 33 + 164.0263 1067155 34 + 165.034 598875.6 19 + 172.9668 12990870 415 + 173.987 629167.9 20 + 183.9715 791021.9 25 + 185.9871 14698860 470 + 189.0214 3325329.2 106 + 190.0292 3100507 99 + 271.0037 1627750.1 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316906.txt b/Eawag/MSBNK-Eawag-EQ00316906.txt new file mode 100644 index 0000000000..12b33d16ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316906.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ00316906 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1900000000-57715e4d84ff6497c31e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 74.015 C6H2+ 1 74.0151 -0.72 + 82.945 CHCl2+ 1 82.945 0.22 + 84.9839 C4H2Cl+ 1 84.984 -0.15 + 86.9633 C3ClO+ 1 86.9632 0.54 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 108.984 C6H2Cl+ 1 108.984 0.38 + 120.9609 C4H3Cl2+ 1 120.9606 2.22 + 123.9949 C6H3ClN+ 2 123.9949 0.46 + 125.0027 C6H4ClN+ 2 125.0027 0.49 + 126.9946 C6H4ClO+ 2 126.9945 0.33 + 128.0023 C6H5ClO+ 2 128.0023 -0.48 + 128.0492 C9H6N+ 1 128.0495 -2.25 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 + 144.9607 C6H3Cl2+ 1 144.9606 0.28 + 151.0184 C8H6ClN+ 2 151.0183 0.67 + 155.0604 C10H7N2+ 2 155.0604 -0.07 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.11 + 160.9792 C6H5Cl2N+ 2 160.9794 -1.04 + 162.971 C6H5Cl2O+ 1 162.9712 -1.05 + 163.0182 C9H6ClN+ 2 163.0183 -0.94 + 164.0259 C9H7ClN+ 2 164.0262 -1.47 + 172.9667 C6H3Cl2N2+ 2 172.9668 -0.33 + 183.9718 C8H4Cl2N+ 2 183.9715 1.25 + 185.9871 C8H6Cl2N+ 2 185.9872 -0.29 + 189.0213 C10H6ClN2+ 2 189.0214 -0.65 + 190.0294 C10H7ClN2+ 2 190.0292 0.73 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 72.9839 1248159.5 30 + 74.015 1845754 44 + 82.945 1287725.4 31 + 84.9839 1555643.6 37 + 86.9633 3945813 95 + 98.9996 2644811.2 63 + 108.984 10479733 252 + 120.9609 754174.5 18 + 123.9949 1724633.5 41 + 125.0027 3355766.5 80 + 126.9946 1314485.4 31 + 128.0023 1780030.2 42 + 128.0492 538235.6 12 + 132.9606 41488088 999 + 144.9607 3098719 74 + 151.0184 1093818.8 26 + 155.0604 1649524.8 39 + 159.9715 5192924 125 + 160.9792 1369147.2 32 + 162.971 2510111.2 60 + 163.0182 1166182.1 28 + 164.0259 1821054.8 43 + 172.9667 11861394 285 + 183.9718 516391.5 12 + 185.9871 9713604 233 + 189.0213 4526101.5 108 + 190.0294 1138473.2 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316907.txt b/Eawag/MSBNK-Eawag-EQ00316907.txt new file mode 100644 index 0000000000..f22dd27f8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316907.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ00316907 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05ai-4900000000-0bdcdc9e8204e7018f83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.67 + 63.0229 C5H3+ 1 63.0229 -0.6 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 74.015 C6H2+ 1 74.0151 -0.72 + 75.0228 C6H3+ 1 75.0229 -1.2 + 82.9449 CHCl2+ 1 82.945 -0.52 + 84.9839 C4H2Cl+ 1 84.984 -0.24 + 86.9632 C3ClO+ 1 86.9632 0.27 + 88.0179 C6H2N+ 1 88.0182 -2.62 + 89.0385 C7H5+ 1 89.0386 -0.53 + 90.0338 C6H4N+ 1 90.0338 -0.63 + 96.984 C5H2Cl+ 1 96.984 0.51 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 106.945 C3HCl2+ 1 106.945 0.13 + 108.984 C6H2Cl+ 1 108.984 0.03 + 109.9918 C6H3Cl+ 1 109.9918 -0.13 + 114.0338 C8H4N+ 1 114.0338 -0.64 + 123.9948 C6H3ClN+ 2 123.9949 -0.34 + 125.0027 C6H4ClN+ 2 125.0027 0.3 + 126.9943 C6H4ClO+ 1 126.9945 -1.89 + 127.0417 C9H5N+ 1 127.0417 0.11 + 128.0023 C6H5ClO+ 2 128.0023 -0.12 + 128.0494 C9H6N+ 1 128.0495 -0.34 + 132.9606 C5H3Cl2+ 1 132.9606 -0.52 + 144.9606 C6H3Cl2+ 1 144.9606 0.07 + 151.0183 C8H6ClN+ 2 151.0183 -0.03 + 155.0603 C10H7N2+ 2 155.0604 -0.66 + 160.9792 C6H5Cl2N+ 2 160.9794 -1.04 + 162.9713 C6H5Cl2O+ 1 162.9712 0.92 + 163.0181 C9H6ClN+ 2 163.0183 -1.12 + 164.0259 C9H7ClN+ 2 164.0262 -1.38 + 172.9667 C6H3Cl2N2+ 2 172.9668 -0.6 + 189.0213 C10H6ClN2+ 2 189.0214 -0.49 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 62.0151 277042.3 11 + 63.0229 1187427.4 49 + 72.9839 6897888.5 287 + 74.015 10285056 429 + 75.0228 1004668.5 41 + 82.9449 6111926.5 254 + 84.9839 789642.8 32 + 86.9632 4642418.5 193 + 88.0179 280195.4 11 + 89.0385 450227.8 18 + 90.0338 1056437 44 + 96.984 1082700 45 + 98.9996 1494684.4 62 + 106.945 1455152 60 + 108.984 20734512 864 + 109.9918 911869.4 38 + 114.0338 658270.7 27 + 123.9948 786877.2 32 + 125.0027 3302591.2 137 + 126.9943 551250.9 22 + 127.0417 660488.7 27 + 128.0023 632178.9 26 + 128.0494 1071579.2 44 + 132.9606 23949414 999 + 144.9606 1856716.8 77 + 151.0183 420772.2 17 + 155.0603 915282.3 38 + 160.9792 323085.9 13 + 162.9713 939252.6 39 + 163.0181 379178 15 + 164.0259 995864.1 41 + 172.9667 4586403 191 + 189.0213 2032656.5 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316908.txt b/Eawag/MSBNK-Eawag-EQ00316908.txt new file mode 100644 index 0000000000..2a66758f52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316908.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ00316908 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9400000000-60b5605127833c1ce8b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 61.0073 C5H+ 1 61.0073 0.17 + 62.0151 C5H2+ 1 62.0151 -0.32 + 63.0229 C5H3+ 1 63.0229 -0.48 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 74.0151 C6H2+ 1 74.0151 -0.61 + 75.0229 C6H3+ 1 75.0229 -0.48 + 82.9449 CHCl2+ 1 82.945 -0.42 + 83.9761 C4HCl+ 1 83.9761 -0.91 + 84.9839 C4H2Cl+ 1 84.984 -0.06 + 86.9633 C3ClO+ 2 86.9632 0.71 + 88.0183 C6H2N+ 1 88.0182 1.19 + 89.0385 C7H5+ 1 89.0386 -0.87 + 90.0339 C6H4N+ 1 90.0338 0.64 + 95.0489 C6H7O+ 1 95.0491 -2.02 + 96.9839 C5H2Cl+ 1 96.984 -0.36 + 98.9996 C5H4Cl+ 1 98.9996 -0.33 + 99.0229 C8H3+ 1 99.0229 0.22 + 100.0181 C7H2N+ 1 100.0182 -1.01 + 106.9451 C3HCl2+ 1 106.945 0.77 + 108.984 C6H2Cl+ 1 108.984 0.1 + 109.9919 C6H3Cl+ 1 109.9918 0.7 + 114.0338 C8H4N+ 1 114.0338 -0.03 + 123.9949 C6H3ClN+ 2 123.9949 0.52 + 125.0027 C6H4ClN+ 2 125.0027 0.18 + 127.0416 C9H5N+ 1 127.0417 -0.67 + 128.0492 C9H6N+ 1 128.0495 -1.77 + 132.9606 C5H3Cl2+ 1 132.9606 -0.4 + 144.9607 C6H3Cl2+ 1 144.9606 0.7 + 189.0214 C10H6ClN2+ 2 189.0214 0.23 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 51.0229 325984.6 11 + 61.0073 371106.7 13 + 62.0151 1245787.8 45 + 63.0229 3468496 126 + 72.9839 13074176 477 + 74.0151 27325580 999 + 75.0229 3763086.8 137 + 82.9449 11082551 405 + 83.9761 350142.7 12 + 84.9839 788416 28 + 86.9633 2043179.9 74 + 88.0183 463560.4 16 + 89.0385 797429.4 29 + 90.0339 1469829.2 53 + 95.0489 454219.4 16 + 96.9839 1965316 71 + 98.9996 812607.6 29 + 99.0229 293949.2 10 + 100.0181 521358 19 + 106.9451 2477064.5 90 + 108.984 15731947 575 + 109.9919 878453.6 32 + 114.0338 853166.3 31 + 123.9949 445604.9 16 + 125.0027 1391285.8 50 + 127.0416 699222.7 25 + 128.0492 734010.7 26 + 132.9606 8726582 319 + 144.9607 600105.8 21 + 189.0214 300781.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00316909.txt b/Eawag/MSBNK-Eawag-EQ00316909.txt new file mode 100644 index 0000000000..f9c6e4094e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00316909.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00316909 +RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3169 +CH$NAME: Mefenpyr-diethyl +CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H18Cl2N2O4 +CH$EXACT_MASS: 372.0643624 +CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC +CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +CH$LINK: CAS 135590-91-9 +CH$LINK: PUBCHEM CID:10937610 +CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9112846 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.907 min +MS$FOCUSED_ION: BASE_PEAK 373.0719 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-0ce1d7a66a0725a4be00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.41 + 51.0229 C4H3+ 1 51.0229 0.22 + 61.0073 C5H+ 1 61.0073 -0.27 + 62.0151 C5H2+ 1 62.0151 -0.13 + 63.0229 C5H3+ 1 63.0229 -0.17 + 72.9839 C3H2Cl+ 1 72.984 -0.33 + 74.0151 C6H2+ 1 74.0151 -0.41 + 75.0229 C6H3+ 1 75.0229 -0.79 + 82.945 CHCl2+ 1 82.945 -0.24 + 83.9763 C4HCl+ 1 83.9761 1.63 + 84.984 C4H2Cl+ 1 84.984 0.84 + 86.9632 C3ClO+ 1 86.9632 0.1 + 88.0183 C6H2N+ 1 88.0182 1.71 + 89.0386 C7H5+ 1 89.0386 0.67 + 90.0339 C6H4N+ 1 90.0338 0.64 + 95.0492 C6H7O+ 2 95.0491 0.95 + 96.984 C5H2Cl+ 1 96.984 0.75 + 99.023 C8H3+ 1 99.0229 0.52 + 100.018 C7H2N+ 1 100.0182 -2 + 106.945 C3HCl2+ 1 106.945 0.63 + 108.984 C6H2Cl+ 1 108.984 0.31 + 109.992 C6H3Cl+ 1 109.9918 1.68 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.0152 696978.2 20 + 51.0229 547971.2 15 + 61.0073 1092195.4 31 + 62.0151 2343577 67 + 63.0229 5524588 159 + 72.9839 12177912 352 + 74.0151 34538164 999 + 75.0229 5838323.5 168 + 82.945 9258127 267 + 83.9763 710679.4 20 + 84.984 735249.1 21 + 86.9632 405004.1 11 + 88.0183 681938.8 19 + 89.0386 685086.6 19 + 90.0339 671316.9 19 + 95.0492 437281.7 12 + 96.984 1548765 44 + 99.023 439486.8 12 + 100.018 774561.6 22 + 106.945 1766265.6 51 + 108.984 6574269 190 + 109.992 422554.9 12 + 132.9606 1663762.4 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317101.txt b/Eawag/MSBNK-Eawag-EQ00317101.txt new file mode 100644 index 0000000000..62cac0cab1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317101.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00317101 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0009000000-07cb78bff75c7f02fb0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 1.03 + 320.1525 C17H23ClN3O+ 1 320.1524 0.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.04 21726122 57 + 320.1525 377993440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317102.txt b/Eawag/MSBNK-Eawag-EQ00317102.txt new file mode 100644 index 0000000000..32e10c6a17 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317102.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00317102 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9003000000-c2c2741db26648f2833a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.05 + 125.0153 C7H6Cl+ 1 125.0153 0.1 + 177.0466 C11H10Cl+ 1 177.0466 0.01 + 320.1525 C17H23ClN3O+ 1 320.1524 0.34 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.04 337283936 999 + 125.0153 5766236.5 17 + 177.0466 5070862 15 + 320.1525 127189504 376 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317103.txt b/Eawag/MSBNK-Eawag-EQ00317103.txt new file mode 100644 index 0000000000..9ded82ca8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317103.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00317103 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-b9b5624a4948df6965ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.05 + 95.0855 C7H11+ 1 95.0855 0.06 + 125.0153 C7H6Cl+ 1 125.0153 0.4 + 177.0464 C11H10Cl+ 1 177.0466 -0.94 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.04 347739872 999 + 95.0855 5057870 14 + 125.0153 23485352 67 + 177.0464 4372451.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317104.txt b/Eawag/MSBNK-Eawag-EQ00317104.txt new file mode 100644 index 0000000000..c338158473 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317104.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00317104 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-dd42af0dfc1cc441889b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 95.0856 C7H11+ 1 95.0855 0.3 + 125.0153 C7H6Cl+ 1 125.0153 0.52 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 308033504 999 + 95.0856 4388370.5 14 + 125.0153 35962228 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317105.txt b/Eawag/MSBNK-Eawag-EQ00317105.txt new file mode 100644 index 0000000000..9c6481974b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317105.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00317105 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-097ab4bd84c0d7a0b7b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 125.0153 C7H6Cl+ 1 125.0153 0.52 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.04 310155936 999 + 125.0153 44498408 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317106.txt b/Eawag/MSBNK-Eawag-EQ00317106.txt new file mode 100644 index 0000000000..f8ef36a28b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317106.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00317106 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-ad3f687a1b828d24b4db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 + 89.0386 C7H5+ 1 89.0386 -0.02 + 125.0153 C7H6Cl+ 1 125.0153 0.46 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 309852128 999 + 89.0386 6556348 21 + 125.0153 51328272 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317107.txt b/Eawag/MSBNK-Eawag-EQ00317107.txt new file mode 100644 index 0000000000..6dc8f6107d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317107.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00317107 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-063488ba931f0b2f107d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.13 + 70.04 C2H4N3+ 1 70.04 0.16 + 89.0386 C7H5+ 1 89.0386 -0.19 + 90.0465 C7H6+ 1 90.0464 1.2 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 115.0542 C9H7+ 1 115.0542 -0.01 + 125.0153 C7H6Cl+ 1 125.0153 0.46 + 141.0698 C11H9+ 1 141.0699 -0.43 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.0229 2246309.8 13 + 70.04 161913616 999 + 89.0386 13941235 86 + 90.0465 4720673 29 + 98.9996 6505065 40 + 115.0542 2622287.2 16 + 125.0153 18468296 113 + 141.0698 2428744.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317108.txt b/Eawag/MSBNK-Eawag-EQ00317108.txt new file mode 100644 index 0000000000..71169bae8a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317108.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00317108 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-00a10005f99fd7ff0e47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.25 + 65.0386 C5H5+ 1 65.0386 -0.25 + 70.04 C2H4N3+ 1 70.04 0.05 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 89.0386 C7H5+ 1 89.0386 -0.02 + 90.0464 C7H6+ 1 90.0464 0.44 + 98.9996 C5H4Cl+ 1 98.9996 0.05 + 115.0543 C9H7+ 1 115.0542 0.85 + 125.0153 C7H6Cl+ 1 125.0153 0.4 + 128.0621 C10H8+ 1 128.0621 0.59 + 141.0698 C11H9+ 1 141.0699 -0.64 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0229 8170130.5 69 + 65.0386 1857231.6 15 + 70.04 117516192 999 + 72.984 4442267.5 37 + 89.0386 18886078 160 + 90.0464 6788346.5 57 + 98.9996 9828335 83 + 115.0543 5249007 44 + 125.0153 6331017.5 53 + 128.0621 1320419.5 11 + 141.0698 1811454 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317109.txt b/Eawag/MSBNK-Eawag-EQ00317109.txt new file mode 100644 index 0000000000..13e4439e08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317109.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00317109 +RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3171 +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.14514 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.152 min +MS$FOCUSED_ION: BASE_PEAK 320.1526 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 865316371.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-124c2e41b9e109f87f5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.11 + 65.0386 C5H5+ 1 65.0386 0.69 + 70.04 C2H4N3+ 1 70.04 0.05 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 89.0386 C7H5+ 1 89.0386 0.16 + 90.0464 C7H6+ 1 90.0464 0.44 + 98.9996 C5H4Cl+ 1 98.9996 -0.02 + 115.0542 C9H7+ 1 115.0542 -0.14 + 125.0151 C7H6Cl+ 1 125.0153 -1.25 + 128.0624 C10H8+ 1 128.0621 2.61 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0229 12398079 206 + 65.0386 1821755.8 30 + 70.04 60095780 999 + 72.984 7949204.5 132 + 89.0386 17165482 285 + 90.0464 3443125 57 + 98.9996 6183893 102 + 115.0542 4295699 71 + 125.0151 1476678.2 24 + 128.0624 937815.2 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317501.txt b/Eawag/MSBNK-Eawag-EQ00317501.txt new file mode 100644 index 0000000000..1fdef771c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317501.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00317501 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-0950000000-19f2816aa180888d7ae5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.26 + 172.9556 C7H3Cl2O+ 1 172.9555 0.13 + 189.982 C7H6Cl2NO+ 1 189.9821 -0.32 + 256.029 C12H12Cl2NO+ 1 256.029 -0.36 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.0542 4742398.5 50 + 172.9556 13395586 142 + 189.982 93853848 999 + 256.029 59978624 638 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317502.txt b/Eawag/MSBNK-Eawag-EQ00317502.txt new file mode 100644 index 0000000000..82497f89b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317502.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00317502 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-2b24b80ed8ec0cb9fc4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.22 + 67.0542 C5H7+ 1 67.0542 0.26 + 146.9764 C6H5Cl2+ 1 146.9763 0.73 + 172.9556 C7H3Cl2O+ 1 172.9555 0.22 + 189.982 C7H6Cl2NO+ 1 189.9821 -0.32 + 256.029 C12H12Cl2NO+ 1 256.029 -0.24 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0386 1806221.6 16 + 67.0542 12145142 109 + 146.9764 1670992.2 15 + 172.9556 33060422 297 + 189.982 111067960 999 + 256.029 15212965 136 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317503.txt b/Eawag/MSBNK-Eawag-EQ00317503.txt new file mode 100644 index 0000000000..5d5d147809 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317503.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00317503 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dr-1900000000-35b37f00a1eb6ac20c14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.1 + 67.0542 C5H7+ 1 67.0542 0.26 + 146.9764 C6H5Cl2+ 1 146.9763 0.53 + 162.9709 C6H5Cl2O+ 1 162.9712 -1.8 + 172.9555 C7H3Cl2O+ 1 172.9555 -0.31 + 189.982 C7H6Cl2NO+ 1 189.9821 -0.24 + 256.0289 C12H12Cl2NO+ 1 256.029 -0.59 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0386 3324027 68 + 67.0542 12409133 255 + 146.9764 4237022 87 + 162.9709 521510.2 10 + 172.9555 48547692 999 + 189.982 45952308 945 + 256.0289 1055255 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317504.txt b/Eawag/MSBNK-Eawag-EQ00317504.txt new file mode 100644 index 0000000000..fe7277733a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317504.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00317504 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1900000000-ed5e9c2d3f1eae0745ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.57 + 67.0542 C5H7+ 1 67.0542 0.26 + 84.984 C4H2Cl+ 1 84.984 0.12 + 120.9604 C4H3Cl2+ 1 120.9606 -2 + 126.9945 C6H4ClO+ 2 126.9945 -0.15 + 128.0024 C6H5ClO+ 2 128.0023 0.35 + 129.0101 C6H6ClO+ 2 129.0102 -0.69 + 139.0053 C9HNO+ 1 139.0053 0.26 + 146.9764 C6H5Cl2+ 1 146.9763 0.63 + 162.9713 C6H5Cl2O+ 1 162.9712 0.64 + 171.9712 C10HClO+ 2 171.971 0.78 + 172.9552 C7H3Cl2O+ 1 172.9555 -1.9 + 172.9671 C9ClNO+ 1 172.9663 4.51 + 189.9821 C7H6Cl2NO+ 1 189.9821 0.08 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0386 4750974.5 91 + 67.0542 10969027 210 + 84.984 1445669.6 27 + 120.9604 644666.1 12 + 126.9945 1238839.1 23 + 128.0024 1487690 28 + 129.0101 609557.4 11 + 139.0053 744988.3 14 + 146.9764 3822891.8 73 + 162.9713 3613979 69 + 171.9712 676814.8 12 + 172.9552 52028512 999 + 172.9671 5603069.5 107 + 189.9821 10247591 196 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317505.txt b/Eawag/MSBNK-Eawag-EQ00317505.txt new file mode 100644 index 0000000000..a46049200c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317505.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00317505 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2900000000-81e96523e8c1d6002fb8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.75 + 62.9632 CClO+ 1 62.9632 -0.73 + 65.0386 C5H5+ 1 65.0386 0.22 + 67.0543 C5H7+ 1 67.0542 0.37 + 84.984 C4H2Cl+ 1 84.984 0.48 + 86.9633 C3ClO+ 2 86.9632 1.33 + 108.9841 C6H2Cl+ 1 108.984 1.5 + 112.9787 C5H2ClO+ 1 112.9789 -1.05 + 120.9606 C4H3Cl2+ 1 120.9606 -0.05 + 126.9944 C6H4ClO+ 2 126.9945 -0.63 + 128.0024 C6H5ClO+ 2 128.0023 0.35 + 129.0103 C6H6ClO+ 2 129.0102 0.73 + 139.0059 C9HNO+ 1 139.0053 4.66 + 144.9606 C6H3Cl2+ 1 144.9606 -0.14 + 145.005 C3H9Cl2NO+ 1 145.0056 -3.73 + 146.9762 C6H5Cl2+ 1 146.9763 -0.41 + 162.9712 C6H5Cl2O+ 1 162.9712 -0.2 + 172.9551 C7H3Cl2O+ 1 172.9555 -2.52 + 172.9671 C9ClNO+ 1 172.9663 4.87 + 189.9816 C7H6Cl2NO+ 1 189.9821 -2.57 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.0229 458712 17 + 62.9632 363786.3 13 + 65.0386 5979608 225 + 67.0543 7975050 300 + 84.984 3058497.5 115 + 86.9633 509137.2 19 + 108.9841 1845827.1 69 + 112.9787 638370.2 24 + 120.9606 1826292.1 68 + 126.9944 3024669.5 114 + 128.0024 3388322 127 + 129.0103 908873.5 34 + 139.0059 1274307 48 + 144.9606 1837198.5 69 + 145.005 895824.6 33 + 146.9762 1433188.4 54 + 162.9712 6870243 258 + 172.9551 26502420 999 + 172.9671 17588148 662 + 189.9816 1108163.9 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317506.txt b/Eawag/MSBNK-Eawag-EQ00317506.txt new file mode 100644 index 0000000000..8f3e2787cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317506.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00317506 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2900000000-cc116dd11714325e2ff6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.34 + 62.9631 CClO+ 1 62.9632 -1.76 + 65.0386 C5H5+ 1 65.0386 0.22 + 67.0543 C5H7+ 1 67.0542 0.83 + 74.0151 C6H2+ 1 74.0151 0.21 + 84.984 C4H2Cl+ 1 84.984 0.57 + 86.9633 C3ClO+ 2 86.9632 1.06 + 98.9995 C5H4Cl+ 1 98.9996 -1.49 + 108.984 C6H2Cl+ 1 108.984 0.87 + 120.9606 C4H3Cl2+ 1 120.9606 0.02 + 126.9946 C6H4ClO+ 2 126.9945 0.63 + 128.0024 C6H5ClO+ 2 128.0023 0.35 + 129.0102 C6H6ClO+ 2 129.0102 0.02 + 139.0059 C9HNO+ 1 139.0053 4.55 + 144.9607 C6H3Cl2+ 1 144.9606 0.38 + 145.0051 C3H9Cl2NO+ 1 145.0056 -3.1 + 162.9711 C6H5Cl2O+ 1 162.9712 -0.49 + 172.9548 C7H3Cl2O+ 1 172.9555 -4.37 + 172.9668 C9ClNO+ 1 172.9663 2.93 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.023 684273.9 28 + 62.9631 319668.2 13 + 65.0386 4462210.5 187 + 67.0543 3894391.2 163 + 74.0151 730168.2 30 + 84.984 3708269 155 + 86.9633 3447226.5 144 + 98.9995 446792.2 18 + 108.984 8399145 352 + 120.9606 1500861.1 63 + 126.9946 3225727.2 135 + 128.0024 3756969.2 157 + 129.0102 941883.2 39 + 139.0059 1335256.4 56 + 144.9607 3870668.5 162 + 145.0051 1017228.2 42 + 162.9711 7491794 314 + 172.9548 6538752 274 + 172.9668 23777594 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317507.txt b/Eawag/MSBNK-Eawag-EQ00317507.txt new file mode 100644 index 0000000000..c307f945d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317507.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00317507 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-4900000000-9d5e305f1398a39e6db4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.11 + 51.023 C4H3+ 1 51.0229 1.64 + 53.0021 C3HO+ 1 53.0022 -0.89 + 65.0386 C5H5+ 1 65.0386 -0.25 + 67.0542 C5H7+ 1 67.0542 0.26 + 74.0151 C6H2+ 1 74.0151 0 + 75.023 C6H3+ 1 75.0229 0.43 + 84.9839 C4H2Cl+ 1 84.984 -0.06 + 86.9633 C3ClO+ 2 86.9632 0.71 + 108.984 C6H2Cl+ 1 108.984 0.59 + 109.9919 C6H3Cl+ 1 109.9918 1.12 + 120.9605 C4H3Cl2+ 1 120.9606 -1.43 + 126.9947 C6H4ClO+ 2 126.9945 1.65 + 128.0025 C6H5ClO+ 2 128.0023 0.95 + 129.0103 C6H6ClO+ 2 129.0102 0.96 + 139.0058 C9HNO+ 1 139.0053 3.78 + 144.9606 C6H3Cl2+ 1 144.9606 -0.04 + 162.9713 C6H5Cl2O+ 1 162.9712 0.36 + 172.9669 C9ClNO+ 1 172.9663 3.63 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 50.0151 758896.4 32 + 51.023 1028116.9 44 + 53.0021 594461.7 25 + 65.0386 2181559.5 93 + 67.0542 639827.7 27 + 74.0151 7172941 307 + 75.023 1832813.9 78 + 84.9839 1203743 51 + 86.9633 6264966.5 268 + 108.984 23340638 999 + 109.9919 727780.8 31 + 120.9605 391313.7 16 + 126.9947 716948.9 30 + 128.0025 1208974 51 + 129.0103 368403.5 15 + 139.0058 471426.7 20 + 144.9606 3171829.5 135 + 162.9713 2072341.2 88 + 172.9669 7714772.5 330 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317508.txt b/Eawag/MSBNK-Eawag-EQ00317508.txt new file mode 100644 index 0000000000..94f3d0c875 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317508.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00317508 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-9500000000-3e3478393647a77eef03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.1 + 51.023 C4H3+ 1 51.0229 0.97 + 53.0021 C3HO+ 1 53.0022 -1.04 + 65.0385 C5H5+ 1 65.0386 -1.89 + 74.0151 C6H2+ 1 74.0151 -0.1 + 75.0229 C6H3+ 1 75.0229 -0.38 + 84.9839 C4H2Cl+ 1 84.984 -0.51 + 86.9633 C3ClO+ 2 86.9632 0.8 + 108.984 C6H2Cl+ 1 108.984 0.52 + 109.9918 C6H3Cl+ 1 109.9918 0.29 + 144.9609 C6H3Cl2+ 1 144.9606 1.86 + 172.9668 C9ClNO+ 1 172.9663 3.01 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0152 1874474.2 68 + 51.023 1502010.4 55 + 53.0021 787260.4 28 + 65.0385 1044541.1 38 + 74.0151 27259634 999 + 75.0229 4479839 164 + 84.9839 1018491.2 37 + 86.9633 2635108.5 96 + 108.984 20631982 756 + 109.9918 1168336.9 42 + 144.9609 784820.3 28 + 172.9668 944913.9 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317509.txt b/Eawag/MSBNK-Eawag-EQ00317509.txt new file mode 100644 index 0000000000..f2962858fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317509.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00317509 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.576 min +MS$FOCUSED_ION: BASE_PEAK 256.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-4c222fcbb5273ade08b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.023 C4H3+ 1 51.0229 1.19 + 65.0386 C5H5+ 1 65.0386 -0.01 + 74.0151 C6H2+ 1 74.0151 0 + 75.0229 C6H3+ 1 75.0229 0.03 + 84.9839 C4H2Cl+ 1 84.984 -0.33 + 86.9634 C3ClO+ 2 86.9632 2.03 + 108.9841 C6H2Cl+ 1 108.984 0.94 + 109.9921 C6H3Cl+ 1 109.9918 2.51 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0151 2559923.2 79 + 51.023 1606187.6 49 + 65.0386 471012.3 14 + 74.0151 32263606 999 + 75.0229 4650591.5 143 + 84.9839 899796.8 27 + 86.9634 371128.1 11 + 108.9841 6101050.5 188 + 109.9921 471622.6 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317551.txt b/Eawag/MSBNK-Eawag-EQ00317551.txt new file mode 100644 index 0000000000..550923fbd2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317551.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00317551 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.554 min +MS$FOCUSED_ION: BASE_PEAK 190.9284 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5474905.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0090000000-b44f46a890e38d4fab11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.9616 C6H3Cl2- 1 144.9617 -0.88 + 186.972 C8H5Cl2O- 1 186.9723 -1.36 + 227.9988 C10H8Cl2NO- 1 227.9988 -0.3 + 254.0144 C12H10Cl2NO- 1 254.0145 -0.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 144.9616 94871.8 64 + 186.972 14862.1 10 + 227.9988 1432061.1 979 + 254.0144 1460739 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317552.txt b/Eawag/MSBNK-Eawag-EQ00317552.txt new file mode 100644 index 0000000000..27daab2b4f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317552.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00317552 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.554 min +MS$FOCUSED_ION: BASE_PEAK 190.9284 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5474905.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0290000000-38bd25236eff35ba82c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.9617 C6H3Cl2- 1 144.9617 -0.46 + 186.9721 C8H5Cl2O- 1 186.9723 -0.95 + 212.9753 C9H5Cl2NO- 1 212.9754 -0.3 + 227.9988 C10H8Cl2NO- 1 227.9988 -0.17 + 254.0144 C12H10Cl2NO- 1 254.0145 -0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 144.9617 459458.6 240 + 186.9721 101699 53 + 212.9753 71941 37 + 227.9988 1905066.2 999 + 254.0144 302743.8 158 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317553.txt b/Eawag/MSBNK-Eawag-EQ00317553.txt new file mode 100644 index 0000000000..beb2cbca42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317553.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00317553 +RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3175 +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.0217693 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.554 min +MS$FOCUSED_ION: BASE_PEAK 190.9284 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5474905.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0950000000-4cd85e85548d264dc246 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.9617 C6H3Cl2- 1 144.9617 -0.25 + 186.9722 C8H5Cl2O- 1 186.9723 -0.38 + 212.9753 C9H5Cl2NO- 1 212.9754 -0.23 + 227.9988 C10H8Cl2NO- 1 227.9988 -0.37 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 144.9617 668048 999 + 186.9722 119449.3 178 + 212.9753 77590.8 116 + 227.9988 412273.2 616 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317801.txt b/Eawag/MSBNK-Eawag-EQ00317801.txt new file mode 100644 index 0000000000..6a5ff6b1c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317801.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00317801 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udl-0096000000-b887230ef50b56912418 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0862 C9H12NO2+ 1 166.0863 -0.33 + 222.149 C13H20NO2+ 1 222.1489 0.57 + 232.1332 C14H18NO2+ 1 232.1332 -0.18 + 233.1169 C14H17O3+ 2 233.1172 -1.18 + 250.1438 C14H20NO3+ 1 250.1438 -0.07 + 251.1516 C14H21NO3+ 1 251.1516 -0.05 + 252.1594 C14H22NO3+ 1 252.1594 -0.22 + 342.1468 C17H25ClNO4+ 1 342.1467 0.29 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 166.0862 3197443.2 51 + 222.149 3165088.2 50 + 232.1332 1028838 16 + 233.1169 827278.6 13 + 250.1438 61964860 988 + 251.1516 10417939 166 + 252.1594 9854704 157 + 342.1468 62605864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317802.txt b/Eawag/MSBNK-Eawag-EQ00317802.txt new file mode 100644 index 0000000000..af5a76f806 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317802.txt @@ -0,0 +1,216 @@ +ACCESSION: MSBNK-Eawag-EQ00317802 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-2960000000-0607aa5ea42e7b0ca9e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 1.04 + 58.0652 C3H8N+ 1 58.0651 1.32 + 67.0543 C5H7+ 1 67.0542 0.94 + 70.0651 C4H8N+ 1 70.0651 0.31 + 72.0443 C3H6NO+ 1 72.0444 -0.71 + 74.9996 C3H4Cl+ 1 74.9996 0.11 + 79.0542 C6H7+ 1 79.0542 -0.37 + 81.0699 C6H9+ 1 81.0699 0.29 + 82.0651 C5H8N+ 1 82.0651 -0.77 + 83.0492 C5H7O+ 1 83.0491 0.28 + 85.0647 C5H9O+ 1 85.0648 -1.27 + 91.0544 C7H7+ 1 91.0542 1.98 + 93.0699 C7H9+ 1 93.0699 0.62 + 94.0651 C6H8N+ 1 94.0651 -0.04 + 95.0492 C6H7O+ 2 95.0491 0.39 + 95.0856 C7H11+ 1 95.0855 0.3 + 96.0444 C5H6NO+ 1 96.0444 0.06 + 96.0807 C6H10N+ 1 96.0808 -0.34 + 97.0648 C6H9O+ 1 97.0648 -0.39 + 98.0601 C5H8NO+ 1 98.06 0.31 + 105.0699 C8H9+ 1 105.0699 -0.08 + 107.0855 C8H11+ 1 107.0855 -0.61 + 108.0809 C7H10N+ 1 108.0808 0.81 + 109.0649 C7H9O+ 2 109.0648 1.26 + 110.06 C6H8NO+ 1 110.06 0 + 111.0806 C7H11O+ 2 111.0804 1.33 + 112.0758 C6H10NO+ 1 112.0757 0.78 + 113.0837 C6H11NO+ 1 113.0835 1.9 + 114.0915 C6H12NO+ 1 114.0913 1.2 + 117.07 C9H9+ 1 117.0699 1.05 + 119.0855 C9H11+ 1 119.0855 -0.35 + 121.0649 C8H9O+ 2 121.0648 0.81 + 122.0601 C7H8NO+ 1 122.06 0.24 + 123.0808 C8H11O+ 2 123.0804 2.73 + 124.0396 C6H6NO2+ 1 124.0393 2.4 + 124.0757 C7H10NO+ 1 124.0757 0.24 + 126.0548 C6H8NO2+ 1 126.055 -0.84 + 131.0854 C10H11+ 1 131.0855 -1.11 + 133.0648 C9H9O+ 2 133.0648 -0.08 + 133.1011 C10H13+ 1 133.1012 -0.95 + 135.0807 C9H11O+ 2 135.0804 1.65 + 136.0758 C8H10NO+ 1 136.0757 0.9 + 137.0595 C8H9O2+ 1 137.0597 -1.72 + 138.0551 C7H8NO2+ 1 138.055 0.99 + 138.0915 C8H12NO+ 1 138.0913 0.81 + 139.0629 C7H9NO2+ 1 139.0628 0.56 + 139.0754 C8H11O2+ 2 139.0754 -0.01 + 140.0706 C7H10NO2+ 1 140.0706 0.25 + 143.0855 C11H11+ 1 143.0855 0.16 + 145.1012 C11H13+ 1 145.1012 0.09 + 146.0964 C10H12N+ 1 146.0964 -0.28 + 147.0442 C9H7O2+ 2 147.0441 0.77 + 147.0807 C10H11O+ 2 147.0804 1.54 + 148.0757 C9H10NO+ 1 148.0757 0.13 + 149.0594 C9H9O2+ 1 149.0597 -1.75 + 152.071 C8H10NO2+ 1 152.0706 2.28 + 159.0801 C11H11O+ 2 159.0804 -1.89 + 159.1166 C12H15+ 1 159.1168 -1.46 + 160.076 C10H10NO+ 1 160.0757 1.78 + 160.1122 C11H14N+ 1 160.1121 0.96 + 161.0958 C11H13O+ 2 161.0961 -1.83 + 162.0912 C10H12NO+ 1 162.0913 -0.84 + 163.1117 C11H15O+ 2 163.1117 -0.37 + 164.0706 C9H10NO2+ 1 164.0706 -0.19 + 165.0909 C10H13O2+ 2 165.091 -0.56 + 166.0863 C9H12NO2+ 1 166.0863 0.12 + 169.101 C13H13+ 1 169.1012 -1.04 + 178.1229 C11H16NO+ 1 178.1226 1.18 + 180.1381 C11H18NO+ 1 180.1383 -1 + 187.1121 C13H15O+ 2 187.1117 1.74 + 188.1069 C12H14NO+ 1 188.107 -0.35 + 190.1225 C12H16NO+ 1 190.1226 -0.86 + 194.1181 C11H16NO2+ 1 194.1176 2.66 + 204.1021 C12H14NO2+ 1 204.1019 1.1 + 204.1385 C13H18NO+ 1 204.1383 0.83 + 205.1226 C10H20ClNO+ 2 205.1228 -1.05 + 206.1173 C12H16NO2+ 1 206.1176 -1.31 + 208.1332 C12H18NO2+ 1 208.1332 -0.07 + 222.1488 C13H20NO2+ 1 222.1489 -0.05 + 232.1333 C14H18NO2+ 1 232.1332 0.54 + 233.1172 C14H17O3+ 2 233.1172 0.06 + 234.1485 C14H20NO2+ 1 234.1489 -1.44 + 250.1438 C14H20NO3+ 1 250.1438 0.05 + 251.1517 C14H21NO3+ 1 251.1516 0.37 + 252.1593 C14H22NO3+ 1 252.1594 -0.4 + 342.1466 C17H25ClNO4+ 1 342.1467 -0.16 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 57.0699 312202.8 10 + 58.0652 307448.5 10 + 67.0543 1024988 34 + 70.0651 421875.2 14 + 72.0443 700325 23 + 74.9996 1770510.2 58 + 79.0542 641258.8 21 + 81.0699 690716.1 22 + 82.0651 366395.9 12 + 83.0492 3305546.2 110 + 85.0647 639904.1 21 + 91.0544 674512.7 22 + 93.0699 2485492 82 + 94.0651 1011782 33 + 95.0492 980511.8 32 + 95.0856 404331.9 13 + 96.0444 4222226.5 140 + 96.0807 306606.5 10 + 97.0648 765103.2 25 + 98.0601 3719933.5 123 + 105.0699 1138118.2 37 + 107.0855 1357576.4 45 + 108.0809 437781.7 14 + 109.0649 942674.3 31 + 110.06 3138918.2 104 + 111.0806 521974.8 17 + 112.0758 484861.2 16 + 113.0837 550842.4 18 + 114.0915 447198.5 14 + 117.07 1108611.5 36 + 119.0855 1387428.2 46 + 121.0649 2805184 93 + 122.0601 838134.4 27 + 123.0808 554174.8 18 + 124.0396 529336.6 17 + 124.0757 409043.2 13 + 126.0548 794487.1 26 + 131.0854 904021.8 30 + 133.0648 546557.9 18 + 133.1011 872965.6 29 + 135.0807 1342523.6 44 + 136.0758 2199955.8 73 + 137.0595 695005.7 23 + 138.0551 1028234.7 34 + 138.0915 3034591.2 101 + 139.0629 731070.1 24 + 139.0754 755671 25 + 140.0706 1061402 35 + 143.0855 749962.5 24 + 145.1012 1213628.9 40 + 146.0964 452326.8 15 + 147.0442 313549.2 10 + 147.0807 798808.6 26 + 148.0757 1464334.9 48 + 149.0594 803601.1 26 + 152.071 569582 18 + 159.0801 662536.6 22 + 159.1166 767781.8 25 + 160.076 587377.9 19 + 160.1122 864170.1 28 + 161.0958 1174689.9 39 + 162.0912 661356.1 22 + 163.1117 634327.7 21 + 164.0706 5910165 196 + 165.0909 775447.3 25 + 166.0863 29395120 978 + 169.101 537457.2 17 + 178.1229 460657.8 15 + 180.1381 370142.1 12 + 187.1121 1206736.5 40 + 188.1069 1221396.2 40 + 190.1225 1031469.2 34 + 194.1181 419828.3 13 + 204.1021 703085.4 23 + 204.1385 2572053.8 85 + 205.1226 2007018.9 66 + 206.1173 600894.4 20 + 208.1332 2363707.5 78 + 222.1488 11744756 390 + 232.1333 1773633.4 59 + 233.1172 427395.6 14 + 234.1485 758047.8 25 + 250.1438 30011130 999 + 251.1517 3895374.2 129 + 252.1593 3400321.8 113 + 342.1466 667607.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317803.txt b/Eawag/MSBNK-Eawag-EQ00317803.txt new file mode 100644 index 0000000000..acad35af2b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317803.txt @@ -0,0 +1,238 @@ +ACCESSION: MSBNK-Eawag-EQ00317803 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-4900000000-e05677daea71483fb905 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.39 + 55.0178 C3H3O+ 1 55.0178 0.12 + 55.0543 C4H7+ 1 55.0542 0.67 + 56.0495 C3H6N+ 1 56.0495 -0.43 + 57.0698 C4H9+ 1 57.0699 -1.1 + 58.0651 C3H8N+ 1 58.0651 -0.46 + 67.0542 C5H7+ 1 67.0542 0.14 + 69.0699 C5H9+ 1 69.0699 0.07 + 70.0651 C4H8N+ 1 70.0651 0.31 + 72.0443 C3H6NO+ 1 72.0444 -0.61 + 72.0807 C4H10N+ 1 72.0808 -1.03 + 74.9996 C3H4Cl+ 1 74.9996 -0.29 + 79.0542 C6H7+ 1 79.0542 -0.09 + 81.0333 C5H5O+ 1 81.0335 -2.06 + 81.0699 C6H9+ 1 81.0699 0.76 + 82.0652 C5H8N+ 1 82.0651 0.63 + 83.0491 C5H7O+ 1 83.0491 0 + 84.0444 C4H6NO+ 1 84.0444 -0.02 + 84.0807 C5H10N+ 1 84.0808 -0.84 + 85.0648 C5H9O+ 1 85.0648 0.62 + 91.0542 C7H7+ 1 91.0542 -0.12 + 93.0699 C7H9+ 1 93.0699 0.62 + 94.0652 C6H8N+ 1 94.0651 0.37 + 95.0492 C6H7O+ 2 95.0491 0.15 + 95.0856 C7H11+ 1 95.0855 0.7 + 96.0444 C5H6NO+ 1 96.0444 0.06 + 96.0808 C6H10N+ 1 96.0808 -0.11 + 97.0647 C6H9O+ 1 97.0648 -1.41 + 98.0601 C5H8NO+ 1 98.06 0.39 + 103.0543 C8H7+ 1 103.0542 0.33 + 105.07 C8H9+ 1 105.0699 0.94 + 107.0492 C7H7O+ 2 107.0491 0.68 + 107.0857 C8H11+ 1 107.0855 1.24 + 108.0808 C7H10N+ 1 108.0808 -0.04 + 109.0649 C7H9O+ 2 109.0648 0.7 + 110.0601 C6H8NO+ 1 110.06 0.77 + 111.044 C6H7O2+ 2 111.0441 -0.38 + 111.0681 C6H9NO+ 1 111.0679 2.25 + 111.0804 C7H11O+ 2 111.0804 -0.45 + 112.076 C6H10NO+ 1 112.0757 2.89 + 113.0835 C6H11NO+ 1 113.0835 0.22 + 114.0912 C6H12NO+ 1 114.0913 -1.28 + 117.0698 C9H9+ 1 117.0699 -0.77 + 119.0855 C9H11+ 1 119.0855 0.16 + 120.081 C8H10N+ 1 120.0808 2.26 + 121.0648 C8H9O+ 2 121.0648 0.25 + 122.06 C7H8NO+ 1 122.06 -0.07 + 122.0965 C8H12N+ 1 122.0964 0.29 + 124.0395 C6H6NO2+ 1 124.0393 1.91 + 124.0759 C7H10NO+ 1 124.0757 1.97 + 126.055 C6H8NO2+ 1 126.055 0.31 + 129.0697 C10H9+ 1 129.0699 -1.17 + 131.0857 C10H11+ 1 131.0855 1.1 + 132.0809 C9H10N+ 1 132.0808 1.24 + 133.0648 C9H9O+ 2 133.0648 0.03 + 133.1012 C10H13+ 1 133.1012 -0.03 + 135.0804 C9H11O+ 2 135.0804 -0.15 + 136.0758 C8H10NO+ 1 136.0757 0.45 + 137.0597 C8H9O2+ 2 137.0597 0.28 + 137.0836 C8H11NO+ 1 137.0835 0.35 + 138.0551 C7H8NO2+ 1 138.055 0.77 + 138.0914 C8H12NO+ 1 138.0913 0.48 + 139.0629 C7H9NO2+ 1 139.0628 0.67 + 139.0754 C8H11O2+ 2 139.0754 0.21 + 140.0702 C7H10NO2+ 1 140.0706 -2.58 + 142.05 C6H8NO3+ 1 142.0499 0.67 + 145.0645 C10H9O+ 1 145.0648 -2.16 + 145.1008 C11H13+ 1 145.1012 -2.43 + 146.0599 C9H8NO+ 1 146.06 -0.85 + 146.0964 C10H12N+ 1 146.0964 -0.39 + 147.0438 C9H7O2+ 1 147.0441 -1.93 + 147.0806 C10H11O+ 2 147.0804 0.82 + 148.0757 C9H10NO+ 1 148.0757 0.03 + 149.0599 C9H9O2+ 2 149.0597 1.11 + 150.0917 C9H12NO+ 1 150.0913 2.31 + 152.0708 C8H10NO2+ 1 152.0706 1.38 + 158.0963 C11H12N+ 1 158.0964 -0.51 + 159.1169 C12H15+ 1 159.1168 0.45 + 160.112 C11H14N+ 1 160.1121 -0.47 + 161.0598 C10H9O2+ 2 161.0597 0.31 + 161.0959 C11H13O+ 2 161.0961 -1.07 + 162.0912 C10H12NO+ 1 162.0913 -0.75 + 164.0706 C9H10NO2+ 1 164.0706 0 + 165.0911 C10H13O2+ 2 165.091 0.55 + 166.0862 C9H12NO2+ 1 166.0863 -0.06 + 167.0941 C9H13NO2+ 1 167.0941 0.41 + 176.0702 C10H10NO2+ 1 176.0706 -2.17 + 176.1067 C11H14NO+ 1 176.107 -1.61 + 178.1231 C11H16NO+ 1 178.1226 2.55 + 180.1383 C11H18NO+ 1 180.1383 0.1 + 188.1064 C12H14NO+ 1 188.107 -3.1 + 204.1381 C13H18NO+ 1 204.1383 -0.81 + 205.1229 C10H20ClNO+ 2 205.1228 0.44 + 208.1332 C12H18NO2+ 1 208.1332 0.15 + 222.1488 C13H20NO2+ 1 222.1489 -0.18 + 234.1487 C14H20NO2+ 1 234.1489 -0.6 + 250.1439 C14H20NO3+ 1 250.1438 0.48 +PK$NUM_PEAK: 97 +PK$PEAK: m/z int. rel.int. + 53.0386 237774.2 10 + 55.0178 459759.4 20 + 55.0543 948016.6 41 + 56.0495 457100.9 20 + 57.0698 235460.2 10 + 58.0651 412031.3 18 + 67.0542 1929029 85 + 69.0699 683795.9 30 + 70.0651 746813.4 32 + 72.0443 633873.8 27 + 72.0807 365346.5 16 + 74.9996 2295096.5 101 + 79.0542 2088137.5 92 + 81.0333 326354.6 14 + 81.0699 1466063.1 64 + 82.0652 703366.4 31 + 83.0491 5092342.5 224 + 84.0444 322893 14 + 84.0807 308779.3 13 + 85.0648 339144.9 14 + 91.0542 2896044 127 + 93.0699 5157919.5 227 + 94.0652 1584056.8 69 + 95.0492 1729610.6 76 + 95.0856 1114794.5 49 + 96.0444 6647114.5 293 + 96.0808 503355.6 22 + 97.0647 588049.2 25 + 98.0601 8568988 377 + 103.0543 536695.6 23 + 105.07 2154825.8 95 + 107.0492 690138.9 30 + 107.0857 1712300.4 75 + 108.0808 1941305.5 85 + 109.0649 1627294.5 71 + 110.0601 4458196.5 196 + 111.044 1059016 46 + 111.0681 726487.1 32 + 111.0804 379272.7 16 + 112.076 250999.4 11 + 113.0835 1028571.6 45 + 114.0912 548562.6 24 + 117.0698 1415178.6 62 + 119.0855 1890729.4 83 + 120.081 614081.3 27 + 121.0648 2959538.5 130 + 122.06 1421386.9 62 + 122.0965 228966.5 10 + 124.0395 667222.5 29 + 124.0759 589367.9 25 + 126.055 575819.8 25 + 129.0697 703532.2 31 + 131.0857 1214298.1 53 + 132.0809 625396.7 27 + 133.0648 801371.9 35 + 133.1012 891562.1 39 + 135.0804 1079885.6 47 + 136.0758 5051404 222 + 137.0597 1029640.3 45 + 137.0836 454855 20 + 138.0551 865734.2 38 + 138.0914 4286590.5 189 + 139.0629 926703.4 40 + 139.0754 713402.6 31 + 140.0702 658604.9 29 + 142.05 862674.9 38 + 145.0645 434227.9 19 + 145.1008 972832.1 42 + 146.0599 348337.2 15 + 146.0964 498308.6 21 + 147.0438 412663.6 18 + 147.0806 788268.2 34 + 148.0757 1495016.9 65 + 149.0599 2074718.4 91 + 150.0917 683943.5 30 + 152.0708 488725.2 21 + 158.0963 400196.4 17 + 159.1169 582249.6 25 + 160.112 770581 33 + 161.0598 455899.8 20 + 161.0959 908394.9 40 + 162.0912 581400.9 25 + 164.0706 5707445.5 251 + 165.0911 460743.8 20 + 166.0862 22651122 999 + 167.0941 439712.5 19 + 176.0702 297378.1 13 + 176.1067 549484.6 24 + 178.1231 412008 18 + 180.1383 346515.4 15 + 188.1064 591129.2 26 + 204.1381 1035474.4 45 + 205.1229 589469.6 25 + 208.1332 810823.6 35 + 222.1488 2433661 107 + 234.1487 1040655.9 45 + 250.1439 1708742.6 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317804.txt b/Eawag/MSBNK-Eawag-EQ00317804.txt new file mode 100644 index 0000000000..5fc11e16de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317804.txt @@ -0,0 +1,242 @@ +ACCESSION: MSBNK-Eawag-EQ00317804 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-7900000000-21aaccdc48d9aaa2324b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.18 + 55.0179 C3H3O+ 1 55.0178 0.33 + 55.0542 C4H7+ 1 55.0542 0.32 + 56.0495 C3H6N+ 1 56.0495 1 + 57.0334 C3H5O+ 1 57.0335 -1.49 + 65.0385 C5H5+ 1 65.0386 -0.95 + 67.0543 C5H7+ 1 67.0542 0.6 + 68.0495 C4H6N+ 1 68.0495 0.15 + 69.0699 C5H9+ 1 69.0699 0.74 + 70.0652 C4H8N+ 1 70.0651 1.18 + 71.073 C4H9N+ 1 71.073 0.49 + 72.0442 C3H6NO+ 1 72.0444 -2.41 + 72.0806 C4H10N+ 1 72.0808 -2.83 + 74.9996 C3H4Cl+ 1 74.9996 0.01 + 77.0387 C6H5+ 1 77.0386 1.58 + 79.0542 C6H7+ 1 79.0542 -0.28 + 81.0334 C5H5O+ 1 81.0335 -0.74 + 81.0699 C6H9+ 1 81.0699 0.76 + 82.0652 C5H8N+ 1 82.0651 0.44 + 83.0492 C5H7O+ 1 83.0491 0.18 + 84.0444 C4H6NO+ 1 84.0444 0.71 + 84.0806 C5H10N+ 1 84.0808 -2.39 + 91.0543 C7H7+ 1 91.0542 0.64 + 93.0572 C6H7N+ 1 93.0573 -0.58 + 93.0699 C7H9+ 1 93.0699 0.7 + 94.0651 C6H8N+ 1 94.0651 0.2 + 95.0492 C6H7O+ 2 95.0491 0.63 + 95.0855 C7H11+ 1 95.0855 -0.67 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 96.0809 C6H10N+ 1 96.0808 0.85 + 97.0522 C5H7NO+ 1 97.0522 -0.6 + 97.0647 C6H9O+ 1 97.0648 -1.02 + 98.0601 C5H8NO+ 1 98.06 0.23 + 103.0543 C8H7+ 1 103.0542 0.63 + 105.07 C8H9+ 1 105.0699 0.79 + 106.0651 C7H8N+ 1 106.0651 0 + 107.0492 C7H7O+ 2 107.0491 0.82 + 107.0856 C8H11+ 1 107.0855 0.95 + 108.0445 C6H6NO+ 1 108.0444 0.82 + 108.0808 C7H10N+ 1 108.0808 0.46 + 109.0649 C7H9O+ 2 109.0648 0.7 + 110.0601 C6H8NO+ 1 110.06 0.91 + 110.0965 C7H12N+ 1 110.0964 0.83 + 111.0441 C6H7O2+ 2 111.0441 0.24 + 111.0679 C6H9NO+ 1 111.0679 0.4 + 113.0837 C6H11NO+ 1 113.0835 1.84 + 114.0913 C6H12NO+ 1 114.0913 -0.47 + 115.0543 C9H7+ 1 115.0542 0.45 + 117.0698 C9H9+ 1 117.0699 -0.31 + 118.065 C8H8N+ 1 118.0651 -1.41 + 119.0492 C8H7O+ 2 119.0491 0.29 + 119.0856 C9H11+ 1 119.0855 0.8 + 120.0808 C8H10N+ 1 120.0808 -0.09 + 121.0649 C8H9O+ 2 121.0648 0.56 + 122.0601 C7H8NO+ 1 122.06 0.86 + 122.0967 C8H12N+ 1 122.0964 1.92 + 123.0439 C7H7O2+ 1 123.0441 -1.17 + 123.0804 C8H11O+ 2 123.0804 0 + 124.0393 C6H6NO2+ 1 124.0393 0.25 + 124.0759 C7H10NO+ 1 124.0757 1.9 + 126.055 C6H8NO2+ 1 126.055 0.67 + 129.0699 C10H9+ 1 129.0699 -0.1 + 130.0653 C9H8N+ 1 130.0651 1.23 + 131.0855 C10H11+ 1 131.0855 -0.42 + 132.0807 C9H10N+ 1 132.0808 -0.49 + 133.0647 C9H9O+ 2 133.0648 -1 + 133.1016 C10H13+ 1 133.1012 3.07 + 134.0599 C8H8NO+ 1 134.06 -1.06 + 134.0963 C9H12N+ 1 134.0964 -0.79 + 135.0805 C9H11O+ 2 135.0804 0.64 + 136.0758 C8H10NO+ 1 136.0757 0.67 + 137.0599 C8H9O2+ 2 137.0597 1.06 + 137.0834 C8H11NO+ 1 137.0835 -0.65 + 138.0551 C7H8NO2+ 1 138.055 0.88 + 138.0914 C8H12NO+ 1 138.0913 0.59 + 140.0705 C7H10NO2+ 1 140.0706 -0.95 + 142.0499 C6H8NO3+ 1 142.0499 0.24 + 143.0856 C11H11+ 1 143.0855 0.58 + 144.0809 C10H10N+ 1 144.0808 0.62 + 145.0651 C10H9O+ 2 145.0648 1.84 + 146.0599 C9H8NO+ 1 146.06 -1.27 + 147.0437 C9H7O2+ 1 147.0441 -2.55 + 147.0802 C10H11O+ 2 147.0804 -1.46 + 148.0756 C9H10NO+ 1 148.0757 -0.38 + 149.0598 C9H9O2+ 2 149.0597 0.4 + 152.0708 C8H10NO2+ 1 152.0706 0.97 + 154.0777 C12H10+ 1 154.0777 -0.13 + 158.097 C11H12N+ 1 158.0964 3.83 + 159.0807 C11H11O+ 2 159.0804 1.37 + 160.0754 C10H10NO+ 1 160.0757 -1.94 + 160.1117 C11H14N+ 1 160.1121 -2.37 + 161.0596 C10H9O2+ 2 161.0597 -0.36 + 161.0839 C10H11NO+ 1 161.0835 2.45 + 161.0963 C11H13O+ 2 161.0961 1.11 + 162.0913 C10H12NO+ 1 162.0913 -0.37 + 164.0705 C9H10NO2+ 1 164.0706 -0.37 + 166.0862 C9H12NO2+ 1 166.0863 -0.06 + 176.107 C11H14NO+ 1 176.107 0.29 + 234.149 C14H20NO2+ 1 234.1489 0.71 +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 53.0386 809479.8 60 + 55.0179 813964 60 + 55.0542 2105759 156 + 56.0495 1308350.9 97 + 57.0334 306365.4 22 + 65.0385 529487.4 39 + 67.0543 3566993 265 + 68.0495 1127110.4 83 + 69.0699 612462.2 45 + 70.0652 837636.1 62 + 71.073 324132 24 + 72.0442 529514.2 39 + 72.0806 207137 15 + 74.9996 3808126.5 283 + 77.0387 336460.6 25 + 79.0542 3753041.5 279 + 81.0334 538933.6 40 + 81.0699 2293816.5 170 + 82.0652 1543470.2 114 + 83.0492 4514343.5 336 + 84.0444 368070.8 27 + 84.0806 343880.5 25 + 91.0543 6729591.5 501 + 93.0572 519191 38 + 93.0699 5211659 388 + 94.0651 2482164.5 184 + 95.0492 3718991.8 276 + 95.0855 910761.9 67 + 96.0444 7728880.5 575 + 96.0809 560488.3 41 + 97.0522 480386.6 35 + 97.0647 506904.2 37 + 98.0601 13414907 999 + 103.0543 1557216.9 115 + 105.07 3627386.2 270 + 106.0651 281992.5 20 + 107.0492 1002256.4 74 + 107.0856 1078644.9 80 + 108.0445 472294.4 35 + 108.0808 4157837 309 + 109.0649 1422767.5 105 + 110.0601 5359742.5 399 + 110.0965 660904.6 49 + 111.0441 1499669 111 + 111.0679 1055741.8 78 + 113.0837 294041.4 21 + 114.0913 603640.2 44 + 115.0543 645117.4 48 + 117.0698 1691980.8 126 + 118.065 406128.7 30 + 119.0492 561597 41 + 119.0856 1551272.4 115 + 120.0808 1065300.9 79 + 121.0649 5950930.5 443 + 122.0601 1958560.2 145 + 122.0967 191801 14 + 123.0439 357985 26 + 123.0804 433910 32 + 124.0393 606734.6 45 + 124.0759 884938 65 + 126.055 1248431.1 92 + 129.0699 941881.5 70 + 130.0653 226576.2 16 + 131.0855 1406642.9 104 + 132.0807 594823.9 44 + 133.0647 705721.8 52 + 133.1016 598976.8 44 + 134.0599 415575.8 30 + 134.0963 509825.8 37 + 135.0805 480661.9 35 + 136.0758 4959233.5 369 + 137.0599 871473.1 64 + 137.0834 503578.9 37 + 138.0551 499116.3 37 + 138.0914 4311711 321 + 140.0705 379616.2 28 + 142.0499 1497340.5 111 + 143.0856 373658.1 27 + 144.0809 314445.4 23 + 145.0651 374172.8 27 + 146.0599 399686.3 29 + 147.0437 694607.2 51 + 147.0802 508196.3 37 + 148.0756 1424693.5 106 + 149.0598 4949294 368 + 152.0708 399976.5 29 + 154.0777 188081 14 + 158.097 233804.3 17 + 159.0807 308459.8 22 + 160.0754 517921.9 38 + 160.1117 354040.1 26 + 161.0596 366894.2 27 + 161.0839 182015.1 13 + 161.0963 279938.7 20 + 162.0913 514650.8 38 + 164.0705 2603019.5 193 + 166.0862 10503787 782 + 176.107 358092 26 + 234.149 843850.4 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317805.txt b/Eawag/MSBNK-Eawag-EQ00317805.txt new file mode 100644 index 0000000000..436bd65a5d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317805.txt @@ -0,0 +1,190 @@ +ACCESSION: MSBNK-Eawag-EQ00317805 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0005-9600000000-f745223e30ecf86030c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 1.57 + 55.0179 C3H3O+ 1 55.0178 0.75 + 55.0542 C4H7+ 1 55.0542 -0.16 + 56.0495 C3H6N+ 1 56.0495 0.26 + 57.0336 C3H5O+ 1 57.0335 2.39 + 65.0386 C5H5+ 1 65.0386 -0.25 + 67.0542 C5H7+ 1 67.0542 0.14 + 68.0495 C4H6N+ 1 68.0495 1.05 + 69.0335 C4H5O+ 1 69.0335 0.52 + 70.0651 C4H8N+ 1 70.0651 -0.89 + 74.9996 C3H4Cl+ 1 74.9996 0.01 + 77.0386 C6H5+ 1 77.0386 -0.2 + 79.0542 C6H7+ 1 79.0542 -0.18 + 80.0494 C5H6N+ 1 80.0495 -1.2 + 81.0336 C5H5O+ 1 81.0335 0.77 + 81.0574 C5H7N+ 1 81.0573 0.89 + 81.0698 C6H9+ 1 81.0699 -0.47 + 82.0652 C5H8N+ 1 82.0651 0.63 + 83.0491 C5H7O+ 1 83.0491 0 + 84.0809 C5H10N+ 1 84.0808 1.15 + 91.0542 C7H7+ 1 91.0542 0.13 + 92.0495 C6H6N+ 1 92.0495 -0.21 + 93.0574 C6H7N+ 1 93.0573 0.9 + 93.0699 C7H9+ 1 93.0699 0.54 + 94.0652 C6H8N+ 1 94.0651 0.61 + 95.0492 C6H7O+ 2 95.0491 0.23 + 95.0855 C7H11+ 1 95.0855 -0.18 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 96.0809 C6H10N+ 1 96.0808 0.93 + 97.0524 C5H7NO+ 1 97.0522 1.52 + 98.0601 C5H8NO+ 1 98.06 0.23 + 103.0543 C8H7+ 1 103.0542 0.26 + 105.0699 C8H9+ 1 105.0699 0.21 + 106.0651 C7H8N+ 1 106.0651 -0.58 + 108.0447 C6H6NO+ 1 108.0444 2.58 + 108.0808 C7H10N+ 1 108.0808 0.18 + 109.0649 C7H9O+ 2 109.0648 0.91 + 110.0601 C6H8NO+ 1 110.06 0.63 + 110.0965 C7H12N+ 1 110.0964 0.69 + 111.0441 C6H7O2+ 2 111.0441 0.45 + 111.068 C6H9NO+ 1 111.0679 0.95 + 114.0916 C6H12NO+ 1 114.0913 2.2 + 115.0541 C9H7+ 1 115.0542 -1.4 + 116.0624 C9H8+ 1 116.0621 2.86 + 117.0698 C9H9+ 1 117.0699 -0.31 + 118.0653 C8H8N+ 1 118.0651 1.11 + 119.0856 C9H11+ 1 119.0855 0.8 + 120.0444 C7H6NO+ 1 120.0444 0.1 + 121.0648 C8H9O+ 2 121.0648 0.25 + 122.06 C7H8NO+ 1 122.06 -0.39 + 124.0394 C6H6NO2+ 1 124.0393 0.62 + 124.0756 C7H10NO+ 1 124.0757 -0.56 + 126.0549 C6H8NO2+ 1 126.055 -0.66 + 128.0623 C10H8+ 1 128.0621 1.9 + 129.0698 C10H9+ 1 129.0699 -0.58 + 131.049 C9H7O+ 2 131.0491 -0.82 + 131.0857 C10H11+ 1 131.0855 1.45 + 132.0807 C9H10N+ 1 132.0808 -0.49 + 133.0649 C9H9O+ 2 133.0648 1.07 + 136.0757 C8H10NO+ 1 136.0757 0.11 + 137.0598 C8H9O2+ 2 137.0597 0.51 + 137.0837 C8H11NO+ 1 137.0835 1.02 + 138.055 C7H8NO2+ 1 138.055 0.32 + 138.0914 C8H12NO+ 1 138.0913 0.59 + 142.0498 C6H8NO3+ 1 142.0499 -0.29 + 144.0808 C10H10N+ 1 144.0808 -0.01 + 147.0442 C9H7O2+ 2 147.0441 0.88 + 148.0757 C9H10NO+ 1 148.0757 0.03 + 149.0597 C9H9O2+ 2 149.0597 -0.32 + 150.0913 C9H12NO+ 1 150.0913 -0.03 + 160.0753 C10H10NO+ 1 160.0757 -2.41 + 164.0705 C9H10NO2+ 1 164.0706 -0.56 + 166.0863 C9H12NO2+ 1 166.0863 0.31 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. + 54.0339 351023.1 28 + 55.0179 862291.4 70 + 55.0542 1765271.2 144 + 56.0495 1584008 129 + 57.0336 311927.8 25 + 65.0386 884950.5 72 + 67.0542 3349552.5 273 + 68.0495 1950009.1 159 + 69.0335 1014858.4 82 + 70.0651 822233.3 67 + 74.9996 3023551.8 247 + 77.0386 637504.4 52 + 79.0542 3748956.2 306 + 80.0494 678926.1 55 + 81.0336 733583.4 59 + 81.0574 234344.2 19 + 81.0698 1923468.5 157 + 82.0652 1699871.5 138 + 83.0491 2374208.2 193 + 84.0809 213734.2 17 + 91.0542 7123349.5 582 + 92.0495 147731.5 12 + 93.0574 781175.2 63 + 93.0699 3785060.5 309 + 94.0652 2426816.5 198 + 95.0492 3529402.2 288 + 95.0855 599635.4 48 + 96.0444 5740652.5 469 + 96.0809 307810.4 25 + 97.0524 521341.8 42 + 98.0601 12226863 999 + 103.0543 2632027.2 215 + 105.0699 2512549.8 205 + 106.0651 387293.2 31 + 108.0447 351787 28 + 108.0808 3410032.8 278 + 109.0649 768364 62 + 110.0601 3211285.2 262 + 110.0965 808594.9 66 + 111.0441 991326.6 80 + 111.068 868208.7 70 + 114.0916 342126.8 27 + 115.0541 760763.6 62 + 116.0624 249552.9 20 + 117.0698 1109742.5 90 + 118.0653 598178.6 48 + 119.0856 633166.8 51 + 120.0444 200087.1 16 + 121.0648 5891351 481 + 122.06 1286221.6 105 + 124.0394 385012.3 31 + 124.0756 670992.2 54 + 126.0549 992411.5 81 + 128.0623 718846.8 58 + 129.0698 650559.8 53 + 131.049 246153.8 20 + 131.0857 433273.7 35 + 132.0807 531819.9 43 + 133.0649 390582.6 31 + 136.0757 2077122.8 169 + 137.0598 251942.9 20 + 137.0837 169537.5 13 + 138.055 204054.8 16 + 138.0914 2168060.2 177 + 142.0498 1184532.5 96 + 144.0808 270946 22 + 147.0442 440326.7 35 + 148.0757 766800.3 62 + 149.0597 2515562.8 205 + 150.0913 131915.9 10 + 160.0753 269692 22 + 164.0705 616950.6 50 + 166.0863 2344326.8 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317806.txt b/Eawag/MSBNK-Eawag-EQ00317806.txt new file mode 100644 index 0000000000..d47258f3fb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317806.txt @@ -0,0 +1,184 @@ +ACCESSION: MSBNK-Eawag-EQ00317806 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0005-9300000000-75ad8c1fc36e365f7d86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.49 + 53.0386 C4H5+ 1 53.0386 0.75 + 54.0339 C3H4N+ 1 54.0338 1.35 + 55.0179 C3H3O+ 1 55.0178 0.89 + 55.0542 C4H7+ 1 55.0542 0.32 + 56.0495 C3H6N+ 1 56.0495 0.05 + 57.0336 C3H5O+ 1 57.0335 2.46 + 65.0386 C5H5+ 1 65.0386 0.46 + 66.0464 C5H6+ 1 66.0464 -0.74 + 67.0179 C4H3O+ 1 67.0178 0.72 + 67.0417 C4H5N+ 1 67.0417 1.09 + 67.0543 C5H7+ 1 67.0542 0.6 + 68.0495 C4H6N+ 1 68.0495 0.26 + 69.0335 C4H5O+ 1 69.0335 0.19 + 70.0652 C4H8N+ 1 70.0651 1.5 + 72.0445 C3H6NO+ 1 72.0444 0.98 + 74.9996 C3H4Cl+ 1 74.9996 0.32 + 77.0385 C6H5+ 1 77.0386 -0.89 + 79.0542 C6H7+ 1 79.0542 -0.18 + 80.0495 C5H6N+ 1 80.0495 0.04 + 81.0335 C5H5O+ 1 81.0335 0.2 + 81.0573 C5H7N+ 1 81.0573 0.04 + 81.0699 C6H9+ 1 81.0699 0.29 + 82.0652 C5H8N+ 1 82.0651 0.35 + 83.0492 C5H7O+ 1 83.0491 0.46 + 91.0543 C7H7+ 1 91.0542 0.38 + 92.0493 C6H6N+ 1 92.0495 -1.71 + 93.0574 C6H7N+ 1 93.0573 0.81 + 93.0699 C7H9+ 1 93.0699 0.37 + 94.0652 C6H8N+ 1 94.0651 0.37 + 95.0492 C6H7O+ 2 95.0491 0.39 + 95.0853 C7H11+ 1 95.0855 -1.87 + 96.0444 C5H6NO+ 1 96.0444 0.22 + 97.0522 C5H7NO+ 1 97.0522 0.03 + 98.0601 C5H8NO+ 1 98.06 0.31 + 103.0543 C8H7+ 1 103.0542 0.41 + 105.0699 C8H9+ 1 105.0699 0.43 + 107.0492 C7H7O+ 2 107.0491 0.6 + 107.0729 C7H9N+ 1 107.073 -0.38 + 107.0855 C8H11+ 1 107.0855 -0.47 + 108.0445 C6H6NO+ 1 108.0444 0.75 + 108.0808 C7H10N+ 1 108.0808 0.32 + 109.0649 C7H9O+ 2 109.0648 0.7 + 110.0601 C6H8NO+ 1 110.06 0.21 + 110.0966 C7H12N+ 1 110.0964 1.18 + 111.068 C6H9NO+ 1 111.0679 1.5 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.0622 C9H8+ 1 116.0621 1.22 + 117.0572 C8H7N+ 1 117.0573 -0.49 + 117.0698 C9H9+ 1 117.0699 -1.03 + 119.0491 C8H7O+ 2 119.0491 -0.09 + 119.0857 C9H11+ 1 119.0855 1.12 + 120.0804 C8H10N+ 1 120.0808 -2.76 + 121.0648 C8H9O+ 2 121.0648 0.25 + 122.06 C7H8NO+ 1 122.06 -0.2 + 124.0393 C6H6NO2+ 1 124.0393 0.31 + 124.0757 C7H10NO+ 1 124.0757 0.12 + 126.055 C6H8NO2+ 1 126.055 0.73 + 128.0621 C10H8+ 1 128.0621 0.59 + 129.0702 C10H9+ 1 129.0699 2.73 + 131.049 C9H7O+ 2 131.0491 -0.7 + 131.0855 C10H11+ 1 131.0855 -0.42 + 132.0807 C9H10N+ 1 132.0808 -0.49 + 136.0756 C8H10NO+ 1 136.0757 -0.34 + 138.0911 C8H12NO+ 1 138.0913 -1.62 + 141.0697 C11H9+ 1 141.0699 -1.29 + 142.0499 C6H8NO3+ 1 142.0499 0.24 + 148.0757 C9H10NO+ 1 148.0757 -0.07 + 149.0597 C9H9O2+ 2 149.0597 0.09 + 160.0757 C10H10NO+ 1 160.0757 0.35 +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 51.023 418413.1 38 + 53.0386 2869659.8 263 + 54.0339 519284.9 47 + 55.0179 883819.8 81 + 55.0542 2135096 196 + 56.0495 2494220 229 + 57.0336 188650.5 17 + 65.0386 2227713.2 204 + 66.0464 280175.9 25 + 67.0179 295680.8 27 + 67.0417 1033574.8 95 + 67.0543 3660240.5 336 + 68.0495 3110302.5 285 + 69.0335 1023096.6 94 + 70.0652 545166.2 50 + 72.0445 572335.6 52 + 74.9996 2942375.8 270 + 77.0385 859877.5 79 + 79.0542 4989822 458 + 80.0495 1082729.2 99 + 81.0335 953638 87 + 81.0573 530693 48 + 81.0699 1540202.8 141 + 82.0652 1943249.9 178 + 83.0492 1309742.6 120 + 91.0543 10277592 944 + 92.0493 231961.3 21 + 93.0574 1238435.8 113 + 93.0699 3209258.2 295 + 94.0652 2611756 240 + 95.0492 5261300 483 + 95.0853 336011.4 30 + 96.0444 5354635.5 492 + 97.0522 397188.8 36 + 98.0601 10866682 999 + 103.0543 4307011 395 + 105.0699 1785020.4 164 + 107.0492 841178.3 77 + 107.0729 232467 21 + 107.0855 280190.8 25 + 108.0445 382755.1 35 + 108.0808 2788227.5 256 + 109.0649 533983 49 + 110.0601 2141908.5 196 + 110.0966 954199.2 87 + 111.068 394934.2 36 + 115.0543 1350969.2 124 + 116.0622 453996.2 41 + 117.0572 317117.2 29 + 117.0698 731715.1 67 + 119.0491 434972.3 39 + 119.0857 275382.8 25 + 120.0804 528174.4 48 + 121.0648 4772863 438 + 122.06 782734.7 71 + 124.0393 187984 17 + 124.0757 477998 43 + 126.055 372459.5 34 + 128.0621 794392.4 73 + 129.0702 641231 58 + 131.049 366706.2 33 + 131.0855 335507.6 30 + 132.0807 346520.4 31 + 136.0756 1015786.2 93 + 138.0911 670486.1 61 + 141.0697 291601.9 26 + 142.0499 703883.6 64 + 148.0757 442086.2 40 + 149.0597 965903.7 88 + 160.0757 254676.4 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317807.txt b/Eawag/MSBNK-Eawag-EQ00317807.txt new file mode 100644 index 0000000000..8892992a97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317807.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ00317807 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0005-9100000000-03288a7578b5dab973d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.26 + 51.023 C4H3+ 1 51.0229 1.12 + 53.0022 C3HO+ 1 53.0022 -0.39 + 53.0386 C4H5+ 1 53.0386 0.75 + 54.0339 C3H4N+ 1 54.0338 0.65 + 55.0179 C3H3O+ 1 55.0178 0.54 + 55.0543 C4H7+ 1 55.0542 0.46 + 56.0495 C3H6N+ 1 56.0495 0.66 + 65.0386 C5H5+ 1 65.0386 0.22 + 66.034 C4H4N+ 1 66.0338 2.08 + 66.0464 C5H6+ 1 66.0464 -0.74 + 67.0179 C4H3O+ 1 67.0178 1.06 + 67.0417 C4H5N+ 1 67.0417 0.52 + 67.0543 C5H7+ 1 67.0542 0.71 + 68.0131 C3H2NO+ 1 68.0131 -0.29 + 68.0495 C4H6N+ 1 68.0495 0.49 + 69.0335 C4H5O+ 1 69.0335 -0.14 + 70.0288 C3H4NO+ 1 70.0287 0.64 + 74.9996 C3H4Cl+ 1 74.9996 0.11 + 77.0385 C6H5+ 1 77.0386 -0.4 + 78.0464 C6H6+ 1 78.0464 0.09 + 79.0542 C6H7+ 1 79.0542 0.2 + 80.0495 C5H6N+ 1 80.0495 -0.15 + 81.0336 C5H5O+ 2 81.0335 1.43 + 81.0573 C5H7N+ 1 81.0573 0.42 + 81.0699 C6H9+ 1 81.0699 0.85 + 82.0653 C5H8N+ 1 82.0651 1.56 + 83.0493 C5H7O+ 2 83.0491 1.65 + 91.0543 C7H7+ 1 91.0542 0.47 + 93.0574 C6H7N+ 1 93.0573 0.81 + 93.0699 C7H9+ 1 93.0699 0.46 + 94.0652 C6H8N+ 1 94.0651 0.45 + 95.0492 C6H7O+ 2 95.0491 0.23 + 96.0444 C5H6NO+ 1 96.0444 0.22 + 98.0601 C5H8NO+ 1 98.06 0.39 + 103.0542 C8H7+ 1 103.0542 0.11 + 105.0698 C8H9+ 1 105.0699 -1.02 + 106.0653 C7H8N+ 1 106.0651 2.01 + 107.0491 C7H7O+ 2 107.0491 -0.18 + 108.0808 C7H10N+ 1 108.0808 0.46 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.0621 C9H8+ 1 116.0621 0.3 + 117.0575 C8H7N+ 1 117.0573 1.47 + 117.0698 C9H9+ 1 117.0699 -0.38 + 118.0653 C8H8N+ 1 118.0651 1.24 + 121.0648 C8H9O+ 2 121.0648 -0.01 + 122.0603 C7H8NO+ 1 122.06 1.74 + 128.0621 C10H8+ 1 128.0621 -0.01 + 129.07 C10H9+ 1 129.0699 1.2 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 50.0152 317521.7 41 + 51.023 1700774.9 219 + 53.0022 340968.3 44 + 53.0386 3537267 457 + 54.0339 884975.1 114 + 55.0179 836146.6 108 + 55.0543 1937401.6 250 + 56.0495 3067040.2 396 + 65.0386 3879177.5 501 + 66.034 366831.7 47 + 66.0464 421265 54 + 67.0179 142856.3 18 + 67.0417 1406229.8 181 + 67.0543 2217053 286 + 68.0131 178358.1 23 + 68.0495 2829698 365 + 69.0335 544602.3 70 + 70.0288 211218.7 27 + 74.9996 2056840.8 265 + 77.0385 1243562.8 160 + 78.0464 459579.9 59 + 79.0542 3426935.8 442 + 80.0495 1389876.5 179 + 81.0336 697591.4 90 + 81.0573 772183.2 99 + 81.0699 646394.7 83 + 82.0653 1305400.5 168 + 83.0493 261947.5 33 + 91.0543 7731201.5 999 + 93.0574 1547798.2 200 + 93.0699 1081351.5 139 + 94.0652 1746948.4 225 + 95.0492 7272830 939 + 96.0444 3389197 437 + 98.0601 4343360.5 561 + 103.0542 3832204.2 495 + 105.0698 703165.3 90 + 106.0653 562110.7 72 + 107.0491 298008.2 38 + 108.0808 804266.1 103 + 115.0543 1909510.6 246 + 116.0621 149462.1 19 + 117.0575 316524.6 40 + 117.0698 452412.7 58 + 118.0653 398386.7 51 + 121.0648 767060.8 99 + 122.0603 183032.9 23 + 128.0621 934120.8 120 + 129.07 320711.3 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317808.txt b/Eawag/MSBNK-Eawag-EQ00317808.txt new file mode 100644 index 0000000000..edcb10c66e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317808.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ00317808 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fr2-9000000000-1de7d28416ae92f2a9c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.023 C4H3+ 1 51.0229 0.67 + 53.0022 C3HO+ 1 53.0022 -0.53 + 53.0386 C4H5+ 1 53.0386 0.75 + 54.0339 C3H4N+ 1 54.0338 0.93 + 55.0178 C3H3O+ 1 55.0178 -0.43 + 56.0495 C3H6N+ 1 56.0495 -0.15 + 63.0229 C5H3+ 1 63.0229 -0.96 + 65.0386 C5H5+ 1 65.0386 0.46 + 66.0339 C4H4N+ 1 66.0338 1.04 + 67.0417 C4H5N+ 1 67.0417 0.87 + 67.0542 C5H7+ 1 67.0542 -0.65 + 68.0131 C3H2NO+ 1 68.0131 -0.29 + 68.0495 C4H6N+ 1 68.0495 0.71 + 69.0334 C4H5O+ 1 69.0335 -1.91 + 74.9996 C3H4Cl+ 1 74.9996 -0.4 + 77.0385 C6H5+ 1 77.0386 -0.6 + 78.0464 C6H6+ 1 78.0464 0.38 + 79.0542 C6H7+ 1 79.0542 -0.18 + 80.0495 C5H6N+ 1 80.0495 0.13 + 81.0572 C5H7N+ 1 81.0573 -1 + 82.065 C5H8N+ 1 82.0651 -1.32 + 89.0386 C7H5+ 1 89.0386 -0.27 + 91.0543 C7H7+ 1 91.0542 0.47 + 92.0496 C6H6N+ 1 92.0495 0.86 + 93.0573 C6H7N+ 1 93.0573 0.4 + 94.0653 C6H8N+ 1 94.0651 2.31 + 95.0492 C6H7O+ 2 95.0491 0.55 + 96.0444 C5H6NO+ 1 96.0444 -0.34 + 102.0464 C8H6+ 1 102.0464 0.28 + 103.0542 C8H7+ 1 103.0542 -0.04 + 104.0494 C7H6N+ 1 104.0495 -0.69 + 107.0489 C7H7O+ 1 107.0491 -1.82 + 108.0809 C7H10N+ 1 108.0808 1.24 + 115.0542 C9H7+ 1 115.0542 0.19 + 117.0573 C8H7N+ 1 117.0573 -0.03 + 128.0622 C10H8+ 1 128.0621 1.07 + 130.0649 C9H8N+ 1 130.0651 -1.47 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 50.0151 977559.4 155 + 51.023 3287597.8 524 + 53.0022 453598.8 72 + 53.0386 3095534.8 493 + 54.0339 727962.8 116 + 55.0178 604468.4 96 + 56.0495 1758012.4 280 + 63.0229 296047.6 47 + 65.0386 4144345.5 660 + 66.0339 548258.3 87 + 67.0417 897424.6 143 + 67.0542 865162.9 137 + 68.0131 380902.3 60 + 68.0495 1445305.6 230 + 69.0334 281427.7 44 + 74.9996 1096764.2 174 + 77.0385 1575077 251 + 78.0464 553526.2 88 + 79.0542 1531307.9 244 + 80.0495 1600502.1 255 + 81.0572 369147.1 58 + 82.065 603293.6 96 + 89.0386 493562.7 78 + 91.0543 3802135.2 606 + 92.0496 303514 48 + 93.0573 1076113.2 171 + 94.0653 636742.6 101 + 95.0492 6265947 999 + 96.0444 1617802.6 257 + 102.0464 257095 40 + 103.0542 1221317.4 194 + 104.0494 202909.8 32 + 107.0489 177601.5 28 + 108.0809 132220.4 21 + 115.0542 1391263.1 221 + 117.0573 384848.4 61 + 128.0622 494690.1 78 + 130.0649 215330.1 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317809.txt b/Eawag/MSBNK-Eawag-EQ00317809.txt new file mode 100644 index 0000000000..5df4052eca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317809.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00317809 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.984 min +MS$FOCUSED_ION: BASE_PEAK 342.147 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-9000000000-4965943b37d3c1b1fff7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.03 + 51.023 C4H3+ 1 51.0229 0.67 + 52.0308 C4H4+ 1 52.0308 0.63 + 53.0023 C3HO+ 1 53.0022 2.13 + 53.0386 C4H5+ 1 53.0386 0.25 + 54.0338 C3H4N+ 1 54.0338 0.29 + 55.0543 C4H7+ 1 55.0542 1.09 + 56.0495 C3H6N+ 1 56.0495 0.39 + 63.0229 C5H3+ 1 63.0229 -0.11 + 65.0386 C5H5+ 1 65.0386 -0.13 + 66.0339 C4H4N+ 1 66.0338 0.69 + 66.0465 C5H6+ 1 66.0464 1.34 + 67.0417 C4H5N+ 1 67.0417 0.75 + 67.0543 C5H7+ 1 67.0542 0.6 + 68.0494 C4H6N+ 1 68.0495 -1.2 + 74.9995 C3H4Cl+ 1 74.9996 -1.41 + 75.0231 C6H3+ 1 75.0229 1.75 + 77.0385 C6H5+ 1 77.0386 -0.4 + 78.0465 C6H6+ 1 78.0464 0.68 + 79.0541 C6H7+ 1 79.0542 -1.24 + 80.0495 C5H6N+ 1 80.0495 -0.25 + 81.0574 C5H7N+ 1 81.0573 1.26 + 89.0386 C7H5+ 1 89.0386 0.16 + 91.0543 C7H7+ 1 91.0542 0.38 + 92.0495 C6H6N+ 1 92.0495 -0.21 + 93.0574 C6H7N+ 1 93.0573 0.65 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 96.0443 C5H6NO+ 1 96.0444 -1.13 + 103.0542 C8H7+ 1 103.0542 0.11 + 115.0544 C9H7+ 1 115.0542 1.84 + 130.0652 C9H8N+ 1 130.0651 0.52 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0152 1869878 376 + 51.023 4959549.5 999 + 52.0308 228443.1 46 + 53.0023 597242.1 120 + 53.0386 2213835.8 445 + 54.0338 799141.1 160 + 55.0543 300988 60 + 56.0495 766936.1 154 + 63.0229 608987 122 + 65.0386 3505522.2 706 + 66.0339 899604.1 181 + 66.0465 480261.8 96 + 67.0417 813679.5 163 + 67.0543 456944.5 92 + 68.0494 808983 162 + 74.9995 682843.7 137 + 75.0231 186715.5 37 + 77.0385 1353791.2 272 + 78.0465 520198.4 104 + 79.0541 597927.4 120 + 80.0495 1495350.8 301 + 81.0574 173234.5 34 + 89.0386 505937.2 101 + 91.0543 1856607 373 + 92.0495 219325.1 44 + 93.0574 530035.2 106 + 95.0491 4287178 863 + 96.0443 668368.8 134 + 103.0542 377803 76 + 115.0544 822995.2 165 + 130.0652 161543.2 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317851.txt b/Eawag/MSBNK-Eawag-EQ00317851.txt new file mode 100644 index 0000000000..c212ff9e67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317851.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00317851 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0005-0096000000-d6e93afad066538a284c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.9955 C3H4ClO- 1 90.9956 -1.68 + 134.0243 C7H4NO2- 1 134.0248 -3.15 + 220.097 C12H14NO3- 1 220.0979 -4.06 + 248.1292 C14H18NO3- 1 248.1292 -0.11 + 250.1446 C14H20NO3- 1 250.1449 -1 + 340.1321 C17H23ClNO4- 1 340.1321 -0.03 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 90.9955 357327.5 12 + 134.0243 337938.1 11 + 220.097 374735.5 12 + 248.1292 29336856 999 + 250.1446 672101.6 22 + 340.1321 23409208 797 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317852.txt b/Eawag/MSBNK-Eawag-EQ00317852.txt new file mode 100644 index 0000000000..67c1ae4a42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317852.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00317852 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-dcf08c25b15efff21be0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.9957 C3H4ClO- 1 90.9956 0.92 + 134.0247 C7H4NO2- 1 134.0248 -0.19 + 206.1187 C12H16NO2- 1 206.1187 0.17 + 220.0978 C12H14NO3- 1 220.0979 -0.38 + 248.1293 C14H18NO3- 1 248.1292 0.2 + 250.1448 C14H20NO3- 1 250.1449 -0.27 + 340.1325 C17H23ClNO4- 1 340.1321 1.05 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 90.9957 616981 13 + 134.0247 3399523.5 75 + 206.1187 1611611 35 + 220.0978 1559201.2 34 + 248.1293 44722284 999 + 250.1448 1491832.8 33 + 340.1325 513321.6 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317853.txt b/Eawag/MSBNK-Eawag-EQ00317853.txt new file mode 100644 index 0000000000..28cdcbb4f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317853.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00317853 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0290000000-9325a0d9277d9b32d411 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9982 C3NO- 1 65.9985 -4.57 + 92.0505 C6H6N- 1 92.0506 -1.02 + 108.0454 C6H6NO- 1 108.0455 -0.92 + 109.0291 C6H5O2- 1 109.0295 -3.67 + 110.0611 C6H8NO- 1 110.0611 -0.77 + 134.0248 C7H4NO2- 1 134.0248 0.03 + 145.0534 C9H7NO- 1 145.0533 0.81 + 153.092 C9H13O2- 2 153.0921 -0.44 + 163.064 C9H9NO2- 1 163.0639 0.8 + 165.0795 C9H11NO2- 1 165.0795 -0.24 + 176.1078 C11H14NO- 1 176.1081 -1.36 + 195.1027 C11H15O3- 2 195.1027 0.27 + 206.1185 C12H16NO2- 1 206.1187 -0.87 + 220.0978 C12H14NO3- 1 220.0979 -0.45 + 221.1184 C13H17O3- 2 221.1183 0.38 + 248.1292 C14H18NO3- 1 248.1292 -0.23 + 250.1448 C14H20NO3- 1 250.1449 -0.21 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.9982 277413.2 14 + 92.0505 198510.8 10 + 108.0454 211180.4 11 + 109.0291 223010.5 12 + 110.0611 330004.1 17 + 134.0248 3911096 210 + 145.0534 225987.8 12 + 153.092 219531.9 11 + 163.064 401068.9 21 + 165.0795 362526.5 19 + 176.1078 386196.5 20 + 195.1027 638032.1 34 + 206.1185 889301.6 47 + 220.0978 6778957.5 364 + 221.1184 943113.4 50 + 248.1292 18558196 999 + 250.1448 643297 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317854.txt b/Eawag/MSBNK-Eawag-EQ00317854.txt new file mode 100644 index 0000000000..62ecf4f45b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317854.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00317854 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1490000000-20d5cd0e83ea2c5ad315 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -1.22 + 83.0503 C5H7O- 1 83.0502 0.24 + 92.0506 C6H6N- 1 92.0506 -0.11 + 107.0504 C7H7O- 2 107.0502 1.6 + 108.0457 C6H6NO- 1 108.0455 1.55 + 109.0295 C6H5O2- 2 109.0295 0.11 + 110.061 C6H8NO- 1 110.0611 -1.46 + 120.0821 C8H10N- 1 120.0819 1.63 + 134.0247 C7H4NO2- 1 134.0248 -0.19 + 145.0534 C9H7NO- 1 145.0533 0.59 + 150.0927 C9H12NO- 1 150.0924 1.43 + 153.0922 C9H13O2- 2 153.0921 0.76 + 162.0562 C9H8NO2- 1 162.0561 1.15 + 165.0794 C9H11NO2- 1 165.0795 -0.61 + 176.1082 C11H14NO- 1 176.1081 0.63 + 178.0873 C10H12NO2- 1 178.0874 -0.05 + 195.1027 C11H15O3- 2 195.1027 -0.04 + 220.0978 C12H14NO3- 1 220.0979 -0.31 + 221.1183 C13H17O3- 2 221.1183 -0.24 + 233.1057 C13H15NO3- 1 233.1057 -0.22 + 248.1292 C14H18NO3- 1 248.1292 -0.23 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 65.9985 1013069.2 103 + 83.0503 237764.5 24 + 92.0506 343904.2 35 + 107.0504 138759.4 14 + 108.0457 252036.6 25 + 109.0295 707647.6 72 + 110.061 156672.2 16 + 120.0821 250165.1 25 + 134.0247 3480706.2 356 + 145.0534 140822.7 14 + 150.0927 306190.7 31 + 153.0922 390334.2 39 + 162.0562 296495.8 30 + 165.0794 494339.6 50 + 176.1082 165769.6 16 + 178.0873 144337.5 14 + 195.1027 551023.9 56 + 220.0978 9752336 999 + 221.1183 379456.7 38 + 233.1057 221021.7 22 + 248.1292 3126173 320 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317855.txt b/Eawag/MSBNK-Eawag-EQ00317855.txt new file mode 100644 index 0000000000..d26805b63e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317855.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00317855 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00e9-4890000000-ae41f3b5ef31a17dbece +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.41 + 66.035 C4H4N- 1 66.0349 0.61 + 82.0298 C4H4NO- 1 82.0298 -0.24 + 83.0502 C5H7O- 1 83.0502 -0.67 + 92.0506 C6H6N- 1 92.0506 0.05 + 108.0454 C6H6NO- 1 108.0455 -0.85 + 109.0296 C6H5O2- 2 109.0295 0.67 + 120.0091 C6H2NO2- 1 120.0091 -0.07 + 120.0453 C7H6NO- 1 120.0455 -1.22 + 120.0821 C8H10N- 1 120.0819 2.01 + 134.0247 C7H4NO2- 1 134.0248 -0.08 + 162.0557 C9H8NO2- 1 162.0561 -2.33 + 165.0788 C9H11NO2- 1 165.0795 -4.22 + 178.0872 C10H12NO2- 1 178.0874 -0.74 + 220.0979 C12H14NO3- 1 220.0979 -0.24 + 233.1059 C13H15NO3- 1 233.1057 0.57 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.9985 1991310.6 321 + 66.035 286072.7 46 + 82.0298 254116.6 40 + 83.0502 127272.8 20 + 92.0506 325083.6 52 + 108.0454 116957 18 + 109.0296 810204.8 130 + 120.0091 537399.6 86 + 120.0453 133560.1 21 + 120.0821 172549.9 27 + 134.0247 3130457.5 504 + 162.0557 203436.4 32 + 165.0788 137752.1 22 + 178.0872 421849.1 68 + 220.0979 6194965.5 999 + 233.1059 97040.7 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317856.txt b/Eawag/MSBNK-Eawag-EQ00317856.txt new file mode 100644 index 0000000000..81f897ce0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317856.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00317856 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00si-6930000000-6c266861bf46a221e4cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0344 C3H5O- 1 57.0346 -3.73 + 65.9985 C3NO- 1 65.9985 -0.29 + 66.0349 C4H4N- 1 66.0349 -0.43 + 67.0188 C4H3O- 1 67.0189 -1.4 + 82.0296 C4H4NO- 1 82.0298 -2.29 + 92.0505 C6H6N- 1 92.0506 -0.94 + 94.0299 C5H4NO- 1 94.0298 0.94 + 109.0295 C6H5O2- 2 109.0295 -0.17 + 120.0092 C6H2NO2- 1 120.0091 0.57 + 120.0455 C7H6NO- 1 120.0455 0.5 + 120.0818 C8H10N- 1 120.0819 -0.91 + 134.0248 C7H4NO2- 1 134.0248 0.15 + 135.0328 C7H5NO2- 1 135.0326 1.41 + 178.0875 C10H12NO2- 1 178.0874 0.55 + 220.0979 C12H14NO3- 1 220.0979 -0.17 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0344 49525.4 15 + 65.9985 2914354 910 + 66.0349 218462.5 68 + 67.0188 106350.8 33 + 82.0296 139812 43 + 92.0505 286186 89 + 94.0299 49878.5 15 + 109.0295 613323.9 191 + 120.0092 996828 311 + 120.0455 67452 21 + 120.0818 89820 28 + 134.0248 3197702 999 + 135.0328 207895.8 64 + 178.0875 321021.3 100 + 220.0979 2076757.9 648 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317857.txt b/Eawag/MSBNK-Eawag-EQ00317857.txt new file mode 100644 index 0000000000..4868353cf8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317857.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00317857 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-9600000000-6138096c2a91abc743a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 0.05 + 67.019 C4H3O- 1 67.0189 0.19 + 120.0091 C6H2NO2- 1 120.0091 0.38 + 134.0248 C7H4NO2- 1 134.0248 0.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.9985 5039839 999 + 67.019 103591.9 20 + 120.0091 1265636.5 250 + 134.0248 2662152.2 527 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317858.txt b/Eawag/MSBNK-Eawag-EQ00317858.txt new file mode 100644 index 0000000000..e5cf4bc292 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317858.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00317858 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-d1f7e21efbd76cdd7444 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -3.21 + 65.9985 C3NO- 1 65.9985 0.05 + 120.009 C6H2NO2- 1 120.0091 -0.89 + 134.0247 C7H4NO2- 1 134.0248 -0.31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 50.0035 142085.7 25 + 65.9985 5547510 999 + 120.009 440087.8 79 + 134.0247 657546.9 118 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317859.txt b/Eawag/MSBNK-Eawag-EQ00317859.txt new file mode 100644 index 0000000000..e957776baa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317859.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00317859 +RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3178 +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.1393859 +CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3 +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38772537 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min +MS$FOCUSED_ION: BASE_PEAK 340.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-f2f58ffc38b84608fabd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.3 + 65.9985 C3NO- 1 65.9985 0.17 + 120.0095 C6H2NO2- 1 120.0091 3.56 + 134.0251 C7H4NO2- 1 134.0248 2.77 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 50.0035 167544.6 32 + 65.9985 5225864 999 + 120.0095 120626.1 23 + 134.0251 128451.3 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317951.txt b/Eawag/MSBNK-Eawag-EQ00317951.txt new file mode 100644 index 0000000000..f8f78f9664 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317951.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00317951 +RECORD_TITLE: Terbacil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3179 +CH$NAME: Terbacil +CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13ClN2O2 +CH$EXACT_MASS: 216.0665553 +CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C +CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +CH$LINK: CAS 5902-51-2 +CH$LINK: CHEBI 9447 +CH$LINK: KEGG C10963 +CH$LINK: PUBCHEM CID:22188 +CH$LINK: INCHIKEY NBQCNZYJJMBDKY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20830 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.395 min +MS$FOCUSED_ION: BASE_PEAK 215.0594 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174857755.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0490000000-a385c39f5b0d612924da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.9967 C5H4ClN2O2- 1 158.9967 -0.03 + 215.0594 C9H12ClN2O2- 1 215.0593 0.61 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 158.9967 30750384 474 + 215.0594 64694084 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317952.txt b/Eawag/MSBNK-Eawag-EQ00317952.txt new file mode 100644 index 0000000000..5e2a34da1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317952.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00317952 +RECORD_TITLE: Terbacil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3179 +CH$NAME: Terbacil +CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13ClN2O2 +CH$EXACT_MASS: 216.0665553 +CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C +CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +CH$LINK: CAS 5902-51-2 +CH$LINK: CHEBI 9447 +CH$LINK: KEGG C10963 +CH$LINK: PUBCHEM CID:22188 +CH$LINK: INCHIKEY NBQCNZYJJMBDKY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20830 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.395 min +MS$FOCUSED_ION: BASE_PEAK 215.0594 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174857755.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aor-0960000000-ed62339b8aad19622cb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.9967 C5H4ClN2O2- 1 158.9967 -0.03 + 215.0594 C9H12ClN2O2- 1 215.0593 0.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 158.9967 53143376 999 + 215.0594 36741712 690 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317953.txt b/Eawag/MSBNK-Eawag-EQ00317953.txt new file mode 100644 index 0000000000..422c6a416c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317953.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00317953 +RECORD_TITLE: Terbacil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3179 +CH$NAME: Terbacil +CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13ClN2O2 +CH$EXACT_MASS: 216.0665553 +CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C +CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +CH$LINK: CAS 5902-51-2 +CH$LINK: CHEBI 9447 +CH$LINK: KEGG C10963 +CH$LINK: PUBCHEM CID:22188 +CH$LINK: INCHIKEY NBQCNZYJJMBDKY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20830 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.395 min +MS$FOCUSED_ION: BASE_PEAK 215.0594 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174857755.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-fff24ec44c7f096dbae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.991 C4H3ClNO- 1 115.9909 0.97 + 158.9966 C5H4ClN2O2- 1 158.9967 -0.32 + 215.0593 C9H12ClN2O2- 1 215.0593 0.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 115.991 883081.5 14 + 158.9966 62987932 999 + 215.0593 6027347 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317954.txt b/Eawag/MSBNK-Eawag-EQ00317954.txt new file mode 100644 index 0000000000..d7a4fbc06d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317954.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00317954 +RECORD_TITLE: Terbacil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3179 +CH$NAME: Terbacil +CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13ClN2O2 +CH$EXACT_MASS: 216.0665553 +CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C +CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +CH$LINK: CAS 5902-51-2 +CH$LINK: CHEBI 9447 +CH$LINK: KEGG C10963 +CH$LINK: PUBCHEM CID:22188 +CH$LINK: INCHIKEY NBQCNZYJJMBDKY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20830 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.395 min +MS$FOCUSED_ION: BASE_PEAK 215.0594 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174857755.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-0cb4bbaa4cde45dab5d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9725 C2ClN- 1 72.9725 0.17 + 74.9642 C2ClO- 1 74.9643 -1.18 + 115.9909 C4H3ClNO- 2 115.9909 0.25 + 158.9967 C5H4ClN2O2- 1 158.9967 -0.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.9725 591058.6 21 + 74.9642 603664.2 22 + 115.9909 1083626.1 39 + 158.9967 27177432 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00317955.txt b/Eawag/MSBNK-Eawag-EQ00317955.txt new file mode 100644 index 0000000000..15a1aa8d61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00317955.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00317955 +RECORD_TITLE: Terbacil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3179 +CH$NAME: Terbacil +CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13ClN2O2 +CH$EXACT_MASS: 216.0665553 +CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C +CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +CH$LINK: CAS 5902-51-2 +CH$LINK: CHEBI 9447 +CH$LINK: KEGG C10963 +CH$LINK: PUBCHEM CID:22188 +CH$LINK: INCHIKEY NBQCNZYJJMBDKY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20830 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.395 min +MS$FOCUSED_ION: BASE_PEAK 215.0594 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174857755.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-2900000000-758964fde14deca85e7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9724 C2ClN- 1 72.9725 -0.56 + 73.9803 C2HClN- 1 73.9803 0.17 + 74.9643 C2ClO- 1 74.9643 0.24 + 115.9908 C4H3ClNO- 2 115.9909 -0.21 + 158.9966 C5H4ClN2O2- 1 158.9967 -0.23 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.9724 786496.1 117 + 73.9803 265914.9 39 + 74.9643 845762.3 126 + 115.9908 575458.1 86 + 158.9966 6673217.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320801.txt b/Eawag/MSBNK-Eawag-EQ00320801.txt new file mode 100644 index 0000000000..8e87ef8106 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320801.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00320801 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-29f5a2d3a92a595e9948 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.24 + 71.0855 C5H11+ 1 71.0855 -0.3 + 207.0319 C10H8ClN2O+ 2 207.032 -0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 1516717.4 21 + 71.0855 2627293 37 + 207.0319 69697296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320802.txt b/Eawag/MSBNK-Eawag-EQ00320802.txt new file mode 100644 index 0000000000..b9f3b2369e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320802.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00320802 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1090000000-1367bb0cbc5a2c32e048 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.17 + 69.0699 C5H9+ 1 69.0699 -0.26 + 71.0855 C5H11+ 1 71.0855 -0.09 + 207.0319 C10H8ClN2O+ 2 207.032 -0.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0699 9200223 88 + 69.0699 2330990.2 22 + 71.0855 9664197 92 + 207.0319 103933640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320803.txt b/Eawag/MSBNK-Eawag-EQ00320803.txt new file mode 100644 index 0000000000..f8a81c4db1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320803.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00320803 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-2090000000-4bc1e3abe149439c618b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.38 + 68.0131 C3H2NO+ 1 68.0131 0.15 + 69.0699 C5H9+ 1 69.0699 0.51 + 71.0856 C5H11+ 1 71.0855 0.34 + 104.0495 C7H6N+ 1 104.0495 0.19 + 207.032 C10H8ClN2O+ 2 207.032 0.12 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 10732088 121 + 68.0131 1232867.8 14 + 69.0699 3250452.8 36 + 71.0856 7487257.5 85 + 104.0495 5696098.5 64 + 207.032 87880840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320804.txt b/Eawag/MSBNK-Eawag-EQ00320804.txt new file mode 100644 index 0000000000..f36b851f08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320804.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00320804 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-5590000000-07458ede9a6491cded6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.82 + 55.0542 C4H7+ 1 55.0542 0.05 + 57.0699 C4H9+ 1 57.0699 0.38 + 61.9792 CHClN+ 1 61.9792 0.51 + 68.0131 C3H2NO+ 1 68.0131 0.04 + 69.0699 C5H9+ 1 69.0699 0.18 + 71.0855 C5H11+ 1 71.0855 0.13 + 77.0385 C6H5+ 1 77.0386 -0.4 + 95.0492 C6H7O+ 2 95.0491 0.23 + 103.9898 C3H3ClNO+ 1 103.9898 0.33 + 104.0495 C7H6N+ 1 104.0495 0.19 + 105.0448 C6H5N2+ 1 105.0447 1.06 + 126.0464 C10H6+ 2 126.0464 -0.17 + 143.0602 C9H7N2+ 1 143.0604 -1.08 + 161.0154 C10H6Cl+ 1 161.0153 1.18 + 179.0371 C9H8ClN2+ 2 179.0371 0.16 + 207.032 C10H8ClN2O+ 2 207.032 0.12 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0386 1337098 33 + 55.0542 571221.8 14 + 57.0699 7096608.5 177 + 61.9792 551790.6 13 + 68.0131 6943906.5 173 + 69.0699 2242964.2 56 + 71.0855 3008696 75 + 77.0385 700276.8 17 + 95.0492 3993861 99 + 103.9898 1846672.1 46 + 104.0495 17041918 425 + 105.0448 1155028 28 + 126.0464 700969.8 17 + 143.0602 451300.7 11 + 161.0154 913232.1 22 + 179.0371 2053910.8 51 + 207.032 39970416 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320805.txt b/Eawag/MSBNK-Eawag-EQ00320805.txt new file mode 100644 index 0000000000..06b242cce2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320805.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00320805 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-1000-9620000000-53f47e0de3b1d2e18acb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.48 + 51.0229 C4H3+ 1 51.0229 -0.23 + 53.0023 C3HO+ 1 53.0022 2.35 + 53.0386 C4H5+ 1 53.0386 0.1 + 57.0699 C4H9+ 1 57.0699 0.11 + 61.9792 CHClN+ 1 61.9792 -0.11 + 68.0131 C3H2NO+ 1 68.0131 0.04 + 69.0699 C5H9+ 1 69.0699 0.4 + 71.0855 C5H11+ 1 71.0855 -0.09 + 77.0385 C6H5+ 1 77.0386 -1.59 + 81.0335 C5H5O+ 1 81.0335 0.11 + 95.0492 C6H7O+ 2 95.0491 0.23 + 103.9897 C3H3ClNO+ 2 103.9898 -0.18 + 104.0495 C7H6N+ 1 104.0495 -0.03 + 105.0447 C6H5N2+ 1 105.0447 0.05 + 115.0541 C9H7+ 2 115.0542 -1.21 + 116.0495 C8H6N+ 1 116.0495 0.26 + 126.0465 C10H6+ 1 126.0464 0.49 + 138.0106 C7H5ClN+ 2 138.0105 0.68 + 143.0605 C9H7N2+ 1 143.0604 0.94 + 179.037 C9H8ClN2+ 2 179.0371 -0.52 + 207.032 C10H8ClN2O+ 2 207.032 -0.03 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.0152 182532.6 11 + 51.0229 513624 31 + 53.0023 165637.4 10 + 53.0386 3293590 203 + 57.0699 4424595.5 272 + 61.9792 1312947.6 80 + 68.0131 14990496 924 + 69.0699 961392.8 59 + 71.0855 906448.8 55 + 77.0385 1200620.6 74 + 81.0335 189160.8 11 + 95.0492 10925952 673 + 103.9897 2535884.8 156 + 104.0495 16195832 999 + 105.0447 2604097.5 160 + 115.0541 484420.5 29 + 116.0495 376955.8 23 + 126.0465 2278401 140 + 138.0106 829932.6 51 + 143.0605 459091.2 28 + 179.037 1857408.9 114 + 207.032 11111626 685 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320806.txt b/Eawag/MSBNK-Eawag-EQ00320806.txt new file mode 100644 index 0000000000..ecc5596da6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320806.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00320806 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gba-9300000000-ae70b7dff42f8243be04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.22 + 53.0386 C4H5+ 1 53.0386 0.03 + 55.0542 C4H7+ 1 55.0542 0.12 + 57.0699 C4H9+ 1 57.0699 -0.43 + 61.9792 CHClN+ 1 61.9792 -0.17 + 68.0131 C3H2NO+ 1 68.0131 -0.07 + 69.0699 C5H9+ 1 69.0699 -0.37 + 77.0385 C6H5+ 1 77.0386 -0.89 + 81.0336 C5H5O+ 2 81.0335 1.24 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 103.9897 C3H3ClNO+ 2 103.9898 -0.25 + 104.0495 C7H6N+ 1 104.0495 -0.18 + 105.0447 C6H5N2+ 1 105.0447 0.19 + 115.0544 C9H7+ 1 115.0542 1.65 + 116.0498 C8H6N+ 1 116.0495 2.49 + 117.0572 C8H7N+ 1 117.0573 -1.27 + 126.0463 C10H6+ 2 126.0464 -0.41 + 143.0607 C9H7N2+ 1 143.0604 2.12 + 161.0159 C10H6Cl+ 1 161.0153 3.74 + 207.0318 C10H8ClN2O+ 2 207.032 -0.69 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.0229 1216038 62 + 53.0386 4147270.8 213 + 55.0542 617313.7 31 + 57.0699 2673028.8 137 + 61.9792 2285157 117 + 68.0131 19418880 999 + 69.0699 472793.9 24 + 77.0385 2109364.5 108 + 81.0336 311292.4 16 + 95.0491 13184658 678 + 103.9897 1332355.1 68 + 104.0495 8271391.5 425 + 105.0447 3763066 193 + 115.0544 481019 24 + 116.0498 463607.8 23 + 117.0572 275717.8 14 + 126.0463 3791631.5 195 + 143.0607 480494.6 24 + 161.0159 225048 11 + 207.0318 1875703 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320807.txt b/Eawag/MSBNK-Eawag-EQ00320807.txt new file mode 100644 index 0000000000..4adf581a11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320807.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00320807 +RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3208 +CH$NAME: Pyridate +CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H23ClN2O2S +CH$EXACT_MASS: 378.1168767 +CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +CH$LINK: CAS 55512-33-9 +CH$LINK: CHEBI 81971 +CH$LINK: KEGG C18803 +CH$LINK: PUBCHEM CID:41463 +CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37831 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.445 min +MS$FOCUSED_ION: BASE_PEAK 379.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-9100000000-3f700324ec9830a3d52a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.72 + 51.023 C4H3+ 1 51.0229 0.52 + 53.0386 C4H5+ 1 53.0386 0.54 + 55.0178 C3H3O+ 1 55.0178 -1.19 + 55.0542 C4H7+ 1 55.0542 -0.09 + 57.07 C4H9+ 1 57.0699 1.65 + 61.9792 CHClN+ 1 61.9792 0.14 + 65.0386 C5H5+ 1 65.0386 0.93 + 68.0131 C3H2NO+ 1 68.0131 0.15 + 76.0307 C6H4+ 1 76.0308 -1.23 + 77.0385 C6H5+ 1 77.0386 -0.89 + 81.0335 C5H5O+ 1 81.0335 0.02 + 89.0387 C7H5+ 1 89.0386 1.18 + 95.0492 C6H7O+ 2 95.0491 0.31 + 103.9898 C3H3ClNO+ 2 103.9898 0.19 + 104.0494 C7H6N+ 1 104.0495 -0.69 + 105.0448 C6H5N2+ 1 105.0447 0.77 + 115.0541 C9H7+ 2 115.0542 -0.94 + 117.0576 C8H7N+ 1 117.0573 2.84 + 126.0464 C10H6+ 1 126.0464 0.07 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0151 1110812.8 76 + 51.023 3039607 209 + 53.0386 3145956.8 216 + 55.0178 187433.4 12 + 55.0542 251076.1 17 + 57.07 465398 32 + 61.9792 2110502 145 + 65.0386 147575.8 10 + 68.0131 14496746 999 + 76.0307 191307.2 13 + 77.0385 2459987 169 + 81.0335 247828.7 17 + 89.0387 282921.7 19 + 95.0492 9115495 628 + 103.9898 261872.1 18 + 104.0494 1265437.8 87 + 105.0448 2584066.2 178 + 115.0541 602093.6 41 + 117.0576 155727.5 10 + 126.0464 3408867.2 234 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320901.txt b/Eawag/MSBNK-Eawag-EQ00320901.txt new file mode 100644 index 0000000000..020000f835 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320901.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00320901 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0009000000-572854957d7034600f21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 306.9959 C10H7Cl2F2N4O+ 2 306.9959 -0.29 + 308.0035 C10H8Cl2F2N4O+ 1 308.0038 -0.92 + 386.9891 C11H11Cl2F2N4O3S+ 1 386.9891 -0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 306.9959 1122890.8 23 + 308.0035 644690.4 13 + 386.9891 47216288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320902.txt b/Eawag/MSBNK-Eawag-EQ00320902.txt new file mode 100644 index 0000000000..88c37df83a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320902.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00320902 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0029000000-169537cd3cd4cec4c86d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0306 C3H4F2N+ 2 92.0306 -0.89 + 178.0165 C8H5ClN3+ 4 178.0167 -0.78 + 198.9461 C7HCl2N2O+ 1 198.946 0.42 + 213.9932 C6F2N4O3+ 6 213.9933 -0.37 + 245.9631 C8H3Cl2FN3O+ 6 245.9632 -0.3 + 246.9708 C8H4Cl2FN3O+ 5 246.971 -0.9 + 271.019 C7H11ClFN3O3S+ 3 271.0188 0.55 + 273.0347 C10H8ClF2N4O+ 1 273.0349 -0.74 + 279.9848 C6H11Cl2FN2O3S+ 4 279.9846 0.73 + 289.0296 C10H8ClF2N4O2+ 1 289.0298 -0.76 + 306.9957 C10H7Cl2F2N4O+ 2 306.9959 -0.69 + 308.0035 C10H8Cl2F2N4O+ 1 308.0038 -0.82 + 325.0065 C10H9Cl2F2N4O2+ 1 325.0065 -0.11 + 336.9919 C10H11Cl2N4O3S+ 1 336.9923 -1.2 + 386.9891 C11H11Cl2F2N4O3S+ 1 386.9891 -0.22 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 92.0306 286895.5 14 + 178.0165 1195327.5 61 + 198.9461 614810.3 31 + 213.9932 854055.7 44 + 245.9631 724841.6 37 + 246.9708 201641.6 10 + 271.019 1618680.5 83 + 273.0347 2707605.5 139 + 279.9848 1589380.9 82 + 289.0296 2648599.2 136 + 306.9957 19331498 999 + 308.0035 8625796 445 + 325.0065 1056660.2 54 + 336.9919 1267374.6 65 + 386.9891 10447600 539 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320903.txt b/Eawag/MSBNK-Eawag-EQ00320903.txt new file mode 100644 index 0000000000..211fbd17eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320903.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ00320903 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05i0-0982000000-7439f09a1803b50c3465 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0036 C2HFNO+ 1 74.0037 -1.07 + 92.0306 C3H4F2N+ 2 92.0306 -0.47 + 136.9899 C6H2ClN2+ 1 136.9901 -1.44 + 139.0058 C6H4ClN2+ 5 139.0058 0.38 + 145.9558 C5H2Cl2N+ 3 145.9559 -0.41 + 149.0394 C4H5F2N3O+ 4 149.0395 -0.53 + 155.0005 C6H4ClN2O+ 5 155.0007 -1.06 + 157.9558 C6H2Cl2N+ 4 157.9559 -0.44 + 160.9664 C8ClNO+ 3 160.9663 0.77 + 163.9663 Cl2FH3N4O+ 6 163.9662 0.58 + 172.9667 C6H3Cl2N2+ 5 172.9668 -0.68 + 173.9744 C9HClNO+ 6 173.9741 1.78 + 178.0165 C8H5ClN3+ 4 178.0167 -1.04 + 186.9822 C7H5Cl2N2+ 8 186.9824 -1.15 + 198.9459 C7HCl2N2O+ 1 198.946 -0.73 + 212.0021 C5H9ClN2O3S+ 6 212.0017 1.9 + 213.9931 C6F2N4O3+ 6 213.9933 -0.73 + 223.038 C9H8ClN4O+ 2 223.0381 -0.69 + 232.0082 C8H5ClF2N3O+ 6 232.0084 -0.57 + 246.971 C8H4Cl2FN3O+ 7 246.971 0.21 + 256.9988 C9H7Cl2N4O+ 2 256.9991 -1.32 + 258.0069 C9H8Cl2N4O+ 3 258.007 -0.17 + 271.019 C7H11ClFN3O3S+ 3 271.0188 0.66 + 272.0268 C10H7ClF2N4O+ 2 272.0271 -1.04 + 273.0346 C10H8ClF2N4O+ 1 273.0349 -1.08 + 279.9848 C6H11Cl2FN2O3S+ 4 279.9846 0.62 + 286.9894 C7H11Cl2N3O3S+ 3 286.9893 0.32 + 289.0297 C10H8ClF2N4O2+ 1 289.0298 -0.55 + 306.9957 C10H7Cl2F2N4O+ 2 306.9959 -0.89 + 308.0036 C10H8Cl2F2N4O+ 1 308.0038 -0.62 + 336.992 C10H11Cl2N4O3S+ 1 336.9923 -0.93 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 74.0036 676908.3 73 + 92.0306 872008.2 94 + 136.9899 228397.3 24 + 139.0058 241779.1 26 + 145.9558 365702.2 39 + 149.0394 450125.1 48 + 155.0005 2065131.8 224 + 157.9558 1155181.2 125 + 160.9664 125050.1 13 + 163.9663 1354696.2 147 + 172.9667 1773569 192 + 173.9744 1047948.2 114 + 178.0165 5938806.5 646 + 186.9822 4795358.5 521 + 198.9459 2545700.5 276 + 212.0021 98296.9 10 + 213.9931 2102177.5 228 + 223.038 268601.2 29 + 232.0082 571447.4 62 + 246.971 359734.1 39 + 256.9988 256472.6 27 + 258.0069 973978.6 105 + 271.019 1597846.9 173 + 272.0268 612754.9 66 + 273.0346 9182868 999 + 279.9848 3832713.5 416 + 286.9894 1344125.5 146 + 289.0297 435695.6 47 + 306.9957 3129139.5 340 + 308.0036 1744937.4 189 + 336.992 390782.3 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320904.txt b/Eawag/MSBNK-Eawag-EQ00320904.txt new file mode 100644 index 0000000000..e3aff4ce5d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320904.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ00320904 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08ms-0920000000-60cd208942dae48cdf14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.79 + 74.0036 C2HFNO+ 1 74.0037 -1.28 + 92.0306 C3H4F2N+ 2 92.0306 -0.56 + 99.0426 C3H5N3O+ 1 99.0427 -1.13 + 99.995 C4H3ClN+ 1 99.9949 0.97 + 101.0135 C6HN2+ 1 101.0134 0.44 + 102.0105 C4H5ClN+ 2 102.0105 -0.52 + 109.9792 C5HClN+ 2 109.9792 -0.31 + 111.9949 C5H3ClN+ 4 111.9949 0.06 + 119.0239 C6H3N2O+ 2 119.024 -0.88 + 127.0056 C5H4ClN2+ 4 127.0058 -1.31 + 127.9896 ClFH2N4O+ 4 127.9896 0.15 + 133.9557 C4H2Cl2N+ 1 133.9559 -1.16 + 136.99 C6H2ClN2+ 1 136.9901 -0.77 + 139.0057 C6H4ClN2+ 4 139.0058 -0.5 + 145.9558 C5H2Cl2N+ 2 145.9559 -0.52 + 146.0001 ClFH4N4O2+ 6 146.0001 0.1 + 146.9635 Cl2FH2N4+ 4 146.9635 0.24 + 149.0395 C4H5F2N3O+ 5 149.0395 -0.12 + 155.0005 C6H4ClN2O+ 5 155.0007 -0.96 + 157.9558 C6H2Cl2N+ 3 157.9559 -0.63 + 163.9663 Cl2FH3N4O+ 5 163.9662 0.12 + 170.9514 C6HCl2N2+ 2 170.9511 1.33 + 172.9667 C6H3Cl2N2+ 5 172.9668 -0.68 + 173.9521 C6ClFO3+ 4 173.9515 3.76 + 173.9745 C9HClNO+ 6 173.9741 2.05 + 175.9666 C6H4Cl2NO+ 6 175.9664 0.71 + 178.0165 C8H5ClN3+ 4 178.0167 -1.04 + 180.0322 C8H7ClN3+ 3 180.0323 -0.4 + 181.0033 C10HN2O2+ 2 181.0033 0.16 + 181.0402 C11H5N2O+ 3 181.0396 3.15 + 182.0114 C7H5ClN3O+ 4 182.0116 -1.16 + 186.9822 C7H5Cl2N2+ 8 186.9824 -1.24 + 188.9619 C9ClNO2+ 4 188.9612 3.62 + 198.9459 C7HCl2N2O+ 1 198.946 -0.88 + 200.9616 C10ClNO2+ 4 200.9612 1.83 + 212.002 C5H9ClN2O3S+ 7 212.0017 1.46 + 218.9526 C8ClN4S+ 5 218.9527 -0.21 + 223.0379 C9H8ClN4O+ 2 223.0381 -0.83 + 232.0082 C8H5ClF2N3O+ 6 232.0084 -0.71 + 245.963 C8H3Cl2FN3O+ 5 245.9632 -0.68 + 256.9993 C9H7Cl2N4O+ 4 256.9991 0.7 + 258.0069 C9H8Cl2N4O+ 3 258.007 -0.29 + 271.0188 C7H11ClFN3O3S+ 3 271.0188 -0.13 + 272.027 C10H7ClF2N4O+ 1 272.0271 -0.48 + 273.0346 C10H8ClF2N4O+ 1 273.0349 -1.08 + 279.9847 C6H11Cl2FN2O3S+ 4 279.9846 0.51 + 306.9961 C10H7Cl2F2N4O+ 1 306.9959 0.41 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 61.9792 198827.8 21 + 74.0036 955490.7 104 + 92.0306 874372.4 96 + 99.0426 314078.2 34 + 99.995 100596.7 11 + 101.0135 277607.6 30 + 102.0105 174003.2 19 + 109.9792 1069794.5 117 + 111.9949 346166.1 38 + 119.0239 99069.6 10 + 127.0056 224401 24 + 127.9896 574888.1 63 + 133.9557 125452.6 13 + 136.99 1768542.2 194 + 139.0057 2788579.5 306 + 145.9558 2915734.8 320 + 146.0001 1313023.8 144 + 146.9635 136564.2 14 + 149.0395 472817.9 51 + 155.0005 6183841.5 679 + 157.9558 2273431.5 249 + 163.9663 9096111 999 + 170.9514 145266.1 15 + 172.9667 2711926.2 297 + 173.9521 285285.8 31 + 173.9745 1824271.9 200 + 175.9666 237697.6 26 + 178.0165 2451825.8 269 + 180.0322 182014.3 19 + 181.0033 108576.9 11 + 181.0402 121353.1 13 + 182.0114 2344722.2 257 + 186.9822 4851091.5 532 + 188.9619 180335 19 + 198.9459 2683319.5 294 + 200.9616 249082.4 27 + 212.002 314733.4 34 + 218.9526 273337.6 30 + 223.0379 1502261.5 164 + 232.0082 3673745.2 403 + 245.963 567293.4 62 + 256.9993 282548.4 31 + 258.0069 533863.2 58 + 271.0188 131588.1 14 + 272.027 543286.6 59 + 273.0346 4440329.5 487 + 279.9847 687515.3 75 + 306.9961 94768.3 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320905.txt b/Eawag/MSBNK-Eawag-EQ00320905.txt new file mode 100644 index 0000000000..9e6ec082fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320905.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ00320905 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bua-0900000000-dc10fc7db036f61d9864 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.48 + 68.013 C3H2NO+ 1 68.0131 -1.08 + 72.9839 C3H2Cl+ 1 72.984 -0.96 + 74.0036 C2HFNO+ 1 74.0037 -0.97 + 75.0105 C5HN+ 2 75.0104 1.38 + 76.0181 C5H2N+ 2 76.0182 -0.79 + 82.9449 CHCl2+ 1 82.945 -0.7 + 84.9839 C4H2Cl+ 1 84.984 -0.78 + 92.0306 C3H4F2N+ 2 92.0306 -0.14 + 97.9792 C4HClN+ 1 97.9792 0.04 + 99.0427 C3H5N3O+ 1 99.0427 -0.51 + 99.9946 C4H3ClN+ 2 99.9949 -2.16 + 101.0134 C6HN2+ 1 101.0134 -0.69 + 102.0104 C4H5ClN+ 2 102.0105 -1.27 + 103.029 C6H3N2+ 1 103.0291 -0.58 + 106.9449 C3HCl2+ 1 106.945 -0.8 + 109.9792 C5HClN+ 2 109.9792 -0.38 + 111.9948 C5H3ClN+ 4 111.9949 -0.28 + 119.024 C6H3N2O+ 2 119.024 -0.11 + 121.0396 C6H5N2O+ 2 121.0396 -0.72 + 127.0059 C5H4ClN2+ 4 127.0058 0.97 + 130.0055 C5H5ClNO+ 6 130.0054 0.29 + 133.9557 C4H2Cl2N+ 1 133.9559 -1.61 + 136.9901 C6H2ClN2+ 1 136.9901 -0.32 + 139.0057 C6H4ClN2+ 5 139.0058 -0.28 + 145.9558 C5H2Cl2N+ 2 145.9559 -0.52 + 146.0002 ClFH4N4O2+ 6 146.0001 0.62 + 147.9715 C5H4Cl2N+ 6 147.9715 -0.26 + 153.0087 C6H4ClN3+ 3 153.0088 -1.05 + 154.0165 C6H5ClN3+ 2 154.0167 -1.12 + 155.0005 C6H4ClN2O+ 5 155.0007 -0.86 + 163.9663 Cl2FH3N4O+ 5 163.9662 0.21 + 170.9511 C6HCl2N2+ 2 170.9511 -0.19 + 172.9668 C6H3Cl2N2+ 5 172.9668 -0.15 + 173.951 C6ClFO3+ 3 173.9515 -2.47 + 173.9743 C9HClNO+ 5 173.9741 1 + 180.0324 C8H7ClN3+ 3 180.0323 0.45 + 181.0031 C10HN2O2+ 2 181.0033 -0.59 + 181.0392 C11H5N2O+ 2 181.0396 -2.33 + 182.0114 C7H5ClN3O+ 4 182.0116 -1.07 + 186.9824 C7H5Cl2N2+ 7 186.9824 0.07 + 188.9616 C9ClNO2+ 4 188.9612 2.33 + 198.9459 C7HCl2N2O+ 1 198.946 -0.65 + 200.9611 C10ClNO2+ 3 200.9612 -0.3 + 223.0381 C9H8ClN4O+ 2 223.0381 -0.21 + 232.0082 C8H5ClF2N3O+ 6 232.0084 -0.57 + 273.0348 C10H8ClF2N4O+ 1 273.0349 -0.3 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 61.9792 764979.5 97 + 68.013 116100.9 14 + 72.9839 312668.8 39 + 74.0036 661821.2 84 + 75.0105 102625.5 13 + 76.0181 325298.3 41 + 82.9449 87273.6 11 + 84.9839 538014.7 68 + 92.0306 646495.8 82 + 97.9792 125773.4 16 + 99.0427 332296.6 42 + 99.9946 221239.8 28 + 101.0134 1187339.4 151 + 102.0104 102154.7 13 + 103.029 301725.7 38 + 106.9449 85867.8 10 + 109.9792 5556889.5 708 + 111.9948 808125.6 103 + 119.024 149273.8 19 + 121.0396 89051.8 11 + 127.0059 121347.2 15 + 130.0055 250066 31 + 133.9557 151102.7 19 + 136.9901 2746648 350 + 139.0057 5264699 671 + 145.9558 5176595.5 660 + 146.0002 1234721.5 157 + 147.9715 459814.6 58 + 153.0087 94232.7 12 + 154.0165 308019.6 39 + 155.0005 3821772.2 487 + 163.9663 7834398 999 + 170.9511 379216.1 48 + 172.9668 1380213.6 175 + 173.951 452498.9 57 + 173.9743 663923.8 84 + 180.0324 164486.2 20 + 181.0031 279234 35 + 181.0392 201108.7 25 + 182.0114 5618567 716 + 186.9824 593051 75 + 188.9616 194897.2 24 + 198.9459 1014139.1 129 + 200.9611 79169.9 10 + 223.0381 764060.6 97 + 232.0082 1664310.1 212 + 273.0348 372487.1 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320906.txt b/Eawag/MSBNK-Eawag-EQ00320906.txt new file mode 100644 index 0000000000..75cf7099c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320906.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ00320906 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4r-1900000000-ff7a2cf94b762bfe63aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.66 + 68.0131 C3H2NO+ 1 68.0131 -0.18 + 72.9839 C3H2Cl+ 1 72.984 -0.33 + 74.0036 C2HFNO+ 1 74.0037 -1.18 + 75.0103 C5HN+ 2 75.0104 -1.26 + 76.0181 C5H2N+ 2 76.0182 -1.19 + 82.945 CHCl2+ 1 82.945 0.22 + 84.9839 C4H2Cl+ 1 84.984 -0.69 + 85.9793 C3HClN+ 1 85.9792 0.89 + 92.013 C5H2NO+ 2 92.0131 -0.45 + 92.0306 C3H4F2N+ 2 92.0306 -0.06 + 97.9791 C4HClN+ 1 97.9792 -0.9 + 99.0425 C3H5N3O+ 1 99.0427 -2.21 + 99.9947 C4H3ClN+ 2 99.9949 -1.24 + 100.0055 C6N2+ 1 100.0056 -1.13 + 101.0134 C6HN2+ 1 101.0134 -0.47 + 103.029 C6H3N2+ 1 103.0291 -0.73 + 106.9449 C3HCl2+ 1 106.945 -0.87 + 109.9791 C5HClN+ 2 109.9792 -0.52 + 111.9948 C5H3ClN+ 4 111.9949 -0.68 + 118.9451 C4HCl2+ 1 118.945 0.7 + 119.0239 C6H3N2O+ 1 119.024 -1.13 + 121.0397 C6H5N2O+ 2 121.0396 0.23 + 127.0057 C5H4ClN2+ 4 127.0058 -0.47 + 127.9897 ClFH2N4O+ 5 127.9896 0.74 + 136.99 C6H2ClN2+ 1 136.9901 -0.43 + 139.0057 C6H4ClN2+ 4 139.0058 -0.5 + 145.9558 C5H2Cl2N+ 2 145.9559 -0.52 + 146.9636 Cl2FH2N4+ 4 146.9635 0.66 + 147.9715 C5H4Cl2N+ 6 147.9715 -0.36 + 153.0086 C6H4ClN3+ 3 153.0088 -1.35 + 154.0166 C6H5ClN3+ 3 154.0167 -0.63 + 155.0005 C6H4ClN2O+ 5 155.0007 -1.06 + 157.9558 C6H2Cl2N+ 4 157.9559 -0.44 + 163.9662 Cl2FH3N4O+ 5 163.9662 -0.07 + 170.951 C6HCl2N2+ 2 170.9511 -0.81 + 172.9666 C6H3Cl2N2+ 5 172.9668 -0.95 + 173.9506 C6ClFO3+ 3 173.9515 -4.66 + 181.0399 C11H5N2O+ 3 181.0396 1.63 + 182.0114 C7H5ClN3O+ 4 182.0116 -1.07 + 198.9459 C7HCl2N2O+ 1 198.946 -0.96 + 223.0377 C9H8ClN4O+ 2 223.0381 -1.65 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 61.9792 1679688.5 132 + 68.0131 201152.4 15 + 72.9839 572493.7 45 + 74.0036 559500.3 44 + 75.0103 605791.8 47 + 76.0181 930161.1 73 + 82.945 402219.5 31 + 84.9839 1263868.4 99 + 85.9793 212620.2 16 + 92.013 254948.1 20 + 92.0306 398435.8 31 + 97.9791 553813.7 43 + 99.0425 264952.7 20 + 99.9947 459198.3 36 + 100.0055 129497.8 10 + 101.0134 2003105 157 + 103.029 683023.7 53 + 106.9449 247886.9 19 + 109.9791 12695706 999 + 111.9948 2144704.2 168 + 118.9451 210317 16 + 119.0239 257475.5 20 + 121.0397 177833.2 13 + 127.0057 131138.8 10 + 127.9897 2103940.5 165 + 136.99 2257269.8 177 + 139.0057 5735954 451 + 145.9558 4101731.5 322 + 146.9636 226916.4 17 + 147.9715 627023.4 49 + 153.0086 128642 10 + 154.0166 1492835.1 117 + 155.0005 1847419.5 145 + 157.9558 1505388.1 118 + 163.9662 3512535 276 + 170.951 243515.2 19 + 172.9666 683328 53 + 173.9506 386019 30 + 181.0399 132732.7 10 + 182.0114 5125229.5 403 + 198.9459 280433.2 22 + 223.0377 177248.3 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320907.txt b/Eawag/MSBNK-Eawag-EQ00320907.txt new file mode 100644 index 0000000000..4b10e13f27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320907.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ00320907 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-5900000000-18b304f1a9d1c169e3ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.03 + 52.0181 C3H2N+ 1 52.0182 -0.93 + 61.9792 CHClN+ 1 61.9792 -0.66 + 64.0181 C4H2N+ 1 64.0182 -1.23 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 74.0035 C2HFNO+ 1 74.0037 -2.31 + 75.0103 C5HN+ 2 75.0104 -1.16 + 76.0181 C5H2N+ 2 76.0182 -1.19 + 82.9449 CHCl2+ 1 82.945 -0.7 + 83.9762 C4HCl+ 1 83.9761 0.54 + 84.9839 C4H2Cl+ 1 84.984 -0.69 + 85.9792 C3HClN+ 1 85.9792 -0.35 + 92.0131 C5H2NO+ 2 92.0131 0.13 + 97.9791 C4HClN+ 1 97.9792 -0.59 + 99.9949 C4H3ClN+ 2 99.9949 -0.02 + 100.0054 C6N2+ 1 100.0056 -1.74 + 101.0133 C6HN2+ 1 101.0134 -0.77 + 103.029 C6H3N2+ 1 103.0291 -0.5 + 106.9449 C3HCl2+ 1 106.945 -0.37 + 109.9792 C5HClN+ 2 109.9792 -0.38 + 111.9948 C5H3ClN+ 4 111.9949 -0.62 + 118.945 C4HCl2+ 1 118.945 -0.26 + 119.0239 C6H3N2O+ 2 119.024 -0.81 + 130.0054 C5H5ClNO+ 6 130.0054 -0.42 + 136.9901 C6H2ClN2+ 2 136.9901 -0.1 + 139.0057 C6H4ClN2+ 4 139.0058 -0.5 + 145.956 C5H2Cl2N+ 3 145.9559 0.84 + 154.0165 C6H5ClN3+ 2 154.0167 -0.92 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 50.0151 137169 10 + 52.0181 227607 16 + 61.9792 3073088.8 225 + 64.0181 181352.6 13 + 72.9839 743141.9 54 + 74.0035 271262.7 19 + 75.0103 4225890.5 310 + 76.0181 3342330.8 245 + 82.9449 556302.4 40 + 83.9762 321822.2 23 + 84.9839 1572113.5 115 + 85.9792 305638 22 + 92.0131 201847.2 14 + 97.9791 1142676.1 83 + 99.9949 392166.1 28 + 100.0054 474216.5 34 + 101.0133 2184220 160 + 103.029 846053.2 62 + 106.9449 356020.5 26 + 109.9792 13605832 999 + 111.9948 3605187.2 264 + 118.945 377969.6 27 + 119.0239 206943.5 15 + 130.0054 614717.2 45 + 136.9901 430416.3 31 + 139.0057 1952334.9 143 + 145.956 536651.1 39 + 154.0165 1645707.5 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320908.txt b/Eawag/MSBNK-Eawag-EQ00320908.txt new file mode 100644 index 0000000000..a27f4774f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320908.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00320908 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9400000000-cee0c7d6e4c7076b748f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.26 + 51.0041 CHF2+ 1 51.0041 -0.33 + 52.0182 C3H2N+ 1 52.0182 0.32 + 60.984 C2H2Cl+ 1 60.984 1.46 + 61.9792 CHClN+ 1 61.9792 -0.66 + 64.0181 C4H2N+ 1 64.0182 -0.52 + 72.9839 C3H2Cl+ 1 72.984 -0.64 + 74.0034 C2HFNO+ 1 74.0037 -3.55 + 75.0103 C5HN+ 2 75.0104 -1.06 + 76.0181 C5H2N+ 2 76.0182 -1.09 + 77.0132 C4HN2+ 1 77.0134 -3.1 + 82.945 CHCl2+ 1 82.945 -0.33 + 83.9761 C4HCl+ 1 83.9761 -0.37 + 84.9839 C4H2Cl+ 1 84.984 -0.6 + 85.9791 C3HClN+ 1 85.9792 -0.79 + 89.9974 C5NO+ 1 89.9974 -0.2 + 97.9791 C4HClN+ 1 97.9792 -0.59 + 99.9951 C4H3ClN+ 2 99.9949 2.04 + 100.0055 C6N2+ 1 100.0056 -1.05 + 101.0134 C6HN2+ 1 101.0134 -0.39 + 103.029 C6H3N2+ 1 103.0291 -1.17 + 106.945 C3HCl2+ 1 106.945 -0.15 + 108.9712 C5ClN+ 1 108.9714 -1.97 + 109.9792 C5HClN+ 2 109.9792 -0.38 + 111.9948 C5H3ClN+ 4 111.9949 -0.55 + 118.945 C4HCl2+ 1 118.945 -0.07 + 127.9896 ClFH2N4O+ 5 127.9896 0.56 + 139.0057 C6H4ClN2+ 4 139.0058 -0.5 + 147.9716 C5H4Cl2N+ 6 147.9715 0.15 + 154.0165 C6H5ClN3+ 2 154.0167 -0.92 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.0151 305647.3 23 + 51.0041 164456.2 12 + 52.0182 635386.6 49 + 60.984 220477.9 17 + 61.9792 4536782.5 355 + 64.0181 430282.7 33 + 72.9839 877482.2 68 + 74.0034 158332.8 12 + 75.0103 12766567 999 + 76.0181 7551681.5 590 + 77.0132 128473 10 + 82.945 705894.4 55 + 83.9761 1090067 85 + 84.9839 2212604 173 + 85.9791 597949.9 46 + 89.9974 144550.8 11 + 97.9791 1370554.6 107 + 99.9951 379836.8 29 + 100.0055 877400.8 68 + 101.0134 1777309.5 139 + 103.029 454799.1 35 + 106.945 371646.2 29 + 108.9712 252275 19 + 109.9792 9696369 758 + 111.9948 2586976 202 + 118.945 311678.1 24 + 127.9896 645686.4 50 + 139.0057 464748.8 36 + 147.9716 149066.7 11 + 154.0165 319746.7 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320909.txt b/Eawag/MSBNK-Eawag-EQ00320909.txt new file mode 100644 index 0000000000..438f003981 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320909.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ00320909 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min +MS$FOCUSED_ION: BASE_PEAK 386.9893 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-748a579d0d648cb951ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.004 CHF2+ 1 51.0041 -1.3 + 52.0182 C3H2N+ 1 52.0182 -0.12 + 60.984 C2H2Cl+ 1 60.984 0.34 + 61.9792 CHClN+ 1 61.9792 -0.42 + 62.9631 CClO+ 1 62.9632 -2.31 + 64.0181 C4H2N+ 1 64.0182 -0.52 + 72.9839 C3H2Cl+ 1 72.984 -0.44 + 75.0103 C5HN+ 2 75.0104 -0.85 + 76.0181 C5H2N+ 2 76.0182 -0.99 + 77.0134 C4HN2+ 1 77.0134 -0.63 + 82.945 CHCl2+ 1 82.945 0.04 + 83.9761 C4HCl+ 1 83.9761 0.18 + 84.9839 C4H2Cl+ 1 84.984 -0.6 + 85.9792 C3HClN+ 1 85.9792 -0.35 + 97.9792 C4HClN+ 1 97.9792 -0.04 + 100.0055 C6N2+ 1 100.0056 -0.9 + 101.0134 C6HN2+ 1 101.0134 -0.54 + 106.9448 C3HCl2+ 1 106.945 -1.58 + 108.9715 C5ClN+ 1 108.9714 1.04 + 109.9792 C5HClN+ 2 109.9792 -0.17 + 111.9948 C5H3ClN+ 4 111.9949 -0.82 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.0151 804575.9 50 + 51.004 191582.9 12 + 52.0182 996637.9 62 + 60.984 298833.7 18 + 61.9792 4395810 277 + 62.9631 214182.3 13 + 64.0181 518215.2 32 + 72.9839 740939.6 46 + 75.0103 15838012 999 + 76.0181 7653725 482 + 77.0134 174805.8 11 + 82.945 441478.1 27 + 83.9761 1465686.1 92 + 84.9839 1641330.4 103 + 85.9792 682795.2 43 + 97.9792 834358.9 52 + 100.0055 1012282.2 63 + 101.0134 784052.7 49 + 106.9448 239894.3 15 + 108.9715 332749.1 20 + 109.9792 3312563.2 208 + 111.9948 648996.9 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320951.txt b/Eawag/MSBNK-Eawag-EQ00320951.txt new file mode 100644 index 0000000000..592acaf4f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320951.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00320951 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min +MS$FOCUSED_ION: BASE_PEAK 384.9746 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 116507073.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-d9663e87163c1f7dda07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 384.9747 C11H9Cl2F2N4O3S- 1 384.9746 0.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 384.9747 54195424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320952.txt b/Eawag/MSBNK-Eawag-EQ00320952.txt new file mode 100644 index 0000000000..84bb3eb61e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320952.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00320952 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min +MS$FOCUSED_ION: BASE_PEAK 384.9746 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 116507073.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053r-0009000000-d0428348e651801e08c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -1.21 + 76.9703 CHO2S- 1 76.9703 0.65 + 305.9893 C10H6Cl2F2N4O- 1 305.9892 0.21 + 306.9972 C10H7Cl2F2N4O- 1 306.997 0.47 + 334.978 C10H9Cl2N4O3S- 1 334.9778 0.77 + 384.9748 C11H9Cl2F2N4O3S- 1 384.9746 0.44 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 63.9624 562562.8 17 + 76.9703 711362.5 22 + 305.9893 4625323.5 147 + 306.9972 20122612 640 + 334.978 1545330 49 + 384.9748 31394788 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320953.txt b/Eawag/MSBNK-Eawag-EQ00320953.txt new file mode 100644 index 0000000000..c40f589d1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320953.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00320953 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min +MS$FOCUSED_ION: BASE_PEAK 384.9746 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 116507073.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0339000000-3dfc0b74bc10c2ca0cb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.61 + 76.9703 CHO2S- 1 76.9703 -0.14 + 148.0328 C4H4F2N3O- 5 148.0328 -0.03 + 166.9818 C7HClFN2- 4 166.9818 -0.1 + 171.96 C6H2Cl2N2- 3 171.9601 -0.14 + 189.9811 C8HClN3O- 2 189.9814 -1.44 + 198.9471 C7HCl2N2O- 1 198.9471 -0.29 + 199.955 C7H2Cl2N2O- 2 199.955 0.11 + 212.9627 C8H3Cl2N2O- 5 212.9628 -0.22 + 213.994 C11H3ClN2O- 5 213.9939 0.19 + 221.0237 C9H6ClN4O- 3 221.0236 0.79 + 225.958 C8H2Cl2N3O- 2 225.958 -0.17 + 230.9999 C8H8ClN2O2S- 5 231 -0.7 + 239.9737 C9H4Cl2N3O- 4 239.9737 -0.02 + 257.0005 C9H7Cl2N4O- 4 257.0002 0.83 + 299.0012 C10H8ClN4O3S- 1 299.0011 0.26 + 305.9893 C10H6Cl2F2N4O- 1 305.9892 0.11 + 306.9972 C10H7Cl2F2N4O- 1 306.997 0.37 + 334.9774 C10H9Cl2N4O3S- 1 334.9778 -1.24 + 384.9747 C11H9Cl2F2N4O3S- 1 384.9746 0.28 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.9624 593198.2 35 + 76.9703 1149042.6 68 + 148.0328 406860 24 + 166.9818 342579.9 20 + 171.96 884303.4 52 + 189.9811 396988.7 23 + 198.9471 5089413 304 + 199.955 1739370.6 104 + 212.9627 179021.6 10 + 213.994 343776.5 20 + 221.0237 425577.2 25 + 225.958 2287569.2 136 + 230.9999 523255.8 31 + 239.9737 3490145.5 208 + 257.0005 212488.6 12 + 299.0012 1197048.2 71 + 305.9893 4306764 257 + 306.9972 16683152 999 + 334.9774 1040953.4 62 + 384.9747 1600956 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320954.txt b/Eawag/MSBNK-Eawag-EQ00320954.txt new file mode 100644 index 0000000000..5604b3f0b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320954.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ00320954 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min +MS$FOCUSED_ION: BASE_PEAK 384.9746 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 116507073.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1940000000-71b0387c196c5a32890d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 1 + 70.946 Cl2H- 1 70.9461 -0.88 + 71.0052 C2FN2- 1 71.0051 1.26 + 76.9703 CHO2S- 1 76.9703 -0.24 + 82.041 C3H4N3- 1 82.0411 -1.12 + 91.0113 C2HF2N2- 1 91.0113 -0.8 + 100.0065 C6N2- 1 100.0067 -1.91 + 101.0144 C6HN2- 1 101.0145 -0.72 + 126.0098 C7N3- 1 126.0098 0.3 + 128.0267 C9H4O- 5 128.0268 -0.53 + 140.0258 C8H2N3- 2 140.0254 2.97 + 146.0162 CH9ClN3OS- 4 146.016 0.92 + 148.0328 C4H4F2N3O- 5 148.0328 0.18 + 148.9914 C7H2ClN2- 3 148.9912 1.09 + 164.9861 C7H2ClN2O- 3 164.9861 -0.25 + 166.9817 C7HClFN2- 5 166.9818 -0.65 + 171.9601 C6H2Cl2N2- 3 171.9601 0.21 + 178.0176 C8H5ClN3- 3 178.0177 -1.03 + 182.9519 C7HCl2N2- 2 182.9522 -1.64 + 184.0389 C9H4N4O- 1 184.0391 -1.02 + 189.9813 C8HClN3O- 2 189.9814 -0.23 + 196.9555 C7HCl2N3- 3 196.9553 1.03 + 198.9471 C7HCl2N2O- 1 198.9471 0.01 + 199.9551 C7H2Cl2N2O- 2 199.955 0.57 + 200.963 C7H3Cl2N2O- 5 200.9628 1.03 + 203.9964 C9H3ClN3O- 1 203.997 -2.77 + 212.9632 C3ClF2N4O3- 6 212.9632 -0.42 + 213.9938 C11H3ClN2O- 5 213.9939 -0.66 + 221.0239 C9H6ClN4O- 4 221.0236 1.34 + 225.958 C8H2Cl2N3O- 2 225.958 0.03 + 231.0001 C8H8ClN2O2S- 7 231 0.02 + 239.9737 C9H4Cl2N3O- 4 239.9737 -0.14 + 306.9973 C10H7Cl2F2N4O- 1 306.997 0.97 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 63.9625 351480.3 43 + 70.946 118441.5 14 + 71.0052 299951.1 37 + 76.9703 808249.2 99 + 82.041 168595.2 20 + 91.0113 288329.4 35 + 100.0065 229745 28 + 101.0144 152443 18 + 126.0098 251305.2 31 + 128.0267 437927.1 54 + 140.0258 203961.6 25 + 146.0162 121830.6 15 + 148.0328 552956.6 68 + 148.9914 95755.4 11 + 164.9861 198187.4 24 + 166.9817 581875.8 71 + 171.9601 909507.4 112 + 178.0176 206279 25 + 182.9519 112224.9 13 + 184.0389 115600 14 + 189.9813 1045052.2 129 + 196.9555 126708.6 15 + 198.9471 8085369.5 999 + 199.9551 1610981.1 199 + 200.963 501970.5 62 + 203.9964 308324.8 38 + 212.9632 384649.9 47 + 213.9938 145592 17 + 221.0239 495126.3 61 + 225.958 2254703.8 278 + 231.0001 1085492.2 134 + 239.9737 2106240.8 260 + 306.9973 887613.2 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ00320955.txt b/Eawag/MSBNK-Eawag-EQ00320955.txt new file mode 100644 index 0000000000..8da263ab22 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00320955.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ00320955 +RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3209 +CH$NAME: Sulfentrazone +CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10Cl2F2N4O3S +CH$EXACT_MASS: 385.981873 +CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +CH$LINK: CAS 122836-35-5 +CH$LINK: CHEBI 9339 +CH$LINK: KEGG C11125 +CH$LINK: PUBCHEM CID:86369 +CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77887 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min +MS$FOCUSED_ION: BASE_PEAK 384.9746 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 116507073.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1910000000-aa0d5dc1db706cf1050e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -4.59 + 63.9624 O2S- 1 63.9624 -0.49 + 70.9461 Cl2H- 1 70.9461 0.84 + 71.0051 C2FN2- 1 71.0051 -0.45 + 76.9703 CHO2S- 1 76.9703 -0.04 + 78.9859 CH3O2S- 1 78.9859 -0.86 + 82.0411 C3H4N3- 1 82.0411 -0.19 + 100.0067 C6N2- 1 100.0067 -0.08 + 101.0146 C6HN2- 1 101.0145 0.56 + 112.0066 C7N2- 1 112.0067 -1.27 + 126.0098 C7N3- 1 126.0098 -0.12 + 134.9755 C6ClN2- 1 134.9755 -0.47 + 148.0325 CH9FN2O3S- 4 148.0323 1.37 + 153.0224 C7H6ClN2- 5 153.0225 -0.59 + 161.9861 C7HClN3- 2 161.9864 -1.9 + 164.9864 C7H2ClN2O- 3 164.9861 1.6 + 165.0203 C9HN4- 3 165.0207 -2.34 + 171.96 C6H2Cl2N2- 3 171.9601 -0.32 + 176.0022 C8H3ClN3- 4 176.0021 0.81 + 177.9814 C7HClN3O- 2 177.9814 0.3 + 178.0178 C8H5ClN3- 3 178.0177 0.08 + 179.9966 C10N2O2- 3 179.9965 0.41 + 182.9519 C7HCl2N2- 2 182.9522 -1.64 + 189.9814 C8HClN3O- 2 189.9814 0.25 + 198.9471 C7HCl2N2O- 1 198.9471 -0.06 + 199.9548 C7H2Cl2N2O- 2 199.955 -0.96 + 200.963 C7H3Cl2N2O- 5 200.9628 0.88 + 212.9631 C3ClF2N4O3- 6 212.9632 -0.57 + 221.0237 C9H6ClN4O- 3 221.0236 0.51 + 225.9581 C8H2Cl2N3O- 3 225.958 0.37 + 239.9736 C9H4Cl2N3O- 3 239.9737 -0.27 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0034 55691.2 10 + 63.9624 376646.3 70 + 70.9461 263891.7 49 + 71.0051 380365 70 + 76.9703 587446.1 109 + 78.9859 118695.3 22 + 82.0411 232025.1 43 + 100.0067 338037.8 62 + 101.0146 340954 63 + 112.0066 67366.8 12 + 126.0098 584380.1 108 + 134.9755 165028.7 30 + 148.0325 131973.9 24 + 153.0224 726359.6 135 + 161.9861 132718.7 24 + 164.9864 217790.2 40 + 165.0203 70707.1 13 + 171.96 362452.6 67 + 176.0022 137526 25 + 177.9814 83872.7 15 + 178.0178 151920.5 28 + 179.9966 208480.7 38 + 182.9519 138412.4 25 + 189.9814 949206.5 176 + 198.9471 5365967.5 999 + 199.9548 312683.2 58 + 200.963 302006.8 56 + 212.9631 184522.5 34 + 221.0237 90714.2 16 + 225.9581 714814.2 133 + 239.9736 500265.9 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321601.txt b/Eawag/MSBNK-Eawag-EQ00321601.txt new file mode 100644 index 0000000000..7109a8157e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321601.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00321601 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fsi-0900000000-05a3c8814f1ca2e2b742 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0855 C6H11+ 1 83.0855 0.04 + 105.0698 C8H9+ 1 105.0699 -1.04 + 113.0596 C6H9O2+ 1 113.0597 -1.03 + 121.1009 C9H13+ 1 121.1012 -2.55 + 123.1167 C9H15+ 1 123.1168 -1.24 + 133.0646 C9H9O+ 1 133.0648 -1.49 + 151.1115 C10H15O+ 1 151.1117 -1.4 + 169.122 C10H17O2+ 1 169.1223 -1.77 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 83.0855 334212 13 + 105.0698 3944923.8 153 + 113.0596 427728.4 16 + 121.1009 614189.5 23 + 123.1167 12161723 474 + 133.0646 25608094 999 + 151.1115 13798825 538 + 169.122 18505184 721 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321602.txt b/Eawag/MSBNK-Eawag-EQ00321602.txt new file mode 100644 index 0000000000..1272659a88 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321602.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00321602 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05ai-0900000000-f0e1c3795b6c5bfc70cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.77 + 57.0699 C4H9+ 1 57.0699 0.27 + 69.0698 C5H9+ 1 69.0699 -0.51 + 79.0542 C6H7+ 1 79.0542 -0.77 + 81.0697 C6H9+ 1 81.0699 -1.91 + 83.0854 C6H11+ 1 83.0855 -1.61 + 103.054 C8H7+ 1 103.0542 -2.05 + 105.0698 C8H9+ 1 105.0699 -1.04 + 109.0649 C7H9O+ 1 109.0648 1.26 + 109.1013 C8H13+ 1 109.1012 1.11 + 113.0597 C6H9O2+ 1 113.0597 0.32 + 115.0543 C9H7+ 1 115.0542 0.25 + 121.1012 C9H13+ 1 121.1012 0.6 + 123.1167 C9H15+ 1 123.1168 -1.11 + 133.0646 C9H9O+ 1 133.0648 -1.15 + 149.0959 C10H13O+ 1 149.0961 -0.98 + 151.1115 C10H15O+ 1 151.1117 -1.7 + 169.122 C10H17O2+ 1 169.1223 -1.59 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0178 1516037.9 71 + 57.0699 375983.2 17 + 69.0698 1857206.4 87 + 79.0542 1260660.6 59 + 81.0697 947735.1 44 + 83.0854 626573.9 29 + 103.054 673710.8 31 + 105.0698 20577718 966 + 109.0649 439829.2 20 + 109.1013 397618.2 18 + 113.0597 915203.2 43 + 115.0543 736853.9 34 + 121.1012 1291408 60 + 123.1167 19074080 896 + 133.0646 21260864 999 + 149.0959 503530.3 23 + 151.1115 5231311 245 + 169.122 2679822.5 125 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321603.txt b/Eawag/MSBNK-Eawag-EQ00321603.txt new file mode 100644 index 0000000000..eb26c764ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321603.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00321603 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-3900000000-beb33ba12fd86f3ee4f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.49 + 55.0542 C4H7+ 1 55.0542 0.12 + 57.0698 C4H9+ 1 57.0699 -1.53 + 67.0543 C5H7+ 1 67.0542 0.89 + 69.0698 C5H9+ 1 69.0699 -0.4 + 77.0386 C6H5+ 1 77.0386 0.53 + 79.0542 C6H7+ 1 79.0542 -0.67 + 81.0698 C6H9+ 1 81.0699 -0.5 + 83.0854 C6H11+ 1 83.0855 -1.7 + 95.0492 C6H7O+ 1 95.0491 0.57 + 95.0856 C7H11+ 1 95.0855 0.88 + 103.0541 C8H7+ 1 103.0542 -0.79 + 105.0698 C8H9+ 1 105.0699 -0.67 + 107.0856 C8H11+ 1 107.0855 0.66 + 109.0648 C7H9O+ 1 109.0648 0.42 + 109.1009 C8H13+ 1 109.1012 -2.52 + 115.0543 C9H7+ 1 115.0542 0.25 + 121.1012 C9H13+ 1 121.1012 0.41 + 123.1168 C9H15+ 1 123.1168 -0.55 + 133.0647 C9H9O+ 1 133.0648 -0.46 + 151.1115 C10H15O+ 1 151.1117 -1.4 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0178 2093916.6 96 + 55.0542 337231.5 15 + 57.0698 535643.5 24 + 67.0543 470739.5 21 + 69.0698 1620485.8 74 + 77.0386 760153.3 34 + 79.0542 5337693 245 + 81.0698 3530170.8 162 + 83.0854 507342.1 23 + 95.0492 682471.9 31 + 95.0856 647867.9 29 + 103.0541 3172056 145 + 105.0698 21713690 999 + 107.0856 242479.6 11 + 109.0648 601454.6 27 + 109.1009 368037.2 16 + 115.0543 1017981.4 46 + 121.1012 673319.6 30 + 123.1168 12032646 553 + 133.0647 5814007 267 + 151.1115 1026646.7 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321604.txt b/Eawag/MSBNK-Eawag-EQ00321604.txt new file mode 100644 index 0000000000..f3baf4517f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321604.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00321604 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-9800000000-cbd0ad9c4061a52d1c5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.27 + 57.0699 C4H9+ 1 57.0699 0.41 + 59.0491 C3H7O+ 1 59.0491 -1.23 + 67.0542 C5H7+ 1 67.0542 0.33 + 69.0699 C5H9+ 1 69.0699 0.38 + 77.0386 C6H5+ 1 77.0386 -0.26 + 79.0542 C6H7+ 1 79.0542 -0.29 + 81.0699 C6H9+ 1 81.0699 -0.02 + 83.0854 C6H11+ 1 83.0855 -1.33 + 91.0542 C7H7+ 1 91.0542 -0.5 + 93.0698 C7H9+ 1 93.0699 -0.49 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 95.0855 C7H11+ 1 95.0855 -0.48 + 103.0542 C8H7+ 1 103.0542 -0.05 + 105.0698 C8H9+ 1 105.0699 -0.46 + 109.0649 C7H9O+ 1 109.0648 0.63 + 109.1013 C8H13+ 1 109.1012 1.46 + 115.054 C9H7+ 1 115.0542 -1.73 + 123.1168 C9H15+ 1 123.1168 -0.62 + 133.0649 C9H9O+ 1 133.0648 0.46 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.0179 1870101.9 120 + 57.0699 767358.1 49 + 59.0491 648991.6 41 + 67.0542 1563792 100 + 69.0699 1619154.5 104 + 77.0386 2757913.5 177 + 79.0542 10662880 686 + 81.0699 6298444.5 405 + 83.0854 258853.2 16 + 91.0542 648167.3 41 + 93.0698 156506.2 10 + 95.0491 2223157.8 143 + 95.0855 1138822.5 73 + 103.0542 6303477 405 + 105.0698 15525962 999 + 109.0649 581984.8 37 + 109.1013 286226.4 18 + 115.054 825657.1 53 + 123.1168 5416518 348 + 133.0649 1584445.6 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321605.txt b/Eawag/MSBNK-Eawag-EQ00321605.txt new file mode 100644 index 0000000000..5f24f33adb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321605.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00321605 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-9400000000-eccddad49ad65801897b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 3.19 + 55.0178 C3H3O+ 1 55.0178 -0.15 + 55.0541 C4H7+ 1 55.0542 -2.38 + 57.07 C4H9+ 1 57.0699 1.88 + 59.0491 C3H7O+ 1 59.0491 0.07 + 67.0542 C5H7+ 1 67.0542 -0.81 + 69.0698 C5H9+ 1 69.0699 -0.51 + 77.0385 C6H5+ 1 77.0386 -0.95 + 79.0542 C6H7+ 1 79.0542 -0.67 + 81.0698 C6H9+ 1 81.0699 -0.59 + 91.0542 C7H7+ 1 91.0542 0.08 + 93.07 C7H9+ 1 93.0699 0.99 + 95.0491 C6H7O+ 1 95.0491 -0.15 + 95.0856 C7H11+ 1 95.0855 1.2 + 103.0541 C8H7+ 1 103.0542 -0.94 + 105.0698 C8H9+ 1 105.0699 -0.82 + 109.0646 C7H9O+ 1 109.0648 -2.03 + 121.1011 C9H13+ 1 121.1012 -0.22 + 123.1168 C9H15+ 1 123.1168 -0.31 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 53.0387 423380.3 34 + 55.0178 1550705.1 125 + 55.0541 639142.8 51 + 57.07 536258.6 43 + 59.0491 488685.9 39 + 67.0542 1647757.1 133 + 69.0698 958727.9 77 + 77.0385 4510770 365 + 79.0542 12313368 999 + 81.0698 5264595.5 427 + 91.0542 565352.2 45 + 93.07 224805.7 18 + 95.0491 3076579.2 249 + 95.0856 1068845.5 86 + 103.0541 6633315 538 + 105.0698 7331091.5 594 + 109.0646 293498.7 23 + 121.1011 332584.9 26 + 123.1168 1341199.9 108 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321606.txt b/Eawag/MSBNK-Eawag-EQ00321606.txt new file mode 100644 index 0000000000..3a358e3a07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321606.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00321606 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9200000000-67047b91be6b9a0aa803 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.53 + 53.0385 C4H5+ 1 53.0386 -0.7 + 55.0178 C3H3O+ 1 55.0178 -0.36 + 55.0542 C4H7+ 1 55.0542 -0.37 + 57.0699 C4H9+ 1 57.0699 0.74 + 59.0492 C3H7O+ 1 59.0491 1.17 + 65.0386 C5H5+ 1 65.0386 -0.31 + 67.0542 C5H7+ 1 67.0542 -0.59 + 69.0698 C5H9+ 1 69.0699 -1.06 + 77.0385 C6H5+ 1 77.0386 -0.65 + 79.0542 C6H7+ 1 79.0542 -0.67 + 81.0698 C6H9+ 1 81.0699 -0.5 + 91.0544 C7H7+ 1 91.0542 1.84 + 94.0414 C6H6O+ 1 94.0413 0.9 + 95.0491 C6H7O+ 1 95.0491 -0.8 + 103.0541 C8H7+ 1 103.0542 -0.94 + 105.0698 C8H9+ 1 105.0699 -1.18 + 115.0542 C9H7+ 1 115.0542 -0.08 + 123.117 C9H15+ 1 123.1168 1.31 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 975851.2 68 + 53.0385 993245.6 69 + 55.0178 1203892.5 84 + 55.0542 1172420.8 81 + 57.0699 491517.4 34 + 59.0492 617467.1 43 + 65.0386 1039615.8 72 + 67.0542 1905551.2 133 + 69.0698 972399.1 67 + 77.0385 8671481 606 + 79.0542 14290941 999 + 81.0698 4871663.5 340 + 91.0544 1000460.4 69 + 94.0414 322959.8 22 + 95.0491 5619862 392 + 103.0541 6318534.5 441 + 105.0698 3690754.2 258 + 115.0542 970558.9 67 + 123.117 276169.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321607.txt b/Eawag/MSBNK-Eawag-EQ00321607.txt new file mode 100644 index 0000000000..5a65c5dd9a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321607.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00321607 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-f2ef26c878c5789cb413 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0153 C4H2+ 1 50.0151 3.6 + 51.0229 C4H3+ 1 51.0229 -0.68 + 53.0386 C4H5+ 1 53.0386 -0.19 + 55.0178 C3H3O+ 1 55.0178 -0.29 + 55.0542 C4H7+ 1 55.0542 -0.09 + 65.0385 C5H5+ 1 65.0386 -0.89 + 67.0542 C5H7+ 1 67.0542 -0.93 + 69.07 C5H9+ 1 69.0699 2.36 + 77.0385 C6H5+ 1 77.0386 -0.75 + 78.0464 C6H6+ 1 78.0464 -0.03 + 79.0542 C6H7+ 1 79.0542 -0.96 + 81.0698 C6H9+ 1 81.0699 -0.5 + 91.0542 C7H7+ 1 91.0542 0.25 + 93.0698 C7H9+ 1 93.0699 -0.65 + 94.0412 C6H6O+ 1 94.0413 -1.04 + 95.0491 C6H7O+ 1 95.0491 -0.72 + 103.0541 C8H7+ 1 103.0542 -0.87 + 115.054 C9H7+ 1 115.0542 -1.8 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0153 351180.1 28 + 51.0229 4310414 353 + 53.0386 1406639.1 115 + 55.0178 468961.1 38 + 55.0542 1026835 84 + 65.0385 1793030.2 147 + 67.0542 1127165.8 92 + 69.07 313942.1 25 + 77.0385 12172939 999 + 78.0464 292829 24 + 79.0542 7810012.5 640 + 81.0698 1547326.2 126 + 91.0542 888981 72 + 93.0698 463756.6 38 + 94.0412 317206.1 26 + 95.0491 7043252 578 + 103.0541 2628693.2 215 + 115.054 624384.7 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321608.txt b/Eawag/MSBNK-Eawag-EQ00321608.txt new file mode 100644 index 0000000000..faae447912 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321608.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00321608 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9000000000-c18cd886ff564246089e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.66 + 51.0229 C4H3+ 1 51.0229 -0.53 + 53.0385 C4H5+ 1 53.0386 -0.55 + 55.0178 C3H3O+ 1 55.0178 -0.84 + 55.0543 C4H7+ 1 55.0542 1.09 + 59.0493 C3H7O+ 1 59.0491 2.33 + 63.023 C5H3+ 1 63.0229 1.15 + 65.0385 C5H5+ 1 65.0386 -0.89 + 66.0463 C5H6+ 1 66.0464 -1.43 + 67.0543 C5H7+ 1 67.0542 1.8 + 77.0385 C6H5+ 1 77.0386 -0.56 + 79.0542 C6H7+ 1 79.0542 -0.38 + 81.0698 C6H9+ 1 81.0699 -0.59 + 91.0539 C7H7+ 1 91.0542 -3.19 + 95.0491 C6H7O+ 1 95.0491 -0.55 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.015 814072.7 109 + 51.0229 7181268 963 + 53.0385 1212063.5 162 + 55.0178 155716 20 + 55.0543 393883.9 52 + 59.0493 285721.9 38 + 63.023 258346.4 34 + 65.0385 1434014.5 192 + 66.0463 247911 33 + 67.0543 375328.8 50 + 77.0385 7442940 999 + 79.0542 2190535.8 294 + 81.0698 379570.7 50 + 91.0539 633318.9 85 + 95.0491 4369227 586 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321609.txt b/Eawag/MSBNK-Eawag-EQ00321609.txt new file mode 100644 index 0000000000..cd8e31481d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321609.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00321609 +RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3216 +CH$NAME: Prallethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H24O3 +CH$EXACT_MASS: 300.1725446 +CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 +CH$LINK: CAS 23031-36-9 +CH$LINK: CHEBI 39391 +CH$LINK: KEGG C18510 +CH$LINK: PUBCHEM CID:9839306 +CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8015024 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.520 min +MS$FOCUSED_ION: BASE_PEAK 301.1796 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9000000000-3c26c00f5d782d4cff7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.75 + 51.0229 C4H3+ 1 51.0229 0.14 + 53.0386 C4H5+ 1 53.0386 0.38 + 63.023 C5H3+ 1 63.0229 0.97 + 65.0386 C5H5+ 1 65.0386 -0.19 + 77.0386 C6H5+ 1 77.0386 0.43 + 78.0464 C6H6+ 1 78.0464 0.26 + 79.0543 C6H7+ 1 79.0542 1.45 + 89.0385 C7H5+ 1 89.0386 -1.05 + 94.0416 C6H6O+ 1 94.0413 2.77 + 95.0492 C6H7O+ 1 95.0491 0.49 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0151 1700782.6 199 + 51.0229 8519136 999 + 53.0386 1050525.9 123 + 63.023 581642.1 68 + 65.0386 1141913.5 133 + 77.0386 4455795 522 + 78.0464 280575.9 32 + 79.0543 797644.4 93 + 89.0385 644163.6 75 + 94.0416 297298 34 + 95.0492 2898113.5 339 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321901.txt b/Eawag/MSBNK-Eawag-EQ00321901.txt new file mode 100644 index 0000000000..565caf8ad9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321901.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00321901 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01p9-0696000000-ea5157b88a969feb26a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.1008 C9H13+ 1 121.1012 -3.37 + 135.1166 C10H15+ 1 135.1168 -1.69 + 137.1319 C10H17+ 1 137.1325 -4.37 + 163.1116 C11H15O+ 1 163.1117 -1.03 + 164.0702 C9H10NO2+ 1 164.0706 -2.32 + 206.117 C12H16NO2+ 1 206.1176 -2.6 + 272.1638 C17H22NO2+ 1 272.1645 -2.57 + 286.1797 C18H24NO2+ 1 286.1802 -1.56 + 314.1747 C19H24NO3+ 1 314.1751 -1.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.1008 617252.1 24 + 135.1166 6862957 277 + 137.1319 678893.9 27 + 163.1116 4043770.2 163 + 164.0702 7908450 319 + 206.117 292312.9 11 + 272.1638 2452798.5 99 + 286.1797 24692146 999 + 314.1747 18487244 747 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321902.txt b/Eawag/MSBNK-Eawag-EQ00321902.txt new file mode 100644 index 0000000000..617abef005 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321902.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00321902 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dr-0900000000-c94c2ab6261562be382d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -0.62 + 93.0698 C7H9+ 1 93.0699 -0.57 + 95.0852 C7H11+ 1 95.0855 -3.45 + 109.1011 C8H13+ 1 109.1012 -0.7 + 121.1009 C9H13+ 1 121.1012 -2.18 + 135.1166 C10H15+ 1 135.1168 -1.91 + 137.1319 C10H17+ 1 137.1325 -4.04 + 152.0707 C8H10NO2+ 1 152.0706 0.43 + 163.1115 C11H15O+ 1 163.1117 -1.78 + 164.0703 C9H10NO2+ 1 164.0706 -2.04 + 286.1797 C18H24NO2+ 1 286.1802 -1.56 + 314.175 C19H24NO3+ 1 314.1751 -0.17 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 69.0698 336264 11 + 93.0698 636570.5 21 + 95.0852 380654.6 13 + 109.1011 452047.4 15 + 121.1009 5116339 176 + 135.1166 25157542 867 + 137.1319 485428.9 16 + 152.0707 1112432.1 38 + 163.1115 5031971 173 + 164.0703 28974772 999 + 286.1797 3174856 109 + 314.175 1919558 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321903.txt b/Eawag/MSBNK-Eawag-EQ00321903.txt new file mode 100644 index 0000000000..34cec78106 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321903.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00321903 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-3385e20f20b936d58125 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0697 C7H9+ 1 93.0699 -1.96 + 107.0852 C8H11+ 1 107.0855 -3.05 + 121.1009 C9H13+ 1 121.1012 -1.99 + 135.1165 C10H15+ 1 135.1168 -2.48 + 145.1012 C11H13+ 1 145.1012 -0.07 + 152.0704 C8H10NO2+ 1 152.0706 -1.08 + 163.1114 C11H15O+ 1 163.1117 -2.15 + 164.0702 C9H10NO2+ 1 164.0706 -2.41 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 93.0697 2039506.2 55 + 107.0852 1821088.2 49 + 121.1009 4644546 127 + 135.1165 17017218 466 + 145.1012 866602.4 23 + 152.0704 1220117.8 33 + 163.1114 2498772.5 68 + 164.0702 36436560 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321904.txt b/Eawag/MSBNK-Eawag-EQ00321904.txt new file mode 100644 index 0000000000..f6c33830f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321904.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00321904 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-1ebbf12407c87608feb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 0.29 + 81.0697 C6H9+ 1 81.0699 -1.62 + 93.0697 C7H9+ 1 93.0699 -1.88 + 95.0855 C7H11+ 1 95.0855 -0.08 + 105.0697 C8H9+ 1 105.0699 -1.84 + 107.049 C7H7O+ 1 107.0491 -0.97 + 107.0853 C8H11+ 1 107.0855 -1.98 + 121.101 C9H13+ 1 121.1012 -1.73 + 135.0439 C8H7O2+ 1 135.0441 -1.22 + 135.1166 C10H15+ 1 135.1168 -1.69 + 145.1009 C11H13+ 1 145.1012 -2.17 + 163.1111 C11H15O+ 1 163.1117 -3.74 + 164.0703 C9H10NO2+ 1 164.0706 -2.13 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 79.0542 1135015.2 33 + 81.0697 1071585.4 31 + 93.0697 3381128.8 99 + 95.0855 506373.4 14 + 105.0697 503638.7 14 + 107.049 3057041 89 + 107.0853 3700356.5 108 + 121.101 3405055.2 100 + 135.0439 3211921.2 94 + 135.1166 8621442 253 + 145.1009 475151.5 13 + 163.1111 776402.1 22 + 164.0703 34004804 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321905.txt b/Eawag/MSBNK-Eawag-EQ00321905.txt new file mode 100644 index 0000000000..634a0e2ef2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321905.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00321905 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-3900000000-94f00674ea271a84928b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.25 + 67.0543 C5H7+ 1 67.0542 0.55 + 69.0699 C5H9+ 1 69.0699 0.82 + 77.0384 C6H5+ 1 77.0386 -2.04 + 79.0541 C6H7+ 1 79.0542 -1.93 + 80.0495 C5H6N+ 1 80.0495 0.07 + 81.0698 C6H9+ 1 81.0699 -1.15 + 91.054 C7H7+ 1 91.0542 -2.26 + 93.0697 C7H9+ 1 93.0699 -1.72 + 95.0854 C7H11+ 1 95.0855 -1.04 + 105.0697 C8H9+ 1 105.0699 -2.05 + 107.049 C7H7O+ 1 107.0491 -1.76 + 107.0854 C8H11+ 1 107.0855 -0.98 + 108.0804 C7H10N+ 1 108.0808 -3.22 + 119.085 C9H11+ 1 119.0855 -4.3 + 120.0807 C8H10N+ 1 120.0808 -0.38 + 120.0928 C9H12+ 1 120.0934 -4.59 + 121.101 C9H13+ 1 121.1012 -1.86 + 135.0439 C8H7O2+ 1 135.0441 -1.45 + 135.1165 C10H15+ 1 135.1168 -2.59 + 136.0394 C7H6NO2+ 1 136.0393 0.41 + 136.0757 C8H10NO+ 1 136.0757 0.01 + 163.111 C11H15O+ 1 163.1117 -4.3 + 164.0703 C9H10NO2+ 1 164.0706 -1.95 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0542 593857.4 33 + 67.0543 484036.8 27 + 69.0699 291957.1 16 + 77.0384 1146926.2 65 + 79.0541 3330047.8 189 + 80.0495 305349.8 17 + 81.0698 2296693.2 130 + 91.054 2106067 119 + 93.0697 4366525 247 + 95.0854 390395 22 + 105.0697 1097817 62 + 107.049 9087466 515 + 107.0854 3296614.2 187 + 108.0804 897571.2 50 + 119.085 1197431.6 67 + 120.0807 546438.8 31 + 120.0928 319283.5 18 + 121.101 1609389.2 91 + 135.0439 4551415 258 + 135.1165 2634475 149 + 136.0394 549807.9 31 + 136.0757 457077.1 25 + 163.111 315081.8 17 + 164.0703 17599266 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321906.txt b/Eawag/MSBNK-Eawag-EQ00321906.txt new file mode 100644 index 0000000000..78224ec982 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321906.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00321906 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-7900000000-735b90873581789eceba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.89 + 55.0541 C4H7+ 1 55.0542 -1.48 + 67.0541 C5H7+ 1 67.0542 -1.38 + 77.0385 C6H5+ 1 77.0386 -1.05 + 79.0541 C6H7+ 1 79.0542 -1.54 + 80.0492 C5H6N+ 1 80.0495 -3.84 + 81.0698 C6H9+ 1 81.0699 -0.87 + 91.0541 C7H7+ 1 91.0542 -1.34 + 93.0697 C7H9+ 1 93.0699 -1.8 + 95.049 C6H7O+ 1 95.0491 -1.52 + 95.0853 C7H11+ 1 95.0855 -2.57 + 105.0697 C8H9+ 1 105.0699 -2.05 + 107.049 C7H7O+ 1 107.0491 -1.69 + 107.0853 C8H11+ 1 107.0855 -1.77 + 108.0807 C7H10N+ 1 108.0808 -0.47 + 119.0854 C9H11+ 1 119.0855 -1.29 + 120.0934 C9H12+ 1 120.0934 0.74 + 135.0438 C8H7O2+ 1 135.0441 -1.79 + 135.1167 C10H15+ 1 135.1168 -1.01 + 136.039 C7H6NO2+ 1 136.0393 -2.17 + 136.0759 C8H10NO+ 1 136.0757 1.81 + 164.0703 C9H10NO2+ 1 164.0706 -1.95 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 53.0386 866056.1 66 + 55.0541 757030.8 58 + 67.0541 1184913.5 90 + 77.0385 3344127.5 256 + 79.0541 8254985 632 + 80.0492 739269.2 56 + 81.0698 3663733 280 + 91.0541 4090639.5 313 + 93.0697 3683598.5 282 + 95.049 1936400.9 148 + 95.0853 188831.9 14 + 105.0697 2171589 166 + 107.049 13037141 999 + 107.0853 2084471 159 + 108.0807 1419682.6 108 + 119.0854 1138028.9 87 + 120.0934 385952.6 29 + 135.0438 3495154.2 267 + 135.1167 742094.4 56 + 136.039 813637.2 62 + 136.0759 379408.9 29 + 164.0703 7509906.5 575 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321907.txt b/Eawag/MSBNK-Eawag-EQ00321907.txt new file mode 100644 index 0000000000..c9b7706729 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321907.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00321907 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-1e88eca113a28cac1c2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.65 + 53.0385 C4H5+ 1 53.0386 -1.34 + 55.0541 C4H7+ 1 55.0542 -1.76 + 65.0385 C5H5+ 1 65.0386 -1.71 + 66.0463 C5H6+ 1 66.0464 -1.08 + 67.0541 C5H7+ 1 67.0542 -2.18 + 77.0384 C6H5+ 1 77.0386 -1.64 + 79.0541 C6H7+ 1 79.0542 -1.64 + 80.0494 C5H6N+ 1 80.0495 -0.88 + 81.0698 C6H9+ 1 81.0699 -0.78 + 91.0541 C7H7+ 1 91.0542 -1.84 + 93.0574 C6H7N+ 1 93.0573 1.26 + 93.0699 C7H9+ 1 93.0699 0.42 + 94.0412 C6H6O+ 1 94.0413 -1.37 + 95.049 C6H7O+ 1 95.0491 -1.92 + 105.0696 C8H9+ 1 105.0699 -2.42 + 107.0489 C7H7O+ 1 107.0491 -2.04 + 108.0807 C7H10N+ 1 108.0808 -0.26 + 135.0441 C8H7O2+ 1 135.0441 0.25 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0228 516902.2 59 + 53.0385 2047227.8 236 + 55.0541 1034716.9 119 + 65.0385 965756.4 111 + 66.0463 218258.8 25 + 67.0541 1603868.5 185 + 77.0384 7374727.5 852 + 79.0541 8643586 999 + 80.0494 479726.8 55 + 81.0698 2008736.4 232 + 91.0541 4105591 474 + 93.0574 314535.4 36 + 93.0699 530475.8 61 + 94.0412 271195.4 31 + 95.049 4588367 530 + 105.0696 1555956.5 179 + 107.0489 3757263.8 434 + 108.0807 282450.1 32 + 135.0441 333784.6 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321908.txt b/Eawag/MSBNK-Eawag-EQ00321908.txt new file mode 100644 index 0000000000..990c1d40fb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321908.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00321908 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-39ad0dd30adc7e25ada8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.73 + 53.0385 C4H5+ 1 53.0386 -1.56 + 55.0543 C4H7+ 1 55.0542 1.57 + 56.0132 C2H2NO+ 1 56.0131 1.25 + 65.0385 C5H5+ 1 65.0386 -1.6 + 66.0464 C5H6+ 1 66.0464 0.65 + 67.054 C5H7+ 1 67.0542 -3.32 + 77.0384 C6H5+ 1 77.0386 -1.74 + 79.0541 C6H7+ 1 79.0542 -1.25 + 80.0494 C5H6N+ 1 80.0495 -1.46 + 81.0699 C6H9+ 1 81.0699 -0.31 + 91.0541 C7H7+ 1 91.0542 -1.59 + 95.049 C6H7O+ 1 95.0491 -1.76 + 103.0542 C8H7+ 1 103.0542 -0.35 + 105.0696 C8H9+ 1 105.0699 -3.07 + 107.0492 C7H7O+ 1 107.0491 0.24 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0228 2232324.2 225 + 53.0385 2606137.2 263 + 55.0543 595471.4 60 + 56.0132 429297.2 43 + 65.0385 1663975.2 167 + 66.0464 396257.7 40 + 67.054 857946.7 86 + 77.0384 9895079 999 + 79.0541 5978177 603 + 80.0494 454368.1 45 + 81.0699 640004.4 64 + 91.0541 2638234 266 + 95.049 5342563.5 539 + 103.0542 398379.9 40 + 105.0696 935357.6 94 + 107.0492 540301.8 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ00321909.txt b/Eawag/MSBNK-Eawag-EQ00321909.txt new file mode 100644 index 0000000000..ddd4f22dd0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00321909.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00321909 +RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3219 +CH$NAME: Tetramethrin +CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H25NO4 +CH$EXACT_MASS: 331.1783583 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 +CH$LINK: CAS 7696-12-0 +CH$LINK: CHEBI 39397 +CH$LINK: KEGG D07368 +CH$LINK: PUBCHEM CID:83975 +CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.389 min +MS$FOCUSED_ION: BASE_PEAK 332.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fba-9000000000-edb1412b8086044a2501 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.36 + 51.0228 C4H3+ 1 51.0229 -1.5 + 53.0385 C4H5+ 1 53.0386 -2.35 + 56.0131 C2H2NO+ 1 56.0131 1.04 + 65.0385 C5H5+ 1 65.0386 -1.48 + 66.0463 C5H6+ 1 66.0464 -1.32 + 67.0541 C5H7+ 1 67.0542 -1.27 + 77.0385 C6H5+ 1 77.0386 -1.05 + 78.0464 C6H6+ 1 78.0464 -0.52 + 79.0541 C6H7+ 1 79.0542 -1.54 + 91.0541 C7H7+ 1 91.0542 -1.43 + 95.049 C6H7O+ 1 95.0491 -1.84 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.015 790592.8 127 + 51.0228 4023363 648 + 53.0385 1874944.4 302 + 56.0131 420672.2 67 + 65.0385 1804688.6 291 + 66.0463 323055.1 52 + 67.0541 296806.1 47 + 77.0385 6194854.5 999 + 78.0464 239689.8 38 + 79.0541 2747208 443 + 91.0541 1392706.8 224 + 95.049 4498481.5 725 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322001.txt b/Eawag/MSBNK-Eawag-EQ00322001.txt new file mode 100644 index 0000000000..1a3a0a66a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322001.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00322001 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-4748413b421a08b4ea42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0959 C8H13O+ 1 125.0961 -1.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 125.0959 31888756 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322002.txt b/Eawag/MSBNK-Eawag-EQ00322002.txt new file mode 100644 index 0000000000..edb704a7a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322002.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00322002 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-6bf79da77b78a51a92dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.1012 C7H13+ 1 97.1012 -0.02 + 125.0959 C8H13O+ 1 125.0961 -1.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 97.1012 494737 14 + 125.0959 34618296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322003.txt b/Eawag/MSBNK-Eawag-EQ00322003.txt new file mode 100644 index 0000000000..ed41b82aa5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322003.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00322003 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-52cbbb551e78b99bdc49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.2 + 57.0697 C4H9+ 1 57.0699 -2.67 + 69.0698 C5H9+ 1 69.0699 -1.28 + 83.0854 C6H11+ 1 83.0855 -1.06 + 97.101 C7H13+ 1 97.1012 -1.36 + 125.0959 C8H13O+ 1 125.0961 -1.29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 1003807.8 53 + 57.0697 448164.2 24 + 69.0698 339327.8 18 + 83.0854 264336.5 14 + 97.101 2024517.9 108 + 125.0959 18571592 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322004.txt b/Eawag/MSBNK-Eawag-EQ00322004.txt new file mode 100644 index 0000000000..01357dac39 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322004.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00322004 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-9800000000-e41fd59057f6f76521f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.78 + 57.0698 C4H9+ 1 57.0699 -1.2 + 69.0335 C4H5O+ 1 69.0335 -0.17 + 69.0698 C5H9+ 1 69.0699 -1.39 + 83.0853 C6H11+ 1 83.0855 -2.62 + 97.101 C7H13+ 1 97.1012 -1.36 + 125.0959 C8H13O+ 1 125.0961 -1.42 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0542 3879455.8 345 + 57.0698 2033713.1 181 + 69.0335 225984.6 20 + 69.0698 1403381 124 + 83.0853 648046.6 57 + 97.101 4024311.2 358 + 125.0959 11221932 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322005.txt b/Eawag/MSBNK-Eawag-EQ00322005.txt new file mode 100644 index 0000000000..2ba7232729 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322005.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00322005 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9200000000-a79eab2eb8170bbab60a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.25 + 55.0542 C4H7+ 1 55.0542 -0.72 + 57.0698 C4H9+ 1 57.0699 -0.6 + 69.0335 C4H5O+ 1 69.0335 -0.06 + 69.0698 C5H9+ 1 69.0699 -0.73 + 83.0855 C6H11+ 1 83.0855 -0.23 + 97.1011 C7H13+ 1 97.1012 -0.73 + 125.096 C8H13O+ 1 125.0961 -0.62 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0387 158683.4 25 + 55.0542 6206817.5 999 + 57.0698 4097685.8 659 + 69.0335 326185.3 52 + 69.0698 1771962.8 285 + 83.0855 788566.5 126 + 97.1011 2829938.5 455 + 125.096 3863005 621 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322006.txt b/Eawag/MSBNK-Eawag-EQ00322006.txt new file mode 100644 index 0000000000..0f75321ff0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322006.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00322006 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-09aaf075b53d83efa563 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.89 + 55.0542 C4H7+ 1 55.0542 -0.65 + 57.0698 C4H9+ 1 57.0699 -0.86 + 69.0336 C4H5O+ 1 69.0335 1.49 + 69.0698 C5H9+ 1 69.0699 -0.73 + 83.0853 C6H11+ 1 83.0855 -2.99 + 95.0493 C6H7O+ 1 95.0491 1.85 + 97.1011 C7H13+ 1 97.1012 -0.96 + 125.0958 C8H13O+ 1 125.0961 -2.27 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0386 114818.9 22 + 55.0542 5210689.5 999 + 57.0698 4054818 777 + 69.0336 189145.7 36 + 69.0698 1138712.8 218 + 83.0853 383170.8 73 + 95.0493 93245.5 17 + 97.1011 765574.4 146 + 125.0958 635760.6 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322007.txt b/Eawag/MSBNK-Eawag-EQ00322007.txt new file mode 100644 index 0000000000..b839451532 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322007.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00322007 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min +MS$FOCUSED_ION: BASE_PEAK 372.1566 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-e34d4e5f13dd26889d79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.13 + 57.0698 C4H9+ 1 57.0699 -0.86 + 67.0543 C5H7+ 1 67.0542 1.01 + 69.0699 C5H9+ 1 69.0699 0.82 + 95.0491 C6H7O+ 1 95.0491 -0.96 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 3225987.5 999 + 57.0698 2595015.5 803 + 67.0543 355595.2 110 + 69.0699 294468.6 91 + 95.0491 303991.1 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322008.txt b/Eawag/MSBNK-Eawag-EQ00322008.txt new file mode 100644 index 0000000000..b0a890176e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322008.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00322008 +RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3220 +CH$NAME: Fenpropathrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H23NO3 +CH$EXACT_MASS: 349.1677936 +CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 +CH$LINK: CAS 64257-84-7 +CH$LINK: CHEBI 39353 +CH$LINK: KEGG C18411 +CH$LINK: PUBCHEM CID:47326 +CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43074 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.161 min +MS$FOCUSED_ION: BASE_PEAK 350.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 152232239.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aor-9000000000-52dc1d372cc941041a0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.25 + 53.0385 C4H5+ 1 53.0386 -0.9 + 55.0542 C4H7+ 1 55.0542 -0.09 + 57.0699 C4H9+ 1 57.0699 -0.29 + 65.0385 C5H5+ 1 65.0386 -1.77 + 67.0542 C5H7+ 1 67.0542 -0.54 + 79.054 C6H7+ 1 79.0542 -3.46 + 95.0491 C6H7O+ 1 95.0491 -0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 51.0228 44604 47 + 53.0385 189745.6 200 + 55.0542 947284.8 999 + 57.0699 657548.1 693 + 65.0385 261448.9 275 + 67.0542 661795.4 697 + 79.054 72881.2 76 + 95.0491 403767.8 425 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322201.txt b/Eawag/MSBNK-Eawag-EQ00322201.txt new file mode 100644 index 0000000000..45735673d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322201.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00322201 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.687 min +MS$FOCUSED_ION: BASE_PEAK 398.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0921000000-f16fe6bebebd74813392 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.1007 C9H13+ 1 121.1012 -3.88 + 123.1166 C9H15+ 1 123.1168 -2.23 + 151.1114 C10H15O+ 1 151.1117 -2.41 + 181.0649 C13H9O+ 1 181.0648 0.54 + 208.0753 C14H10NO+ 1 208.0757 -2.05 + 226.0856 C14H12NO2+ 1 226.0863 -2.98 + 248.1066 C17H14NO+ 1 248.107 -1.73 + 330.1846 C23H24NO+ 1 330.1852 -1.8 + 376.1903 C24H26NO3+ 1 376.1907 -1.06 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.1007 166020.6 14 + 123.1166 1907006.9 165 + 151.1114 11522359 999 + 181.0649 248990.5 21 + 208.0753 2506893.8 217 + 226.0856 435763.9 37 + 248.1066 199895.8 17 + 330.1846 720967.9 62 + 376.1903 1290697 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322202.txt b/Eawag/MSBNK-Eawag-EQ00322202.txt new file mode 100644 index 0000000000..45ccb3282b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322202.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00322202 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.687 min +MS$FOCUSED_ION: BASE_PEAK 398.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-0900000000-be0ac81918c824a0e41e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -1.29 + 69.0698 C5H9+ 1 69.0699 -0.4 + 81.0697 C6H9+ 1 81.0699 -2.47 + 93.0695 C7H9+ 1 93.0699 -3.93 + 107.0851 C8H11+ 1 107.0855 -3.9 + 109.101 C8H13+ 1 109.1012 -1.82 + 121.1009 C9H13+ 1 121.1012 -1.92 + 122.1089 C9H14+ 1 122.109 -0.98 + 123.1166 C9H15+ 1 123.1168 -1.86 + 133.101 C10H13+ 1 133.1012 -1.56 + 151.1114 C10H15O+ 1 151.1117 -2.01 + 180.0803 C13H10N+ 1 180.0808 -2.73 + 181.0645 C13H9O+ 1 181.0648 -1.48 + 198.0911 C13H12NO+ 1 198.0913 -1.12 + 208.0753 C14H10NO+ 1 208.0757 -1.68 + 226.0857 C14H12NO2+ 1 226.0863 -2.64 + 248.1068 C17H14NO+ 1 248.107 -0.75 + 330.1851 C23H24NO+ 1 330.1852 -0.41 + 376.1902 C24H26NO3+ 1 376.1907 -1.39 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 59.0491 64411.4 10 + 69.0698 87749.8 14 + 81.0697 397963.8 63 + 93.0695 77900.4 12 + 107.0851 245697.4 39 + 109.101 209514.4 33 + 121.1009 247901.6 39 + 122.1089 223480.7 35 + 123.1166 5914206.5 950 + 133.101 146132.3 23 + 151.1114 6218159.5 999 + 180.0803 366503.3 58 + 181.0645 2094196.6 336 + 198.0911 110480.5 17 + 208.0753 943695.2 151 + 226.0857 263154.3 42 + 248.1068 133811 21 + 330.1851 233146.8 37 + 376.1902 381378.5 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322203.txt b/Eawag/MSBNK-Eawag-EQ00322203.txt new file mode 100644 index 0000000000..9672628c0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322203.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00322203 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.687 min +MS$FOCUSED_ION: BASE_PEAK 398.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00e9-2900000000-a321f949f3e2bb7c290c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.6 + 59.049 C3H7O+ 1 59.0491 -2.26 + 67.0541 C5H7+ 1 67.0542 -1.72 + 69.0334 C4H5O+ 1 69.0335 -1.82 + 69.0698 C5H9+ 1 69.0699 -0.95 + 81.0697 C6H9+ 1 81.0699 -1.81 + 93.0698 C7H9+ 1 93.0699 -1.31 + 95.0491 C6H7O+ 1 95.0491 -0.15 + 95.0854 C7H11+ 1 95.0855 -1.37 + 105.0698 C8H9+ 1 105.0699 -0.82 + 107.0853 C8H11+ 1 107.0855 -2.41 + 109.0646 C7H9O+ 1 109.0648 -2.03 + 109.101 C8H13+ 1 109.1012 -1.89 + 121.1008 C9H13+ 1 121.1012 -2.81 + 123.1166 C9H15+ 1 123.1168 -2.1 + 151.1114 C10H15O+ 1 151.1117 -2.01 + 180.0802 C13H10N+ 1 180.0808 -3.24 + 181.0643 C13H9O+ 1 181.0648 -2.74 + 198.0906 C13H12NO+ 1 198.0913 -3.89 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.0698 308218.7 52 + 59.049 130475.8 22 + 67.0541 387078.5 66 + 69.0334 124157 21 + 69.0698 154473.9 26 + 81.0697 2243787.8 383 + 93.0698 137919.9 23 + 95.0491 132153.9 22 + 95.0854 363315.1 62 + 105.0698 63267.8 10 + 107.0853 460199.8 78 + 109.0646 478773.1 81 + 109.101 372916.7 63 + 121.1008 308005.3 52 + 123.1166 5839505.5 999 + 151.1114 1615364.5 276 + 180.0802 572234.5 97 + 181.0643 2483703.8 424 + 198.0906 96550.4 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322204.txt b/Eawag/MSBNK-Eawag-EQ00322204.txt new file mode 100644 index 0000000000..b0c41fd5dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322204.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00322204 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.687 min +MS$FOCUSED_ION: BASE_PEAK 398.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-8900000000-ebd64344b9f8b024bb61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.95 + 57.0698 C4H9+ 1 57.0699 -1.13 + 59.0491 C3H7O+ 1 59.0491 -0.13 + 67.054 C5H7+ 1 67.0542 -3.43 + 69.0333 C4H5O+ 1 69.0335 -2.05 + 69.0699 C5H9+ 1 69.0699 0.38 + 79.0541 C6H7+ 1 79.0542 -2.12 + 81.0697 C6H9+ 1 81.0699 -1.81 + 91.0545 C7H7+ 1 91.0542 2.76 + 93.07 C7H9+ 1 93.0699 1.32 + 95.0491 C6H7O+ 1 95.0491 -0.15 + 95.0854 C7H11+ 1 95.0855 -1.2 + 105.0698 C8H9+ 1 105.0699 -1.18 + 107.0853 C8H11+ 1 107.0855 -2.41 + 109.0646 C7H9O+ 1 109.0648 -1.4 + 109.1008 C8H13+ 1 109.1012 -3.15 + 121.1007 C9H13+ 1 121.1012 -3.62 + 123.1166 C9H15+ 1 123.1168 -1.86 + 133.0519 C8H7NO+ 1 133.0522 -2.28 + 133.1011 C10H13+ 1 133.1012 -0.53 + 151.1117 C10H15O+ 1 151.1117 -0.49 + 153.0695 C12H9+ 1 153.0699 -2.68 + 180.0805 C13H10N+ 1 180.0808 -1.29 + 181.0643 C13H9O+ 1 181.0648 -2.83 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0543 194013.8 54 + 57.0698 315739.4 88 + 59.0491 135770 38 + 67.054 537132.9 150 + 69.0333 197685.7 55 + 69.0699 181879.5 51 + 79.0541 259441.1 72 + 81.0697 3561019.2 999 + 91.0545 62428.6 17 + 93.07 185721.6 52 + 95.0491 142920.3 40 + 95.0854 614161.1 172 + 105.0698 207970.2 58 + 107.0853 483827.3 135 + 109.0646 340401.9 95 + 109.1008 188962.7 53 + 121.1007 185282.9 51 + 123.1166 2247664.2 630 + 133.0519 168093.3 47 + 133.1011 85763.3 24 + 151.1117 194355.8 54 + 153.0695 299243.3 83 + 180.0805 480791.5 134 + 181.0643 1987729 557 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322205.txt b/Eawag/MSBNK-Eawag-EQ00322205.txt new file mode 100644 index 0000000000..bf513dd0a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322205.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00322205 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.687 min +MS$FOCUSED_ION: BASE_PEAK 398.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9500000000-10f9aa7bce46c29987ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.27 + 55.0542 C4H7+ 1 55.0542 -1.06 + 57.07 C4H9+ 1 57.0699 1.41 + 65.0385 C5H5+ 1 65.0386 -0.77 + 67.0542 C5H7+ 1 67.0542 -1.04 + 69.0332 C4H5O+ 1 69.0335 -3.7 + 69.0697 C5H9+ 1 69.0699 -3.27 + 77.0385 C6H5+ 1 77.0386 -0.46 + 79.0541 C6H7+ 1 79.0542 -1.45 + 81.0697 C6H9+ 1 81.0699 -1.62 + 91.0541 C7H7+ 1 91.0542 -1.51 + 93.0699 C7H9+ 1 93.0699 0.5 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 95.0854 C7H11+ 1 95.0855 -1.28 + 105.0695 C8H9+ 1 105.0699 -3.65 + 107.0854 C8H11+ 1 107.0855 -1.62 + 108.0933 C8H12+ 1 108.0934 -0.42 + 109.0646 C7H9O+ 1 109.0648 -1.82 + 109.1013 C8H13+ 1 109.1012 1.25 + 121.1013 C9H13+ 1 121.1012 0.72 + 123.1167 C9H15+ 1 123.1168 -1.24 + 152.0617 C12H8+ 1 152.0621 -2.23 + 153.0693 C12H9+ 1 153.0699 -3.57 + 181.0643 C13H9O+ 1 181.0648 -2.49 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 53.0386 87038.2 20 + 55.0542 408794.5 98 + 57.07 308389.8 74 + 65.0385 89925.9 21 + 67.0542 808725.4 194 + 69.0332 334850.9 80 + 69.0697 313732.6 75 + 77.0385 90973.5 21 + 79.0541 709415.3 170 + 81.0697 4154614.2 999 + 91.0541 239949.5 57 + 93.0699 237262 57 + 95.0491 173366.2 41 + 95.0854 615246.9 147 + 105.0695 301871.5 72 + 107.0854 440983.7 106 + 108.0933 93103 22 + 109.0646 275473.2 66 + 109.1013 109600.3 26 + 121.1013 115628.2 27 + 123.1167 738034.6 177 + 152.0617 420772.1 101 + 153.0693 343241.1 82 + 181.0643 1992004.1 478 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322206.txt b/Eawag/MSBNK-Eawag-EQ00322206.txt new file mode 100644 index 0000000000..011f891bab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322206.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00322206 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.687 min +MS$FOCUSED_ION: BASE_PEAK 398.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9300000000-0074bc1326fd8bbd0db0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.42 + 55.0541 C4H7+ 1 55.0542 -1.48 + 57.0699 C4H9+ 1 57.0699 -0.26 + 59.0492 C3H7O+ 1 59.0491 1.23 + 65.0385 C5H5+ 1 65.0386 -1.83 + 67.0541 C5H7+ 1 67.0542 -1.84 + 69.0333 C4H5O+ 1 69.0335 -2.82 + 69.0698 C5H9+ 1 69.0699 -0.62 + 77.0384 C6H5+ 1 77.0386 -2.73 + 79.0541 C6H7+ 1 79.0542 -1.74 + 81.0697 C6H9+ 1 81.0699 -1.62 + 91.054 C7H7+ 1 91.0542 -2.1 + 93.0696 C7H9+ 1 93.0699 -2.86 + 95.0489 C6H7O+ 1 95.0491 -2.48 + 95.0854 C7H11+ 1 95.0855 -1.28 + 105.0698 C8H9+ 1 105.0699 -0.75 + 107.0852 C8H11+ 1 107.0855 -3.33 + 123.1168 C9H15+ 1 123.1168 -0.18 + 152.0617 C12H8+ 1 152.0621 -2.03 + 153.0699 C12H9+ 1 153.0699 0.12 + 181.0642 C13H9O+ 1 181.0648 -3.33 + 206.0596 C14H8NO+ 1 206.06 -2.21 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 53.0385 212562.6 77 + 55.0541 492825.1 178 + 57.0699 141366.6 51 + 59.0492 94530.3 34 + 65.0385 169819 61 + 67.0541 761961.8 276 + 69.0333 272948.6 99 + 69.0698 237331.7 86 + 77.0384 185151.6 67 + 79.0541 1146669.1 416 + 81.0697 2751781.5 999 + 91.054 447745.8 162 + 93.0696 291607.8 105 + 95.0489 205908.2 74 + 95.0854 387102.9 140 + 105.0698 237271.2 86 + 107.0852 262839.3 95 + 123.1168 154195.6 55 + 152.0617 885384.4 321 + 153.0699 272515.3 98 + 181.0642 1101504.4 399 + 206.0596 133881.2 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322207.txt b/Eawag/MSBNK-Eawag-EQ00322207.txt new file mode 100644 index 0000000000..8192c58751 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322207.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-Eawag-EQ00322207 +RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3222 +CH$NAME: Cyphenothrin +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H25NO3 +CH$EXACT_MASS: 375.1834437 +CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 +CH$LINK: CAS 64312-65-8 +CH$LINK: CHEBI 31450 +CH$LINK: KEGG D01511 +CH$LINK: PUBCHEM CID:38283 +CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35087 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.988 min +MS$FOCUSED_ION: BASE_PEAK 376.1907 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 107971715.93 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-9500000000-c05ebd23d1174e76aefe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.87 + 51.0229 C4H3+ 1 51.0229 -0.53 + 53.0021 C3HO+ 1 53.0022 -1.11 + 53.0385 C4H5+ 1 53.0386 -0.54 + 55.0542 C4H7+ 1 55.0542 -0.58 + 59.0491 C3H7O+ 1 59.0491 -1.14 + 65.0385 C5H5+ 1 65.0386 -1.07 + 66.0464 C5H6+ 1 66.0464 0.65 + 67.0542 C5H7+ 1 67.0542 -0.65 + 69.0335 C4H5O+ 1 69.0335 0.41 + 69.0697 C5H9+ 1 69.0699 -2.25 + 75.0229 C6H3+ 1 75.0229 -0.38 + 77.0384 C6H5+ 1 77.0386 -2.18 + 78.0463 C6H6+ 1 78.0464 -0.98 + 79.0541 C6H7+ 1 79.0542 -1.05 + 81.0699 C6H9+ 1 81.0699 -0.28 + 89.0384 C7H5+ 1 89.0386 -1.56 + 91.0542 C7H7+ 1 91.0542 -0.62 + 93.0699 C7H9+ 1 93.0699 -0.04 + 95.0491 C6H7O+ 1 95.0491 -0.9 + 95.0853 C7H11+ 1 95.0855 -2.03 + 102.0464 C8H6+ 1 102.0464 0.21 + 103.0541 C8H7+ 1 103.0542 -1.15 + 104.0493 C7H6N+ 1 104.0495 -1.57 + 105.0697 C8H9+ 1 105.0699 -1.31 + 107.0491 C7H7O+ 1 107.0491 -0.46 + 107.0852 C8H11+ 1 107.0855 -3.11 + 109.0648 C7H9O+ 1 109.0648 0 + 113.0384 C9H5+ 1 113.0386 -1.53 + 115.0541 C9H7+ 1 115.0542 -1.01 + 126.0463 C10H6+ 1 126.0464 -0.59 + 127.0539 C10H7+ 1 127.0542 -2.67 + 128.0621 C10H8+ 1 128.0621 -0.01 + 139.0542 C11H7+ 1 139.0542 -0.15 + 140.0497 C10H6N+ 1 140.0495 1.64 + 141.0697 C11H9+ 1 141.0699 -0.97 + 145.0648 C10H9O+ 1 145.0648 -0.16 + 150.0464 C12H6+ 1 150.0464 0.08 + 151.054 C12H7+ 1 151.0542 -1.21 + 152.0619 C12H8+ 1 152.0621 -0.68 + 153.0696 C12H9+ 1 153.0699 -1.85 + 154.065 C11H8N+ 1 154.0651 -0.9 + 155.0491 C11H7O+ 1 155.0491 -0.55 + 164.0489 C12H6N+ 1 164.0495 -3.37 + 165.0696 C13H9+ 1 165.0699 -1.51 + 169.0646 C12H9O+ 1 169.0648 -1.35 + 177.0565 C13H7N+ 1 177.0573 -4.75 + 178.0778 C14H10+ 1 178.0777 0.42 + 181.065 C13H9O+ 1 181.0648 1.1 + 206.0598 C14H8NO+ 1 206.06 -1.21 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 50.015 144489.2 46 + 51.0229 555030.2 179 + 53.0021 124266.6 40 + 53.0385 1095859.2 355 + 55.0542 720132.1 233 + 59.0491 71159.3 23 + 65.0385 883711.2 286 + 66.0464 162796.9 52 + 67.0542 862209.3 279 + 69.0335 169914.4 55 + 69.0697 119571.3 38 + 75.0229 94712 30 + 77.0384 258687.8 83 + 78.0463 136141.9 44 + 79.0541 2276362.2 737 + 81.0699 1315091.2 426 + 89.0384 106857.1 34 + 91.0542 1206511 390 + 93.0699 598467.1 193 + 95.0491 1496820.4 484 + 95.0853 100712 32 + 102.0464 45249.9 14 + 103.0541 178464.9 57 + 104.0493 143159.6 46 + 105.0697 154166.6 49 + 107.0491 48333 15 + 107.0852 59127.3 19 + 109.0648 92565.1 29 + 113.0384 85306.2 27 + 115.0541 435450.6 141 + 126.0463 191821.6 62 + 127.0539 333010.4 107 + 128.0621 256292.1 83 + 139.0542 464845.9 150 + 140.0497 208422.7 67 + 141.0697 93198 30 + 145.0648 294626 95 + 150.0464 248937.1 80 + 151.054 75312.7 24 + 152.0619 3083593.8 999 + 153.0696 137122.1 44 + 154.065 86658.9 28 + 155.0491 70007.4 22 + 164.0489 109775.1 35 + 165.0696 196374.6 63 + 169.0646 598259.4 193 + 177.0565 55418 17 + 178.0778 67257.4 21 + 181.065 237000.3 76 + 206.0598 254965.5 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322501.txt b/Eawag/MSBNK-Eawag-EQ00322501.txt new file mode 100644 index 0000000000..bd496fdf1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322501.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00322501 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0290000000-73cab634c0a502d1a953 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0806 C13H10N+ 2 180.0808 -1.23 + 181.0645 C13H9O+ 2 181.0648 -1.52 + 208.0755 C14H10NO+ 2 208.0757 -1.08 + 250.0595 C14H9F3O+ 3 250.06 -1.97 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 180.0806 1156459.5 46 + 181.0645 6753302.5 273 + 208.0755 24644664 999 + 250.0595 296150.6 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322502.txt b/Eawag/MSBNK-Eawag-EQ00322502.txt new file mode 100644 index 0000000000..7e6b9f2a43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322502.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00322502 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0910000000-8b76589f248a065a7d20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0806 C13H10N+ 2 180.0808 -0.98 + 181.0645 C13H9O+ 2 181.0648 -1.35 + 208.0755 C14H10NO+ 2 208.0757 -0.79 + 250.0603 C11H12ClF3N+ 2 250.0605 -0.81 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 180.0806 3891628.2 181 + 181.0645 21371828 999 + 208.0755 4785641 223 + 250.0603 811938.6 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322503.txt b/Eawag/MSBNK-Eawag-EQ00322503.txt new file mode 100644 index 0000000000..622b6d7ff6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322503.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00322503 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0910000000-f07998e61232ab3c7829 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0698 C12H9+ 1 153.0699 -0.75 + 168.0569 C12H8O+ 2 168.057 -0.2 + 180.0806 C13H10N+ 2 180.0808 -0.98 + 181.0646 C13H9O+ 2 181.0648 -1.26 + 207.0677 C14H9NO+ 2 207.0679 -0.81 + 208.0755 C14H10NO+ 2 208.0757 -0.93 + 250.0602 C14H9F3O+ 2 250.06 0.71 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 153.0698 1403974.8 55 + 168.0569 443825.7 17 + 180.0806 5324877 212 + 181.0646 25072404 999 + 207.0677 626197.8 24 + 208.0755 2166018.2 86 + 250.0602 821880.7 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322504.txt b/Eawag/MSBNK-Eawag-EQ00322504.txt new file mode 100644 index 0000000000..4a614be9f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322504.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00322504 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-9897e827d2e9d9157ab9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0491 C6H7O+ 1 95.0491 -0.5 + 152.0619 C12H8+ 1 152.0621 -0.88 + 153.0697 C12H9+ 1 153.0699 -0.85 + 168.0568 C12H8O+ 2 168.057 -0.83 + 169.0646 C12H9O+ 2 169.0648 -1.17 + 180.0806 C13H10N+ 2 180.0808 -0.98 + 181.0645 C13H9O+ 2 181.0648 -1.43 + 190.0648 C14H8N+ 2 190.0651 -1.97 + 205.998 C8H4ClF3N+ 2 205.9979 0.36 + 206.0597 C14H8NO+ 2 206.06 -1.66 + 207.0677 C14H9NO+ 2 207.0679 -0.67 + 208.0755 C14H10NO+ 2 208.0757 -0.86 + 250.0603 C11H12ClF3N+ 2 250.0605 -0.87 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 95.0491 317798.8 17 + 152.0619 1522955.1 83 + 153.0697 3130520.5 172 + 168.0568 832720.6 45 + 169.0646 193199.9 10 + 180.0806 3253406.5 178 + 181.0645 18180988 999 + 190.0648 283192.2 15 + 205.998 205375.5 11 + 206.0597 312657.8 17 + 207.0677 1156575 63 + 208.0755 535702.8 29 + 250.0603 383691 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322505.txt b/Eawag/MSBNK-Eawag-EQ00322505.txt new file mode 100644 index 0000000000..46f1f45b8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322505.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00322505 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f89-0900000000-2f335d4c8fb992ad48c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.18 + 77.0384 C6H5+ 1 77.0386 -2.18 + 95.0491 C6H7O+ 1 95.0491 -0.58 + 105.0446 C6H5N2+ 1 105.0447 -0.9 + 127.0544 C10H7+ 1 127.0542 1.29 + 139.0542 C11H7+ 1 139.0542 -0.04 + 140.0494 C10H6N+ 1 140.0495 -0.21 + 140.062 C11H8+ 1 140.0621 -0.67 + 145.0649 C10H9O+ 2 145.0648 0.57 + 152.062 C12H8+ 1 152.0621 -0.48 + 153.0697 C12H9+ 1 153.0699 -0.85 + 154.0652 C11H8N+ 1 154.0651 0.38 + 155.0488 C11H7O+ 1 155.0491 -2.32 + 155.0603 C10H7N2+ 1 155.0604 -0.17 + 168.0568 C12H8O+ 2 168.057 -0.83 + 169.0647 C12H9O+ 2 169.0648 -0.72 + 178.0652 C13H8N+ 1 178.0651 0.18 + 179.0732 C13H9N+ 1 179.073 1.21 + 180.0806 C13H10N+ 2 180.0808 -1.15 + 181.0646 C13H9O+ 2 181.0648 -1.18 + 190.065 C14H8N+ 2 190.0651 -0.92 + 193.0517 C13H7NO+ 1 193.0522 -2.62 + 205.9978 C8H4ClF3N+ 2 205.9979 -0.31 + 206.0599 C14H8NO+ 2 206.06 -0.55 + 207.0677 C14H9NO+ 2 207.0679 -0.59 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 53.0386 245702.1 17 + 77.0384 171629.3 11 + 95.0491 748206.4 51 + 105.0446 221399.1 15 + 127.0544 176190.8 12 + 139.0542 236962.7 16 + 140.0494 304857.3 21 + 140.062 153108.9 10 + 145.0649 316031.9 21 + 152.062 6566608.5 455 + 153.0697 3220744 223 + 154.0652 244325.5 16 + 155.0488 270796.9 18 + 155.0603 320476.5 22 + 168.0568 1005632.1 69 + 169.0647 750348.9 52 + 178.0652 303055.9 21 + 179.0732 210160.1 14 + 180.0806 1436519.1 99 + 181.0646 14403493 999 + 190.065 302194.2 20 + 193.0517 212552.5 14 + 205.9978 209795.6 14 + 206.0599 1153610.5 80 + 207.0677 923107.1 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322506.txt b/Eawag/MSBNK-Eawag-EQ00322506.txt new file mode 100644 index 0000000000..5cdaf939f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322506.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ00322506 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ue9-0900000000-9cf055e5ad3f4656a8f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.0229 C4H3+ 1 51.0229 -0.68 + 53.0385 C4H5+ 1 53.0386 -0.69 + 77.0384 C6H5+ 1 77.0386 -1.79 + 95.0491 C6H7O+ 1 95.0491 -0.74 + 103.0541 C8H7+ 1 103.0542 -1.52 + 105.0448 C6H5N2+ 1 105.0447 0.77 + 115.0542 C9H7+ 1 115.0542 -0.54 + 126.0465 C10H6+ 1 126.0464 0.98 + 127.0541 C10H7+ 1 127.0542 -0.93 + 128.0619 C10H8+ 1 128.0621 -0.96 + 139.0541 C11H7+ 1 139.0542 -0.59 + 140.0495 C10H6N+ 1 140.0495 0.11 + 140.0619 C11H8+ 1 140.0621 -0.78 + 145.0648 C10H9O+ 2 145.0648 -0.16 + 150.0462 C12H6+ 1 150.0464 -1.14 + 151.054 C12H7+ 1 151.0542 -1.81 + 152.0619 C12H8+ 1 152.0621 -0.78 + 153.0576 C11H7N+ 1 153.0573 1.96 + 153.0696 C12H9+ 1 153.0699 -1.55 + 154.065 C11H8N+ 1 154.0651 -0.71 + 155.0488 C11H7O+ 1 155.0491 -2.02 + 155.0604 C10H7N2+ 1 155.0604 0.22 + 163.0539 C13H7+ 2 163.0542 -2.03 + 164.0493 C12H6N+ 1 164.0495 -1.33 + 168.0568 C12H8O+ 2 168.057 -0.83 + 169.0647 C12H9O+ 2 169.0648 -0.81 + 177.057 C13H7N+ 2 177.0573 -1.73 + 178.065 C13H8N+ 1 178.0651 -0.51 + 178.9869 C7H3ClF3+ 1 178.987 -0.27 + 179.06 C12H7N2+ 2 179.0604 -2.01 + 180.0805 C13H10N+ 2 180.0808 -1.57 + 181.0646 C13H9O+ 2 181.0648 -1.26 + 190.0654 C14H8N+ 2 190.0651 1.33 + 193.0522 C13H7NO+ 2 193.0522 -0.17 + 205.9985 C8H4ClF3N+ 1 205.9979 2.8 + 206.0599 C14H8NO+ 2 206.06 -0.62 + 207.0679 C14H9NO+ 2 207.0679 0.22 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 50.0151 102295.4 11 + 51.0229 158304.2 17 + 53.0385 287103.3 30 + 77.0384 221054.9 23 + 95.0491 922271.3 99 + 103.0541 135307.4 14 + 105.0448 276866.9 29 + 115.0542 260837.5 28 + 126.0465 135393.8 14 + 127.0541 483785.3 52 + 128.0619 178480.6 19 + 139.0541 538828.9 58 + 140.0495 334220.2 36 + 140.0619 153192.1 16 + 145.0648 595193 64 + 150.0462 111090.1 11 + 151.054 110653.4 11 + 152.0619 9263775 999 + 153.0576 124564.7 13 + 153.0696 1322070.6 142 + 154.065 153340.3 16 + 155.0488 419874.7 45 + 155.0604 579016.5 62 + 163.0539 160387 17 + 164.0493 169986.9 18 + 168.0568 542903.4 58 + 169.0647 1153379.9 124 + 177.057 94246.7 10 + 178.065 355015.4 38 + 178.9869 161043.5 17 + 179.06 291743.4 31 + 180.0805 332007.5 35 + 181.0646 6108923 658 + 190.0654 121678.9 13 + 193.0522 214498.1 23 + 205.9985 97909.8 10 + 206.0599 1286553.1 138 + 207.0679 263361.7 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322507.txt b/Eawag/MSBNK-Eawag-EQ00322507.txt new file mode 100644 index 0000000000..76f0845482 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322507.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ00322507 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2900000000-5a5f92670454aead6ed1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.42 + 51.0229 C4H3+ 1 51.0229 -0.53 + 53.0022 C3HO+ 1 53.0022 0.11 + 53.0386 C4H5+ 1 53.0386 -0.4 + 62.0151 C5H2+ 1 62.0151 -0.26 + 63.0229 C5H3+ 1 63.0229 -1.02 + 74.015 C6H2+ 1 74.0151 -1.44 + 75.0228 C6H3+ 1 75.0229 -1.4 + 77.0385 C6H5+ 1 77.0386 -1.49 + 78.0465 C6H6+ 1 78.0464 0.77 + 88.0307 C7H4+ 1 88.0308 -1.01 + 89.0385 C7H5+ 1 89.0386 -1.13 + 91.0542 C7H7+ 1 91.0542 -0.29 + 95.0491 C6H7O+ 1 95.0491 -0.82 + 102.0463 C8H6+ 1 102.0464 -0.76 + 105.0447 C6H5N2+ 1 105.0447 -0.32 + 114.0338 C8H4N+ 1 114.0338 -0.44 + 115.0541 C9H7+ 1 115.0542 -1.01 + 126.0463 C10H6+ 1 126.0464 -0.41 + 127.0541 C10H7+ 1 127.0542 -1.05 + 128.062 C10H8+ 1 128.0621 -0.25 + 129.0447 C8H5N2+ 1 129.0447 -0.53 + 132.0569 C9H8O+ 2 132.057 -0.21 + 137.0386 C11H5+ 1 137.0386 0.03 + 139.0541 C11H7+ 1 139.0542 -0.69 + 140.0496 C10H6N+ 1 140.0495 0.77 + 145.0647 C10H9O+ 2 145.0648 -0.48 + 150.0463 C12H6+ 1 150.0464 -0.73 + 151.054 C12H7+ 1 151.0542 -1.61 + 152.0619 C12H8+ 1 152.0621 -0.88 + 153.0697 C12H9+ 1 153.0699 -1.45 + 155.0486 C11H7O+ 1 155.0491 -3.2 + 163.054 C13H7+ 1 163.0542 -1.28 + 164.0492 C12H6N+ 2 164.0495 -1.42 + 169.0646 C12H9O+ 2 169.0648 -1.17 + 177.0571 C13H7N+ 1 177.0573 -0.87 + 178.0652 C13H8N+ 1 178.0651 0.26 + 179.061 C12H7N2+ 2 179.0604 3.53 + 181.0645 C13H9O+ 2 181.0648 -1.43 + 206.0599 C14H8NO+ 2 206.06 -0.62 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 50.0151 481756.4 50 + 51.0229 717142.7 75 + 53.0022 118814.5 12 + 53.0386 444517.8 46 + 62.0151 183396.9 19 + 63.0229 226585.5 23 + 74.015 181822 19 + 75.0228 414659.4 43 + 77.0385 400883.6 41 + 78.0465 119027.8 12 + 88.0307 179005 18 + 89.0385 226107.6 23 + 91.0542 177710.2 18 + 95.0491 1383353.2 144 + 102.0463 239594.1 25 + 105.0447 418583 43 + 114.0338 166272.4 17 + 115.0541 552832.4 57 + 126.0463 992537.4 103 + 127.0541 1102265.6 115 + 128.062 241049 25 + 129.0447 129599.5 13 + 132.0569 98180.6 10 + 137.0386 96751.4 10 + 139.0541 1264496.6 132 + 140.0496 505563.8 52 + 145.0647 893548.6 93 + 150.0463 755193.4 79 + 151.054 249931.9 26 + 152.0619 9541064 999 + 153.0697 184827.6 19 + 155.0486 255313.1 26 + 163.054 111630.4 11 + 164.0492 418208.2 43 + 169.0646 2228647.5 233 + 177.0571 356327.3 37 + 178.0652 200789.3 21 + 179.061 423327.3 44 + 181.0645 726111.8 76 + 206.0599 755617.3 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322508.txt b/Eawag/MSBNK-Eawag-EQ00322508.txt new file mode 100644 index 0000000000..a988f5978b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322508.txt @@ -0,0 +1,157 @@ +ACCESSION: MSBNK-Eawag-EQ00322508 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-5900000000-dfeb702c71237d92a716 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.19 + 51.0229 C4H3+ 1 51.0229 -0.15 + 53.0022 C3HO+ 1 53.0022 -0.1 + 53.0385 C4H5+ 1 53.0386 -0.61 + 61.0072 C5H+ 1 61.0073 -0.46 + 62.0151 C5H2+ 1 62.0151 -0.69 + 63.0229 C5H3+ 1 63.0229 -1.02 + 64.018 C4H2N+ 1 64.0182 -2.9 + 65.0022 C4HO+ 1 65.0022 -0.59 + 65.0385 C5H5+ 1 65.0386 -0.83 + 68.9946 CF3+ 1 68.9947 -1.2 + 74.015 C6H2+ 1 74.0151 -1.44 + 75.0229 C6H3+ 1 75.0229 -0.99 + 76.0306 C6H4+ 1 76.0308 -1.43 + 77.0385 C6H5+ 1 77.0386 -1.49 + 78.0464 C6H6+ 1 78.0464 -0.3 + 81.0334 C5H5O+ 1 81.0335 -1.11 + 87.0229 C7H3+ 1 87.0229 -0.43 + 88.0181 C6H2N+ 1 88.0182 -1.23 + 88.0306 C7H4+ 1 88.0308 -1.61 + 89.0385 C7H5+ 1 89.0386 -0.79 + 90.0463 C7H6+ 1 90.0464 -1.43 + 91.0542 C7H7+ 1 91.0542 0.05 + 94.041 C6H6O+ 1 94.0413 -2.98 + 95.0491 C6H7O+ 1 95.0491 -0.66 + 98.015 C8H2+ 1 98.0151 -1.46 + 99.0228 C8H3+ 1 99.0229 -1.25 + 100.0306 C8H4+ 1 100.0308 -1.57 + 101.0385 C8H5+ 1 101.0386 -0.75 + 102.0464 C8H6+ 1 102.0464 -0.47 + 103.0541 C8H7+ 1 103.0542 -1.52 + 105.0448 C6H5N2+ 1 105.0447 0.34 + 111.0229 C9H3+ 1 111.0229 0.21 + 113.0385 C9H5+ 1 113.0386 -0.85 + 114.0338 C8H4N+ 1 114.0338 0.17 + 115.0542 C9H7+ 1 115.0542 -0.48 + 119.0492 C8H7O+ 2 119.0491 0.74 + 125.0385 C10H5+ 1 125.0386 -0.26 + 126.0463 C10H6+ 1 126.0464 -0.47 + 127.0542 C10H7+ 1 127.0542 -0.33 + 128.0621 C10H8+ 1 128.0621 0.23 + 132.0568 C9H8O+ 2 132.057 -0.91 + 137.0385 C11H5+ 1 137.0386 -0.75 + 139.0541 C11H7+ 1 139.0542 -0.59 + 140.0493 C10H6N+ 1 140.0495 -0.98 + 145.0647 C10H9O+ 2 145.0648 -0.79 + 150.0464 C12H6+ 1 150.0464 -0.32 + 151.0541 C12H7+ 1 151.0542 -0.7 + 152.0619 C12H8+ 1 152.0621 -0.78 + 153.0571 C11H7N+ 1 153.0573 -1.63 + 155.0486 C11H7O+ 1 155.0491 -3.4 + 155.06 C10H7N2+ 2 155.0604 -2.34 + 164.0492 C12H6N+ 2 164.0495 -1.61 + 169.0646 C12H9O+ 2 169.0648 -0.9 + 179.0607 C12H7N2+ 2 179.0604 2.08 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 50.0151 834150.4 230 + 51.0229 1168023.5 322 + 53.0022 126806.1 35 + 53.0385 453427.5 125 + 61.0072 164962.2 45 + 62.0151 417638.8 115 + 63.0229 542744.1 150 + 64.018 39939.2 11 + 65.0022 71421.3 19 + 65.0385 198940.7 54 + 68.9946 39071.7 10 + 74.015 565411.4 156 + 75.0229 826550.6 228 + 76.0306 220762.8 61 + 77.0385 422928.3 116 + 78.0464 300784.6 83 + 81.0334 57989.1 16 + 87.0229 277987.1 76 + 88.0181 74335.4 20 + 88.0306 228726.8 63 + 89.0385 383559.4 106 + 90.0463 58970.1 16 + 91.0542 110569.3 30 + 94.041 36861.7 10 + 95.0491 1460900.1 403 + 98.015 174531.2 48 + 99.0228 193428.6 53 + 100.0306 64952.6 17 + 101.0385 76543.3 21 + 102.0464 587823.2 162 + 103.0541 104272.8 28 + 105.0448 386642.9 106 + 111.0229 47549.8 13 + 113.0385 484459.5 133 + 114.0338 170435.2 47 + 115.0542 525953.8 145 + 119.0492 153180 42 + 125.0385 169379.5 46 + 126.0463 1605962.5 443 + 127.0542 451031.1 124 + 128.0621 116677.4 32 + 132.0568 60538.4 16 + 137.0385 185653.8 51 + 139.0541 789090.6 218 + 140.0493 244557.4 67 + 145.0647 294476.2 81 + 150.0464 1420951.4 392 + 151.0541 205112.8 56 + 152.0619 3613818.8 999 + 153.0571 50453.9 13 + 155.0486 46965.1 12 + 155.06 273944.7 75 + 164.0492 213259.6 58 + 169.0646 2076834.6 574 + 179.0607 341277.8 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ00322509.txt b/Eawag/MSBNK-Eawag-EQ00322509.txt new file mode 100644 index 0000000000..5a9f30428d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00322509.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Eawag-EQ00322509 +RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3225 +CH$NAME: tau-Fluvalinate +CH$NAME: Fluvalinate +CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H22ClF3N2O3 +CH$EXACT_MASS: 502.1271049 +CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 +CH$LINK: CAS 69409-94-5 +CH$LINK: CHEBI 5135 +CH$LINK: KEGG C10989 +CH$LINK: PUBCHEM CID:50516 +CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 45805 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.348 min +MS$FOCUSED_ION: BASE_PEAK 503.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-9500000000-e9ec8e337853e9ca44d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.35 + 51.0229 C4H3+ 1 51.0229 -0.38 + 52.0182 C3H2N+ 1 52.0182 -0.27 + 52.0307 C4H4+ 1 52.0308 -1.2 + 53.0386 C4H5+ 1 53.0386 -0.33 + 55.0178 C3H3O+ 1 55.0178 -0.71 + 61.0073 C5H+ 1 61.0073 -0.39 + 62.015 C5H2+ 1 62.0151 -0.99 + 63.0229 C5H3+ 1 63.0229 -0.78 + 64.0182 C4H2N+ 1 64.0182 0.08 + 65.0021 C4HO+ 1 65.0022 -1.18 + 65.0385 C5H5+ 1 65.0386 -0.72 + 68.9947 CF3+ 1 68.9947 0.24 + 74.015 C6H2+ 1 74.0151 -1.13 + 75.0229 C6H3+ 1 75.0229 -0.99 + 76.0183 C5H2N+ 1 76.0182 2.22 + 76.0306 C6H4+ 1 76.0308 -1.43 + 78.0464 C6H6+ 1 78.0464 -0.1 + 86.0151 C7H2+ 1 86.0151 -0.37 + 87.0229 C7H3+ 1 87.0229 -0.6 + 88.0182 C6H2N+ 1 88.0182 -0.11 + 89.0385 C7H5+ 1 89.0386 -0.79 + 91.0541 C7H7+ 1 91.0542 -1.79 + 95.0491 C6H7O+ 1 95.0491 -0.66 + 98.015 C8H2+ 1 98.0151 -0.92 + 100.0305 C8H4+ 1 100.0308 -2.33 + 102.0463 C8H6+ 1 102.0464 -0.54 + 103.0542 C8H7+ 1 103.0542 0.11 + 105.0447 C6H5N2+ 1 105.0447 0.12 + 111.0228 C9H3+ 1 111.0229 -1.24 + 113.0385 C9H5+ 1 113.0386 -0.85 + 115.0542 C9H7+ 1 115.0542 -0.14 + 119.0493 C8H7O+ 2 119.0491 1 + 125.0196 C7H3F2+ 1 125.0197 -0.7 + 125.0385 C10H5+ 1 125.0386 -0.99 + 126.0463 C10H6+ 1 126.0464 -0.59 + 127.0543 C10H7+ 1 127.0542 0.75 + 129.0445 C8H5N2+ 1 129.0447 -1.36 + 137.0388 C11H5+ 1 137.0386 1.81 + 139.0541 C11H7+ 1 139.0542 -0.69 + 140.0494 C10H6N+ 1 140.0495 -0.32 + 145.0649 C10H9O+ 2 145.0648 0.57 + 150.0463 C12H6+ 1 150.0464 -0.63 + 152.0619 C12H8+ 1 152.0621 -1.18 + 155.0603 C10H7N2+ 1 155.0604 -0.76 + 164.0492 C12H6N+ 2 164.0495 -1.89 + 169.0646 C12H9O+ 2 169.0648 -0.9 + 177.0573 C13H7N+ 1 177.0573 0.25 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 50.0151 1645422.5 909 + 51.0229 1807239.6 999 + 52.0182 60005.7 33 + 52.0307 95765.4 52 + 53.0386 424486.1 234 + 55.0178 58883.3 32 + 61.0073 451724.8 249 + 62.015 944048.2 521 + 63.0229 1067402 590 + 64.0182 67364.6 37 + 65.0021 177967.3 98 + 65.0385 244218.3 134 + 68.9947 40822.7 22 + 74.015 1487629.6 822 + 75.0229 1501350.1 829 + 76.0183 93155.9 51 + 76.0306 476241.2 263 + 78.0464 367961.5 203 + 86.0151 377940.9 208 + 87.0229 573826.4 317 + 88.0182 124355.4 68 + 89.0385 476847 263 + 91.0541 90769.6 50 + 95.0491 1279722.6 707 + 98.015 550460.4 304 + 100.0305 141519.6 78 + 102.0463 702873.2 388 + 103.0542 38628.2 21 + 105.0447 338323.6 187 + 111.0228 80764.3 44 + 113.0385 380956.8 210 + 115.0542 376413.4 208 + 119.0493 83593.5 46 + 125.0196 50360.6 27 + 125.0385 177420.4 98 + 126.0463 1511482.5 835 + 127.0543 104910.7 57 + 129.0445 128642.2 71 + 137.0388 130014.4 71 + 139.0541 346558.8 191 + 140.0494 80495.6 44 + 145.0649 105694.2 58 + 150.0463 1714822.6 947 + 152.0619 859063.4 474 + 155.0603 59503.8 32 + 164.0492 47184.1 26 + 169.0646 1168159 645 + 177.0573 105092.4 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323601.txt b/Eawag/MSBNK-Eawag-EQ00323601.txt new file mode 100644 index 0000000000..022d92d8bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323601.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00323601 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001l-0329000000-de3a0ba65ef4e4fc19fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.05 + 122.0962 C8H12N+ 2 122.0964 -1.96 + 141.1022 C7H13N2O+ 1 141.1022 -0.33 + 143.118 C7H15N2O+ 2 143.1179 0.5 + 152.1067 C9H14NO+ 2 152.107 -1.94 + 170.1174 C9H16NO2+ 3 170.1176 -0.91 + 171.0584 C7H11N2OS+ 1 171.0587 -1.54 + 173.0744 C7H13N2OS+ 1 173.0743 0.56 + 175.09 C7H15N2OS+ 1 175.09 0.26 + 181.0794 C9H13N2S+ 1 181.0794 0.2 + 200.0739 C9H14NO2S+ 1 200.074 -0.53 + 215.1212 C10H19N2OS+ 1 215.1213 -0.08 + 254.1322 C12H20N3OS+ 1 254.1322 0.06 + 267.117 C13H19N2O2S+ 1 267.1162 3.16 + 298.1221 C13H20N3O3S+ 2 298.122 0.31 + 340.1691 C16H26N3O3S+ 1 340.1689 0.53 + 384.1589 C17H26N3O5S+ 1 384.1588 0.37 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0495 4166096.2 137 + 122.0962 308338.2 10 + 141.1022 9686995 318 + 143.118 491928.2 16 + 152.1067 371518.4 12 + 170.1174 1546579.8 50 + 171.0584 957063.1 31 + 173.0744 1025440.2 33 + 175.09 1028152.8 33 + 181.0794 458721 15 + 200.0739 1751027.1 57 + 215.1212 370003.2 12 + 254.1322 4657208.5 153 + 267.117 1167131 38 + 298.1221 4797735 157 + 340.1691 11483061 377 + 384.1589 30362506 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323602.txt b/Eawag/MSBNK-Eawag-EQ00323602.txt new file mode 100644 index 0000000000..db577981fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323602.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00323602 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fr6-3920000000-22472907ab649671dcda +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.17 + 82.0652 C5H8N+ 1 82.0651 0.6 + 100.0215 C4H6NS+ 1 100.0215 -0.96 + 101.0708 C4H9N2O+ 1 101.0709 -1.36 + 114.0372 C5H8NS+ 1 114.0372 -0.3 + 122.0962 C8H12N+ 2 122.0964 -1.96 + 124.0756 C7H10NO+ 1 124.0757 -1.02 + 126.0913 C7H12NO+ 1 126.0913 -0.07 + 141.1021 C7H13N2O+ 1 141.1022 -0.65 + 143.1178 C7H15N2O+ 1 143.1179 -0.46 + 152.107 C9H14NO+ 3 152.107 0.07 + 156.0476 C7H10NOS+ 1 156.0478 -1.08 + 158.0272 C6H8NO2S+ 1 158.027 1.37 + 164.053 C9H10NS+ 1 164.0528 0.64 + 170.1174 C9H16NO2+ 2 170.1176 -1 + 171.0585 C7H11N2OS+ 1 171.0587 -0.74 + 173.074 C7H13N2OS+ 1 173.0743 -1.56 + 175.0895 C7H15N2OS+ 1 175.09 -2.44 + 181.0794 C9H13N2S+ 1 181.0794 -0.14 + 200.0739 C9H14NO2S+ 1 200.074 -0.45 + 254.1321 C12H20N3OS+ 1 254.1322 -0.36 + 298.122 C13H20N3O3S+ 2 298.122 0 + 340.1685 C16H26N3O3S+ 1 340.1689 -1.26 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 68.0495 13700261 999 + 82.0652 421864.8 30 + 100.0215 1460487.1 106 + 101.0708 1484497.6 108 + 114.0372 6840937.5 498 + 122.0962 518244.2 37 + 124.0756 574671.9 41 + 126.0913 1143248.4 83 + 141.1021 12864174 938 + 143.1178 3419965 249 + 152.107 1221333.6 89 + 156.0476 353017.9 25 + 158.0272 546277.2 39 + 164.053 940474.9 68 + 170.1174 559976.1 40 + 171.0585 2731496.5 199 + 173.074 2784420.5 203 + 175.0895 402700.5 29 + 181.0794 3538861 258 + 200.0739 1345634 98 + 254.1321 6939457.5 506 + 298.122 1454393.9 106 + 340.1685 436214 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323603.txt b/Eawag/MSBNK-Eawag-EQ00323603.txt new file mode 100644 index 0000000000..a66df279c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323603.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00323603 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-8900000000-ec42abb93db8c3d1f9ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.17 + 70.0652 C4H8N+ 1 70.0651 0.77 + 72.0443 C3H6NO+ 1 72.0444 -0.77 + 73.0758 C3H9N2+ 1 73.076 -2.79 + 74.0601 C3H8NO+ 1 74.06 0.14 + 82.065 C5H8N+ 1 82.0651 -1.17 + 100.0215 C4H6NS+ 1 100.0215 -0.35 + 101.0709 C4H9N2O+ 1 101.0709 -0.16 + 112.0217 C5H6NS+ 1 112.0215 1.56 + 114.0372 C5H8NS+ 1 114.0372 -0.09 + 124.0757 C7H10NO+ 1 124.0757 -0.29 + 126.0913 C7H12NO+ 1 126.0913 0 + 140.0166 C6H6NOS+ 1 140.0165 0.69 + 141.1022 C7H13N2O+ 1 141.1022 -0.33 + 143.1177 C7H15N2O+ 1 143.1179 -0.99 + 152.1073 C9H14NO+ 2 152.107 2.08 + 158.0269 C6H8NO2S+ 1 158.027 -0.75 + 164.0526 C9H10NS+ 1 164.0528 -1.22 + 171.0588 C7H11N2OS+ 1 171.0587 0.96 + 173.0746 C7H13N2OS+ 1 173.0743 1.53 + 181.0793 C9H13N2S+ 1 181.0794 -0.48 + 207.0586 C10H11N2OS+ 1 207.0587 -0.23 + 254.1322 C12H20N3OS+ 1 254.1322 0.12 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 68.0495 22731364 999 + 70.0652 950549.1 41 + 72.0443 1493341 65 + 73.0758 443206 19 + 74.0601 298275.4 13 + 82.065 328401.2 14 + 100.0215 2797078.2 122 + 101.0709 2112375 92 + 112.0217 1209323.2 53 + 114.0372 9255863 406 + 124.0757 681279.4 29 + 126.0913 1611057.2 70 + 140.0166 401315.1 17 + 141.1022 4846223.5 212 + 143.1177 1531006.9 67 + 152.1073 291322.8 12 + 158.0269 273843.8 12 + 164.0526 1626465.5 71 + 171.0588 839840.2 36 + 173.0746 1004088.8 44 + 181.0793 749299.7 32 + 207.0586 1099058.5 48 + 254.1322 354942.9 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323604.txt b/Eawag/MSBNK-Eawag-EQ00323604.txt new file mode 100644 index 0000000000..966b5ff8ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323604.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00323604 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9500000000-a10c96d51b1648ae5b4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.05 + 70.0651 C4H8N+ 1 70.0651 -0.21 + 72.0445 C3H6NO+ 1 72.0444 1.03 + 73.076 C3H9N2+ 1 73.076 -1.01 + 74.0601 C3H8NO+ 1 74.06 0.96 + 81.0574 C5H7N+ 1 81.0573 0.67 + 82.0651 C5H8N+ 1 82.0651 -0.61 + 100.0215 C4H6NS+ 1 100.0215 -0.42 + 101.0709 C4H9N2O+ 1 101.0709 -0.38 + 112.0215 C5H6NS+ 1 112.0215 -0.28 + 114.0372 C5H8NS+ 1 114.0372 -0.09 + 124.0755 C7H10NO+ 1 124.0757 -1.46 + 126.0915 C7H12NO+ 2 126.0913 1.27 + 138.0368 C7H8NS+ 1 138.0372 -2.53 + 140.0165 C6H6NOS+ 1 140.0165 0.15 + 141.1023 C7H13N2O+ 2 141.1022 0.21 + 164.0525 C9H10NS+ 1 164.0528 -1.97 + 207.0584 C10H11N2OS+ 1 207.0587 -1.12 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 68.0495 28416844 999 + 70.0651 1540043.8 54 + 72.0445 1171828.4 41 + 73.076 1152749.5 40 + 74.0601 498113.8 17 + 81.0574 962273.9 33 + 82.0651 624853.9 21 + 100.0215 3443550 121 + 101.0709 1763804.8 62 + 112.0215 1724081.6 60 + 114.0372 7592949.5 266 + 124.0755 701952.7 24 + 126.0915 1240985 43 + 138.0368 475443.2 16 + 140.0165 665586.4 23 + 141.1023 1144880.8 40 + 164.0525 1436506.8 50 + 207.0584 365286.2 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323605.txt b/Eawag/MSBNK-Eawag-EQ00323605.txt new file mode 100644 index 0000000000..c34e4bd805 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323605.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00323605 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9300000000-ab93ad4e375e3b40bc77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0416 C4H5N+ 1 67.0417 -1.45 + 68.0495 C4H6N+ 1 68.0495 -0.06 + 70.0651 C4H8N+ 1 70.0651 0.01 + 72.0444 C3H6NO+ 1 72.0444 0.08 + 73.076 C3H9N2+ 1 73.076 -0.28 + 74.0601 C3H8NO+ 1 74.06 1.48 + 81.0336 C5H5O+ 1 81.0335 1.02 + 81.0574 C5H7N+ 1 81.0573 0.76 + 82.0652 C5H8N+ 1 82.0651 1.34 + 100.0215 C4H6NS+ 1 100.0215 -0.27 + 101.071 C4H9N2O+ 1 101.0709 0.15 + 112.0216 C5H6NS+ 1 112.0215 0.67 + 114.0372 C5H8NS+ 1 114.0372 -0.3 + 124.076 C7H10NO+ 2 124.0757 2.11 + 126.091 C7H12NO+ 1 126.0913 -2.67 + 138.0374 C7H8NS+ 1 138.0372 1.23 + 140.0163 C6H6NOS+ 1 140.0165 -1.49 + 149.0295 C8H7NS+ 1 149.0294 0.81 + 164.0529 C9H10NS+ 1 164.0528 0.27 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 67.0416 575693.8 17 + 68.0495 33390092 999 + 70.0651 1640064.5 49 + 72.0444 1238893.9 37 + 73.076 1744824.8 52 + 74.0601 833305 24 + 81.0336 358035 10 + 81.0574 2773496.5 82 + 82.0652 714842.9 21 + 100.0215 2936842.2 87 + 101.071 1097840.4 32 + 112.0216 2076228.1 62 + 114.0372 5257499.5 157 + 124.076 442979.5 13 + 126.091 515289.7 15 + 138.0374 348557.2 10 + 140.0163 753462.1 22 + 149.0295 365261.4 10 + 164.0529 853489.5 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323606.txt b/Eawag/MSBNK-Eawag-EQ00323606.txt new file mode 100644 index 0000000000..d1fa27288b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323606.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00323606 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-edf95b6b3f669efe6bf1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0417 C4H5N+ 1 67.0417 0.02 + 68.0495 C4H6N+ 1 68.0495 0.17 + 70.0651 C4H8N+ 1 70.0651 -0.21 + 72.0444 C3H6NO+ 1 72.0444 0.29 + 73.076 C3H9N2+ 1 73.076 -0.07 + 74.06 C3H8NO+ 1 74.06 -0.79 + 80.0495 C5H6N+ 1 80.0495 0.74 + 81.0335 C5H5O+ 1 81.0335 0.17 + 81.0573 C5H7N+ 1 81.0573 0.1 + 82.0653 C5H8N+ 1 82.0651 2.46 + 85.0106 C4H5S+ 1 85.0106 -0.37 + 100.0215 C4H6NS+ 1 100.0215 -0.27 + 112.0217 C5H6NS+ 1 112.0215 0.94 + 114.0372 C5H8NS+ 1 114.0372 0.24 + 149.0296 C8H7NS+ 1 149.0294 1.53 + 164.053 C9H10NS+ 1 164.0528 0.73 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 67.0417 1006224.1 29 + 68.0495 33726616 999 + 70.0651 1171051.1 34 + 72.0444 1044378.4 30 + 73.076 1772142.1 52 + 74.06 642012.9 19 + 80.0495 824409.8 24 + 81.0335 403665.8 11 + 81.0573 3804712.5 112 + 82.0653 635023.4 18 + 85.0106 511654.9 15 + 100.0215 1721218.9 50 + 112.0217 1576184 46 + 114.0372 2564026 75 + 149.0296 587281.8 17 + 164.053 372319.9 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323607.txt b/Eawag/MSBNK-Eawag-EQ00323607.txt new file mode 100644 index 0000000000..c1d81fe5f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323607.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00323607 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-0ee9d6b4e66f84b3d90c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0416 C4H5N+ 1 67.0417 -0.32 + 68.0495 C4H6N+ 1 68.0495 -0.06 + 72.0444 C3H6NO+ 1 72.0444 0.08 + 74.0601 C3H8NO+ 1 74.06 0.24 + 81.0573 C5H7N+ 1 81.0573 0.39 + 82.0651 C5H8N+ 1 82.0651 -0.89 + 85.0108 C4H5S+ 1 85.0106 1.61 + 112.0215 C5H6NS+ 1 112.0215 -0.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 67.0416 1409569 47 + 68.0495 29655752 999 + 72.0444 883817.1 29 + 74.0601 413442.2 13 + 81.0573 3372901 113 + 82.0651 377195.4 12 + 85.0108 993069.2 33 + 112.0215 695983.2 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323608.txt b/Eawag/MSBNK-Eawag-EQ00323608.txt new file mode 100644 index 0000000000..a87817c085 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323608.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00323608 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min +MS$FOCUSED_ION: BASE_PEAK 384.1589 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-17f037ba2af05af4b5b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.06 + 67.0417 C4H5N+ 1 67.0417 0.37 + 68.0495 C4H6N+ 1 68.0495 0.05 + 73.0759 C3H9N2+ 1 73.076 -1.32 + 80.0495 C5H6N+ 1 80.0495 -0.12 + 81.0573 C5H7N+ 1 81.0573 -0.09 + 85.0105 C4H5S+ 1 85.0106 -1.62 + 91.0542 C7H7+ 1 91.0542 0 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0385 459009.2 27 + 67.0417 1145256 67 + 68.0495 16850800 999 + 73.0759 270103.9 16 + 80.0495 3023887.5 179 + 81.0573 1094751.9 64 + 85.0105 657239.4 38 + 91.0542 194219.9 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323651.txt b/Eawag/MSBNK-Eawag-EQ00323651.txt new file mode 100644 index 0000000000..04a26cc19d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323651.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00323651 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.467 min +MS$FOCUSED_ION: BASE_PEAK 382.1443 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-0595000000-1a6024b1ed731c1e88dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0224 C6H7OS- 1 127.0223 0.82 + 153.0387 C8H9OS- 2 153.038 4.71 + 154.0332 C7H8NOS- 1 154.0332 0.23 + 170.0405 C8H10O2S- 1 170.0407 -0.93 + 171.0482 C8H11O2S- 1 171.0485 -2 + 173.0755 C7H13N2OS- 1 173.0754 0.38 + 197.0517 C9H11NO2S- 1 197.0516 0.27 + 198.0595 C9H12NO2S- 1 198.0594 0.42 + 251.1225 C13H19N2OS- 1 251.1224 0.72 + 252.1179 C12H18N3OS- 2 252.1176 1.09 + 267.1175 C13H19N2O2S- 1 267.1173 0.75 + 277.1559 C15H21N2O3- 1 277.1558 0.66 + 293.1331 C15H21N2O2S- 1 293.1329 0.51 + 311.1436 C15H23N2O3S- 1 311.1435 0.4 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 127.0224 181739.5 103 + 153.0387 19341.4 11 + 154.0332 106168.4 60 + 170.0405 116676.5 66 + 171.0482 83968.6 48 + 173.0755 191094.6 109 + 197.0517 265753.6 151 + 198.0595 601644.5 344 + 251.1225 100457.1 57 + 252.1179 54653.4 31 + 267.1175 1746905 999 + 277.1559 33282.8 19 + 293.1331 624494.3 357 + 311.1436 1574370.9 900 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323652.txt b/Eawag/MSBNK-Eawag-EQ00323652.txt new file mode 100644 index 0000000000..ad5cd300f6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323652.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00323652 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.467 min +MS$FOCUSED_ION: BASE_PEAK 382.1443 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fmj-0910000000-9a6b956a2fef7aff513e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0195 C6H6S- 1 110.0196 -0.4 + 111.0151 C5H5NS- 1 111.0148 2.43 + 112.0225 C5H6NS- 1 112.0226 -1.08 + 120.0455 C7H6NO- 1 120.0455 -0.12 + 126.0145 C6H6OS- 1 126.0145 0.04 + 127.0223 C6H7OS- 1 127.0223 0.16 + 137.061 C8H9O2- 1 137.0608 1.14 + 152.0302 C8H8OS- 1 152.0301 0.33 + 153.0251 C7H7NOS- 1 153.0254 -1.76 + 153.0384 C8H9OS- 2 153.038 2.61 + 154.0332 C7H8NOS- 1 154.0332 -0.27 + 170.0408 C8H10O2S- 1 170.0407 0.32 + 173.0755 C7H13N2OS- 1 173.0754 0.29 + 197.0517 C9H11NO2S- 1 197.0516 0.34 + 198.0595 C9H12NO2S- 1 198.0594 0.5 + 251.1226 C13H19N2OS- 1 251.1224 0.78 + 252.1178 C12H18N3OS- 2 252.1176 0.6 + 267.1175 C13H19N2O2S- 1 267.1173 0.87 + 277.1561 C15H21N2O3- 1 277.1558 1.32 + 293.133 C15H21N2O2S- 1 293.1329 0.2 + 311.1439 C15H23N2O3S- 1 311.1435 1.29 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 110.0195 54554.6 70 + 111.0151 31146.9 40 + 112.0225 148082 190 + 120.0455 64478.3 83 + 126.0145 640889.5 826 + 127.0223 351784 453 + 137.061 32015 41 + 152.0302 354730.6 457 + 153.0251 35150.1 45 + 153.0384 92649.4 119 + 154.0332 774708.2 999 + 170.0408 670398.4 864 + 173.0755 624478.4 805 + 197.0517 506924.6 653 + 198.0595 716659.1 924 + 251.1226 41777.3 53 + 252.1178 66083.9 85 + 267.1175 244194.8 314 + 277.1561 30975.9 39 + 293.133 338565.8 436 + 311.1439 34157.5 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323653.txt b/Eawag/MSBNK-Eawag-EQ00323653.txt new file mode 100644 index 0000000000..1514fdc6e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323653.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00323653 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.467 min +MS$FOCUSED_ION: BASE_PEAK 382.1443 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0wb9-0900000000-fcb4e9d07efa72695c37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.03 C4H4NO- 1 82.0298 1.6 + 110.0196 C6H6S- 1 110.0196 0.43 + 111.0149 C5H5NS- 1 111.0148 0.37 + 112.0227 C5H6NS- 1 112.0226 0.15 + 120.0456 C7H6NO- 2 120.0455 1.34 + 125.0067 C6H5OS- 1 125.0067 0.29 + 126.0145 C6H6OS- 1 126.0145 -0.02 + 127.0224 C6H7OS- 1 127.0223 0.4 + 152.0303 C8H8OS- 1 152.0301 0.93 + 153.0383 C8H9OS- 1 153.038 1.91 + 154.0332 C7H8NOS- 1 154.0332 -0.17 + 170.0408 C8H10O2S- 1 170.0407 0.41 + 173.0755 C7H13N2OS- 1 173.0754 0.38 + 180.0494 C9H10NOS- 1 180.0489 3.03 + 197.0517 C9H11NO2S- 1 197.0516 0.34 + 198.0596 C9H12NO2S- 1 198.0594 0.73 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 82.03 21950.8 25 + 110.0196 62939.5 72 + 111.0149 91032.1 104 + 112.0227 657479.6 756 + 120.0456 81031.1 93 + 125.0067 31963.1 36 + 126.0145 868505.5 999 + 127.0224 79434.5 91 + 152.0303 305050.8 350 + 153.0383 31454.1 36 + 154.0332 692295.8 796 + 170.0408 426962.3 491 + 173.0755 458081.2 526 + 180.0494 34425.2 39 + 197.0517 96846.6 111 + 198.0596 111865.2 128 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323654.txt b/Eawag/MSBNK-Eawag-EQ00323654.txt new file mode 100644 index 0000000000..290e18b4e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323654.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00323654 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.467 min +MS$FOCUSED_ION: BASE_PEAK 382.1443 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-abaf7f9c13fca6f9e374 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0142 C3H2NO- 1 68.0142 0.58 + 73.0118 C3H5S- 1 73.0117 0.14 + 96.9993 C4H3NS- 1 96.9992 1.18 + 100.0228 C4H6NS- 1 100.0226 1.7 + 110.0196 C6H6S- 1 110.0196 0.3 + 111.0148 C5H5NS- 1 111.0148 0.03 + 112.0227 C5H6NS- 1 112.0226 0.22 + 120.0456 C7H6NO- 2 120.0455 1.34 + 126.0145 C6H6OS- 1 126.0145 0.04 + 139.0099 C6H5NOS- 1 139.0097 1.06 + 152.0302 C8H8OS- 1 152.0301 0.73 + 154.0331 C7H8NOS- 1 154.0332 -0.56 + 173.0754 C7H13N2OS- 1 173.0754 0.12 + 180.0488 C9H10NOS- 1 180.0489 -0.11 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 68.0142 28105.3 25 + 73.0118 34498.3 30 + 96.9993 27078.6 24 + 100.0228 97905.2 87 + 110.0196 43709.2 39 + 111.0148 93506.6 83 + 112.0227 1114320.9 999 + 120.0456 46002.9 41 + 126.0145 544980.7 488 + 139.0099 13729.9 12 + 152.0302 126799.2 113 + 154.0331 176923.5 158 + 173.0754 151891.5 136 + 180.0488 40032.3 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00323655.txt b/Eawag/MSBNK-Eawag-EQ00323655.txt new file mode 100644 index 0000000000..41ac539bb2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00323655.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00323655 +RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3236 +CH$NAME: Meropenem +CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25N3O5S +CH$EXACT_MASS: 383.1514919 +CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O +CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25) +CH$LINK: CAS 96036-03-2 +CH$LINK: PUBCHEM CID:3874387 +CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3099076 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.467 min +MS$FOCUSED_ION: BASE_PEAK 382.1443 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-09235bf39a505d2677bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.49 + 68.0141 C3H2NO- 1 68.0142 -0.99 + 73.0117 C3H5S- 1 73.0117 -0.38 + 82.0298 C4H4NO- 1 82.0298 -0.44 + 96.9991 C4H3NS- 1 96.9992 -0.39 + 100.0226 C4H6NS- 1 100.0226 -0.44 + 111.0149 C5H5NS- 1 111.0148 0.85 + 112.0227 C5H6NS- 1 112.0226 0.08 + 120.0455 C7H6NO- 1 120.0455 -0.31 + 125.0067 C6H5OS- 1 125.0067 0.41 + 126.0144 C6H6OS- 1 126.0145 -0.5 + 152.0302 C8H8OS- 1 152.0301 0.73 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 57.9757 63230.8 61 + 68.0141 26489 25 + 73.0117 45576.1 44 + 82.0298 42090.6 40 + 96.9991 122397.5 118 + 100.0226 77638.9 75 + 111.0149 96589.7 93 + 112.0227 1031832.1 999 + 120.0455 18925.5 18 + 125.0067 71107.1 68 + 126.0144 216316.2 209 + 152.0302 40542.8 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326601.txt b/Eawag/MSBNK-Eawag-EQ00326601.txt new file mode 100644 index 0000000000..7c39333bae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326601.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00326601 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-2890000000-52d55f524a2a2e0d9ead +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9839 H4O4P+ 2 98.9842 -2.33 + 174.9916 C3H9ClO4P+ 2 174.9921 -2.95 + 250.9995 C6H14Cl2O4P+ 2 251.0001 -2.53 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 98.9839 710504.1 310 + 174.9916 2148600.2 937 + 250.9995 2288716.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326602.txt b/Eawag/MSBNK-Eawag-EQ00326602.txt new file mode 100644 index 0000000000..55d34abaaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326602.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00326602 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9200000000-92ecb09e7f37bc1c5faf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9839 H4O4P+ 2 98.9842 -2.64 + 174.9916 C3H9ClO4P+ 2 174.9921 -3.04 + 250.9991 C6H14Cl2O4P+ 2 251.0001 -4.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 98.9839 4495443 999 + 174.9916 1034883.6 229 + 250.9991 64054.1 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326603.txt b/Eawag/MSBNK-Eawag-EQ00326603.txt new file mode 100644 index 0000000000..15a5cece6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326603.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00326603 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-243e8eaf95527c28b7f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9839 H4O4P+ 2 98.9842 -2.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9839 5645572.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326604.txt b/Eawag/MSBNK-Eawag-EQ00326604.txt new file mode 100644 index 0000000000..1b57744630 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326604.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00326604 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-243e8eaf95527c28b7f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9839 H4O4P+ 2 98.9842 -2.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9839 5597496 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326605.txt b/Eawag/MSBNK-Eawag-EQ00326605.txt new file mode 100644 index 0000000000..92882abf7b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326605.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00326605 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-243e8eaf95527c28b7f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9839 H4O4P+ 2 98.9842 -2.56 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9839 5422052 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326606.txt b/Eawag/MSBNK-Eawag-EQ00326606.txt new file mode 100644 index 0000000000..bb40269b7a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326606.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00326606 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-243e8eaf95527c28b7f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9839 H4O4P+ 2 98.9842 -2.72 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9839 5442417.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326607.txt b/Eawag/MSBNK-Eawag-EQ00326607.txt new file mode 100644 index 0000000000..86d43b4aec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326607.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00326607 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-d2e191b92f67a7457c3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9734 H2O3P+ 2 80.9736 -2.36 + 98.9839 H4O4P+ 2 98.9842 -2.48 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 80.9734 104465.2 23 + 98.9839 4418060.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326608.txt b/Eawag/MSBNK-Eawag-EQ00326608.txt new file mode 100644 index 0000000000..fe930b6f84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326608.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00326608 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-9ca54795132538c70077 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9629 O2P+ 1 62.963 -2.59 + 80.9735 H2O3P+ 2 80.9736 -1.8 + 98.9839 H4O4P+ 2 98.9842 -2.25 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.9629 152682.1 42 + 80.9735 152045.7 42 + 98.9839 3567307 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00326609.txt b/Eawag/MSBNK-Eawag-EQ00326609.txt new file mode 100644 index 0000000000..90a17ede4e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00326609.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00326609 +RECORD_TITLE: Tris(2-chloropropyl) phosphate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3266 +CH$NAME: Tris(2-chloropropyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.0008287 +CH$SMILES: CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 6145-73-9 +CH$LINK: PUBCHEM CID:22522 +CH$LINK: INCHIKEY GTRSAMFYSUBAGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21123 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.201 min +MS$FOCUSED_ION: BASE_PEAK 132.9579 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-f0fb5af1880fcf409253 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9629 O2P+ 2 62.963 -1.86 + 80.9736 H2O3P+ 2 80.9736 -0.67 + 98.984 H4O4P+ 2 98.9842 -2.18 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.9629 328856.5 121 + 80.9736 120679.2 44 + 98.984 2708856.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330301.txt b/Eawag/MSBNK-Eawag-EQ00330301.txt new file mode 100644 index 0000000000..a8b05a2457 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330301.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00330301 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-ce87e95166af3879566c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0147 C7H3F2O+ 2 141.0146 0.17 + 158.0412 C7H6F2NO+ 2 158.0412 -0.08 + 327.9725 C9H6Cl2F6NO+ 9 327.9725 -0.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0147 1615410 139 + 158.0412 11594421 999 + 327.9725 1034977.4 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330302.txt b/Eawag/MSBNK-Eawag-EQ00330302.txt new file mode 100644 index 0000000000..1f9547c218 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330302.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00330302 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-d5dcc872649db66a7406 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0147 C7H3F2O+ 2 141.0146 0.27 + 158.0412 C7H6F2NO+ 2 158.0412 0.12 + 327.9724 C9H6Cl2F6NO+ 9 327.9725 -0.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0147 4161761.8 336 + 158.0412 12366249 999 + 327.9724 688392.1 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330303.txt b/Eawag/MSBNK-Eawag-EQ00330303.txt new file mode 100644 index 0000000000..bc8380dd49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330303.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00330303 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-0900000000-5fbb21e2166e88685d4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0308 C7H4F2N+ 1 140.0306 0.87 + 141.0147 C7H3F2O+ 2 141.0146 0.49 + 158.0412 C7H6F2NO+ 2 158.0412 0.21 + 327.9724 C9H6Cl2F6NO+ 9 327.9725 -0.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 140.0308 221681.6 20 + 141.0147 11051783 999 + 158.0412 7138707 645 + 327.9724 380341.3 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330304.txt b/Eawag/MSBNK-Eawag-EQ00330304.txt new file mode 100644 index 0000000000..970a707445 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330304.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00330304 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-b614e5514e1246d54529 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0307 C7H4F2N+ 1 140.0306 0.65 + 141.0147 C7H3F2O+ 2 141.0146 0.49 + 158.0412 C7H6F2NO+ 2 158.0412 0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0307 354248.6 24 + 141.0147 14445908 999 + 158.0412 1768996.5 122 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330305.txt b/Eawag/MSBNK-Eawag-EQ00330305.txt new file mode 100644 index 0000000000..dcaef4c257 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330305.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00330305 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-4a809814d1d3632db269 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.17 + 111.0241 C6H4FO+ 2 111.0241 0.7 + 113.0196 C6H3F2+ 1 113.0197 -0.93 + 131.0304 C6H5F2O+ 2 131.0303 1.04 + 140.0307 C7H4F2N+ 1 140.0306 0.32 + 141.0148 C7H3F2O+ 2 141.0146 1.36 + 141.0257 C6H3F2N2+ 1 141.0259 -1.04 + 148.0307 C4H5F5+ 2 148.0306 0.39 + 158.0412 C7H6F2NO+ 2 158.0412 0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.0229 341798.9 25 + 111.0241 189810.9 14 + 113.0196 197868.8 14 + 131.0304 199810.7 14 + 140.0307 390861.7 29 + 141.0148 13318007 999 + 141.0257 1573727.8 118 + 148.0307 185948.3 13 + 158.0412 383816 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330306.txt b/Eawag/MSBNK-Eawag-EQ00330306.txt new file mode 100644 index 0000000000..6ca748512c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330306.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00330306 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-d55dbee4b8690d27bd06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.05 + 93.0135 C6H2F+ 1 93.0135 0.44 + 97.0084 C5H2FO+ 2 97.0084 0.06 + 100.0182 C7H2N+ 1 100.0182 0.29 + 111.0241 C6H4FO+ 2 111.0241 0.22 + 113.0197 C6H3F2+ 1 113.0197 -0.05 + 131.0304 C6H5F2O+ 2 131.0303 0.69 + 140.0307 C7H4F2N+ 1 140.0306 0.54 + 141.0148 C7H3F2O+ 2 141.0146 0.82 + 141.0259 C6H3F2N2+ 1 141.0259 0.25 + 148.0306 C4H5F5+ 2 148.0306 -0.22 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0229 1028678.5 117 + 93.0135 92250.9 10 + 97.0084 87546.2 10 + 100.0182 127355 14 + 111.0241 418160.3 47 + 113.0197 537012.2 61 + 131.0304 458270.5 52 + 140.0307 223190 25 + 141.0148 8712658 999 + 141.0259 3043720.5 348 + 148.0306 254952.4 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330307.txt b/Eawag/MSBNK-Eawag-EQ00330307.txt new file mode 100644 index 0000000000..93afe8d667 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330307.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00330307 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-7900000000-e1fcecb2e7045a5370d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1 + 61.0073 C5H+ 1 61.0073 0.23 + 62.0151 C5H2+ 1 62.0151 -0.07 + 63.0229 C5H3+ 1 63.0229 -0.11 + 68.9947 CF3+ 1 68.9947 0.68 + 74.0151 C6H2+ 1 74.0151 -0.51 + 75.0228 C6H3+ 1 75.0229 -1.09 + 93.0135 C6H2F+ 1 93.0135 0.36 + 97.0084 C5H2FO+ 1 97.0084 -0.25 + 99.0104 C7HN+ 1 99.0104 0.17 + 100.0182 C7H2N+ 1 100.0182 -0.17 + 111.0241 C6H4FO+ 2 111.0241 0.29 + 113.0197 C6H3F2+ 1 113.0197 -0.05 + 131.0303 C6H5F2O+ 2 131.0303 0.34 + 141.0147 C7H3F2O+ 2 141.0146 0.06 + 141.0259 C6H3F2N2+ 1 141.0259 -0.07 + 148.0305 C4H5F5+ 2 148.0306 -0.74 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0136 68621.5 13 + 61.0073 84815.4 16 + 62.0151 337228.2 64 + 63.0229 5214360 999 + 68.9947 82147.2 15 + 74.0151 142413.3 27 + 75.0228 77969.9 14 + 93.0135 549908.2 105 + 97.0084 97710.1 18 + 99.0104 85173.9 16 + 100.0182 627312.4 120 + 111.0241 497472 95 + 113.0197 1100535.1 210 + 131.0303 590712.2 113 + 141.0147 1879327 360 + 141.0259 3199922.8 613 + 148.0305 191601.4 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330308.txt b/Eawag/MSBNK-Eawag-EQ00330308.txt new file mode 100644 index 0000000000..0395447d43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330308.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00330308 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9200000000-134797695c63f8c9ba69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1 + 61.0073 C5H+ 1 61.0073 0.11 + 62.0151 C5H2+ 1 62.0151 0.24 + 63.0229 C5H3+ 1 63.0229 0.07 + 68.9946 CF3+ 1 68.9947 -0.31 + 74.0151 C6H2+ 1 74.0151 -0.2 + 75.0229 C6H3+ 1 75.0229 -0.28 + 92.0057 C6HF+ 1 92.0057 0.73 + 93.0136 C6H2F+ 1 93.0135 0.52 + 99.0104 C7HN+ 1 99.0104 0.09 + 100.0182 C7H2N+ 1 100.0182 0.06 + 111.0241 C6H4FO+ 2 111.0241 0.29 + 113.0197 C6H3F2+ 1 113.0197 0.09 + 131.0303 C6H5F2O+ 2 131.0303 -0.13 + 141.0143 C7H3F2O+ 1 141.0146 -2.32 + 141.0254 C6H3F2N2+ 1 141.0259 -3.53 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 57.0136 154660.7 20 + 61.0073 248474.5 32 + 62.0151 995603 131 + 63.0229 7581300 999 + 68.9946 93427.1 12 + 74.0151 602892.9 79 + 75.0229 140874.9 18 + 92.0057 117698.5 15 + 93.0136 949508.3 125 + 99.0104 307906.3 40 + 100.0182 702809.1 92 + 111.0241 133073.5 17 + 113.0197 550854.4 72 + 131.0303 175532.9 23 + 141.0143 179946.1 23 + 141.0254 899564.8 118 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330309.txt b/Eawag/MSBNK-Eawag-EQ00330309.txt new file mode 100644 index 0000000000..88a26d343a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330309.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00330309 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.447 min +MS$FOCUSED_ION: BASE_PEAK 164.9846 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-e711f002d75e407e7cec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 0.27 + 61.0073 C5H+ 1 61.0073 0.04 + 62.0151 C5H2+ 1 62.0151 -0.01 + 63.0229 C5H3+ 1 63.0229 -0.11 + 68.9947 CF3+ 1 68.9947 0.35 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 -0.69 + 92.0057 C6HF+ 1 92.0057 0.15 + 93.0135 C6H2F+ 1 93.0135 0.36 + 99.0104 C7HN+ 1 99.0104 0.01 + 100.0182 C7H2N+ 1 100.0182 -0.01 + 113.0196 C6H3F2+ 1 113.0197 -0.79 + 141.0257 C6H3F2N2+ 1 141.0259 -1.04 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0135 304386.6 40 + 61.0073 656440.1 86 + 62.0151 2074032.8 274 + 63.0229 7560985.5 999 + 68.9947 160653.1 21 + 74.0151 1488400.6 196 + 75.0229 143452.1 18 + 92.0057 276680.5 36 + 93.0135 790663.3 104 + 99.0104 614509.7 81 + 100.0182 464960 61 + 113.0196 121704 16 + 141.0257 153928.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330351.txt b/Eawag/MSBNK-Eawag-EQ00330351.txt new file mode 100644 index 0000000000..4b414d0265 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330351.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00330351 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004r-0019000000-53a8379bdc93149fdc6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.9874 C3F5O- 2 146.9875 -0.81 + 156.0266 C7H4F2NO- 2 156.0266 -0.37 + 201.9468 C7H2Cl2NO2- 2 201.9468 -0.14 + 325.9579 C9H4Cl2F6NO- 9 325.958 -0.07 + 338.9744 C6H7Cl2F6N2O3- 6 338.9743 0.04 + 452.9883 C17H5ClF7N2O3- 1 452.9882 0.22 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 146.9874 584033.6 56 + 156.0266 1137698.9 109 + 201.9468 3593076.2 345 + 325.9579 10400020 999 + 338.9744 7153644 687 + 452.9883 1348481.5 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330352.txt b/Eawag/MSBNK-Eawag-EQ00330352.txt new file mode 100644 index 0000000000..84484a131d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330352.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00330352 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-0539000000-241df7eb2a4cc99050eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0209 C6H3F2- 1 113.0208 0.97 + 130.9927 C3F5- 1 130.9926 1.31 + 146.9873 C3F5O- 2 146.9875 -0.91 + 156.0266 C7H4F2NO- 2 156.0266 -0.27 + 174.9596 C6H3Cl2NO- 4 174.9597 -0.64 + 201.9468 C7H2Cl2NO2- 2 201.9468 0.09 + 258.0001 C5H5ClF6N2O- 10 258 0.19 + 265.9392 C9HCl2F3NO- 5 265.9393 -0.16 + 285.9456 C9H2Cl2F4NO- 6 285.9455 0.28 + 302.9978 C14H5ClFN2O3- 5 302.9978 -0.06 + 325.9579 C9H4Cl2F6NO- 9 325.958 -0.07 + 338.9743 C6H7Cl2F6N2O3- 6 338.9743 -0.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 113.0209 191273.6 25 + 130.9927 93517 12 + 146.9873 440448.4 57 + 156.0266 158514.5 20 + 174.9596 6298494.5 824 + 201.9468 3673966.2 480 + 258.0001 315989.8 41 + 265.9392 119253 15 + 285.9456 567482.2 74 + 302.9978 544163.8 71 + 325.9579 7634437 999 + 338.9743 2847957.2 372 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330353.txt b/Eawag/MSBNK-Eawag-EQ00330353.txt new file mode 100644 index 0000000000..e07fccb5be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330353.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00330353 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0910000000-4ce1529ab645e78de1cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0209 C6H3F2- 1 113.0208 0.84 + 130.9924 C3F5- 1 130.9926 -1.49 + 146.9875 C3F5O- 3 146.9875 0.23 + 165.97 C7HClNO2- 2 165.9701 -0.55 + 174.9597 C6H3Cl2NO- 4 174.9597 -0.29 + 199.955 C7H2Cl2N2O- 3 199.955 0.34 + 201.9468 C7H2Cl2NO2- 2 201.9468 0.09 + 258 C5H5ClF6N2O- 10 258 0.07 + 265.9396 C9HCl2F3NO- 3 265.9393 1.11 + 285.9455 C9H2Cl2F4NO- 6 285.9455 0.07 + 302.9978 C14H5ClFN2O3- 5 302.9978 0.04 + 338.9743 C6H7Cl2F6N2O3- 6 338.9743 -0.05 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 113.0209 626254.4 42 + 130.9924 318320.9 21 + 146.9875 591524 40 + 165.97 325650.3 22 + 174.9597 14586093 999 + 199.955 645663.4 44 + 201.9468 2830556.8 193 + 258 244499.3 16 + 265.9396 270337.7 18 + 285.9455 299785.5 20 + 302.9978 832197.6 56 + 338.9743 660630.4 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330354.txt b/Eawag/MSBNK-Eawag-EQ00330354.txt new file mode 100644 index 0000000000..5e94d83ad2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330354.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00330354 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-48041532597e1c5a4def +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0146 C6H2F- 1 93.0146 -0.04 + 113.0209 C6H3F2- 1 113.0208 0.91 + 130.9924 C3F5- 1 130.9926 -1.49 + 146.9875 C3F5O- 3 146.9875 -0.19 + 165.9701 C7HClNO2- 2 165.9701 -0.19 + 174.9597 C6H3Cl2NO- 4 174.9597 -0.38 + 185.9521 C2ClF5O2- 3 185.9512 4.4 + 199.955 C7H2Cl2N2O- 3 199.955 0.41 + 201.9473 C7H2Cl2NO2- 2 201.9468 2.66 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 93.0146 485150.1 60 + 113.0209 660685.9 81 + 130.9924 271523.1 33 + 146.9875 629309.3 77 + 165.9701 494422.6 61 + 174.9597 8061229.5 999 + 185.9521 105482.5 13 + 199.955 426594.9 52 + 201.9473 781834.5 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330355.txt b/Eawag/MSBNK-Eawag-EQ00330355.txt new file mode 100644 index 0000000000..54811b8293 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330355.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00330355 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-3900000000-a25b1dc39c3bb2f01c06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0083 C6H- 1 73.0084 -1.22 + 74.0037 C5N- 1 74.0036 0.59 + 93.0146 C6H2F- 1 93.0146 0.21 + 113.0209 C6H3F2- 1 113.0208 0.7 + 130.9927 C3F5- 1 130.9926 0.72 + 146.9875 C3F5O- 3 146.9875 0.02 + 165.9701 C7HClNO2- 2 165.9701 -0.28 + 174.9596 C6H3Cl2NO- 4 174.9597 -0.46 + 199.955 C7H2Cl2N2O- 3 199.955 0.34 + 201.9469 C7H2Cl2NO2- 2 201.9468 0.47 + 201.968 C8ClF3N- 3 201.9677 1.58 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 73.0083 80458.3 41 + 74.0037 44921.6 23 + 93.0146 1137099.9 588 + 113.0209 575936.5 298 + 130.9927 105934.5 54 + 146.9875 522083 270 + 165.9701 309518.2 160 + 174.9596 1929652.4 999 + 199.955 260461.5 134 + 201.9469 131048.2 67 + 201.968 97930.2 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330356.txt b/Eawag/MSBNK-Eawag-EQ00330356.txt new file mode 100644 index 0000000000..66f3d4d49c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330356.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00330356 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9400000000-23b06bc18be16b689110 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0083 C6H- 1 73.0084 -0.91 + 74.0035 C5N- 1 74.0036 -1.89 + 93.0146 C6H2F- 1 93.0146 0.21 + 113.021 C6H3F2- 1 113.0208 1.72 + 130.9923 C3F5- 1 130.9926 -1.72 + 146.9873 C3F5O- 2 146.9875 -0.91 + 165.9701 C7HClNO2- 2 165.9701 0 + 174.9597 C6H3Cl2NO- 4 174.9597 -0.2 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 73.0083 173212.7 108 + 74.0035 49418 31 + 93.0146 1588641 999 + 113.021 253893.8 159 + 130.9923 25960.8 16 + 146.9873 259731.6 163 + 165.9701 42901.2 26 + 174.9597 265534.4 166 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330357.txt b/Eawag/MSBNK-Eawag-EQ00330357.txt new file mode 100644 index 0000000000..9942d37dec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330357.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00330357 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-9000000000-9e1072a37603942a8094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -4.05 + 73.0084 C6H- 1 73.0084 -0.07 + 74.0036 C5N- 1 74.0036 -0.24 + 93.0146 C6H2F- 1 93.0146 0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 50.0034 78028.5 53 + 73.0084 1085292.1 738 + 74.0036 69232.3 47 + 93.0146 1469057.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330358.txt b/Eawag/MSBNK-Eawag-EQ00330358.txt new file mode 100644 index 0000000000..6149f714f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330358.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00330358 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-07ffb7fcd8a1d366e60a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -4.74 + 72.0005 C6- 1 72.0005 -1.25 + 73.0084 C6H- 1 73.0084 -0.18 + 74.0037 C5N- 1 74.0036 0.38 + 93.0146 C6H2F- 1 93.0146 0.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 50.0034 89698.6 78 + 72.0005 84271.3 73 + 73.0084 1145582 999 + 74.0037 39890.4 34 + 93.0146 466720.1 407 +// diff --git a/Eawag/MSBNK-Eawag-EQ00330359.txt b/Eawag/MSBNK-Eawag-EQ00330359.txt new file mode 100644 index 0000000000..5861a0fb72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00330359.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00330359 +RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3303 +CH$NAME: Lufenuron +CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H8Cl2F8N2O3 +CH$EXACT_MASS: 509.9784232 +CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl +CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) +CH$LINK: CAS 103055-07-8 +CH$LINK: CHEBI 39384 +CH$LINK: KEGG C18434 +CH$LINK: PUBCHEM CID:71777 +CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64813 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.428 min +MS$FOCUSED_ION: BASE_PEAK 508.9711 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-c9ee2d3787e04226385b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0006 C6- 1 72.0005 0.44 + 73.0084 C6H- 1 73.0084 -0.07 + 74.0037 C5N- 1 74.0036 0.49 + 93.0146 C6H2F- 1 93.0146 0.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0006 193469.7 159 + 73.0084 1214851.2 999 + 74.0037 34834.5 28 + 93.0146 132679 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331501.txt b/Eawag/MSBNK-Eawag-EQ00331501.txt new file mode 100644 index 0000000000..83a655d2e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00331501 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0000090000-d1301dcbdbc23a5b26f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 510.152 C30H31Cl3N+ 1 510.1517 0.6 + 528.1628 C30H33Cl3NO+ 1 528.1622 1.11 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 510.152 4782700.5 41 + 528.1628 115075768 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331502.txt b/Eawag/MSBNK-Eawag-EQ00331502.txt new file mode 100644 index 0000000000..ff5d2b62e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331502.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00331502 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0000090000-21936313c615b3d3c324 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 346.0313 C22H12Cl2+ 1 346.0311 0.64 + 383.0167 C22H14Cl3+ 1 383.0156 2.87 + 454.0902 C26H23Cl3N+ 2 454.0891 2.61 + 468.1051 C27H25Cl3N+ 2 468.1047 0.74 + 510.1521 C30H31Cl3N+ 1 510.1517 0.84 + 528.163 C30H33Cl3NO+ 1 528.1622 1.45 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 346.0313 1239473.5 11 + 383.0167 2214179.5 20 + 454.0902 4580521.5 41 + 468.1051 3583863.5 32 + 510.1521 109313344 999 + 528.163 11849601 108 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331503.txt b/Eawag/MSBNK-Eawag-EQ00331503.txt new file mode 100644 index 0000000000..a83623930f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331503.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00331503 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0009220000-afda75597c7e8c08d658 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.67 + 74.0964 C4H12N+ 1 74.0964 -0.08 + 100.1121 C6H14N+ 1 100.1121 0.51 + 130.159 C8H20N+ 1 130.159 -0.49 + 312.0706 C22H13Cl+ 1 312.07 1.83 + 313.0781 C22H14Cl+ 1 313.0779 0.93 + 327.0814 C22H14ClN+ 2 327.0809 1.4 + 346.0315 C22H12Cl2+ 1 346.0311 1.17 + 347.0387 C22H13Cl2+ 1 347.0389 -0.52 + 348.0472 C22H14Cl2+ 1 348.0467 1.39 + 375.0574 C23H15Cl2N+ 2 375.0576 -0.61 + 383.0161 C22H14Cl3+ 1 383.0156 1.43 + 383.1439 C26H22ClN+ 2 383.1435 0.94 + 454.0899 C26H23Cl3N+ 2 454.0891 1.94 + 468.1056 C27H25Cl3N+ 2 468.1047 1.91 + 510.1526 C30H31Cl3N+ 1 510.1517 1.79 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 57.0699 2121873.5 105 + 74.0964 550364.4 27 + 100.1121 362431.9 18 + 130.159 829735.4 41 + 312.0706 948713.4 47 + 313.0781 1010630.2 50 + 327.0814 3384869.8 168 + 346.0315 20080826 999 + 347.0387 870920.6 43 + 348.0472 7353736.5 365 + 375.0574 364425.4 18 + 383.0161 10053162 500 + 383.1439 2355581.2 117 + 454.0899 10511224 522 + 468.1056 1304798.9 64 + 510.1526 10711833 532 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331504.txt b/Eawag/MSBNK-Eawag-EQ00331504.txt new file mode 100644 index 0000000000..368a5c3dfa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331504.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00331504 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0019000000-041364fa15a70bfe0dbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.61 + 100.1121 C6H14N+ 1 100.1121 -0.18 + 236.0387 C16H9Cl+ 1 236.0387 -0.24 + 276.0935 C22H12+ 1 276.0934 0.61 + 278.1093 C22H14+ 1 278.109 0.89 + 310.0551 C22H11Cl+ 1 310.0544 2.28 + 311.0626 C22H12Cl+ 1 311.0622 1.17 + 312.0701 C22H13Cl+ 1 312.07 0.27 + 313.0784 C22H14Cl+ 1 313.0779 1.71 + 327.0813 C22H14ClN+ 2 327.0809 1.02 + 340.0894 C23H15ClN+ 2 340.0888 1.92 + 346.0315 C22H12Cl2+ 1 346.0311 1.26 + 347.039 C22H13Cl2+ 1 347.0389 0.45 + 348.0473 C22H14Cl2+ 1 348.0467 1.57 + 362.0505 C22H14Cl2N+ 2 362.0498 1.95 + 374.0507 C23H14Cl2N+ 2 374.0498 2.42 + 383.0156 C22H14Cl3+ 1 383.0156 0 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0699 2276197.8 104 + 100.1121 417453.5 19 + 236.0387 445735.6 20 + 276.0935 3832440.2 176 + 278.1093 2877218.2 132 + 310.0551 1028976 47 + 311.0626 1576750.4 72 + 312.0701 2673358 123 + 313.0784 2936344.5 135 + 327.0813 6665071 306 + 340.0894 3457929.8 159 + 346.0315 21693886 999 + 347.039 1359242.4 62 + 348.0473 6000821 276 + 362.0505 434616.1 20 + 374.0507 2022416.8 93 + 383.0156 1403835.1 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331505.txt b/Eawag/MSBNK-Eawag-EQ00331505.txt new file mode 100644 index 0000000000..8b42687e2b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331505.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00331505 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0098000000-4b622238a04a2f6912ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.47 + 251.0509 C16H10ClN+ 1 251.0496 4.95 + 276.0936 C22H12+ 1 276.0934 0.94 + 277.1017 C22H13+ 1 277.1012 2.02 + 278.1092 C22H14+ 1 278.109 0.78 + 291.1045 C12H26Cl3O+ 2 291.1044 0.38 + 292.1122 C12H27Cl3O+ 2 292.1122 0.05 + 299.0627 C21H12Cl+ 1 299.0622 1.56 + 304.1129 C13H27Cl3O+ 2 304.1122 2.32 + 310.0549 C22H11Cl+ 1 310.0544 1.78 + 311.0623 C22H12Cl+ 1 311.0622 0.39 + 312.0702 C22H13Cl+ 1 312.07 0.56 + 327.0808 C22H14ClN+ 2 327.0809 -0.28 + 340.0893 C23H15ClN+ 2 340.0888 1.65 + 346.0314 C22H12Cl2+ 1 346.0311 1.08 + 348.0472 C22H14Cl2+ 1 348.0467 1.31 + 361.0425 C22H13Cl2N+ 2 361.042 1.64 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0699 1177002.2 107 + 251.0509 235270.2 21 + 276.0936 10892213 999 + 277.1017 2106542 193 + 278.1092 4423878.5 405 + 291.1045 2812548.2 257 + 292.1122 1172053 107 + 299.0627 597046.2 54 + 304.1129 437507.5 40 + 310.0549 3837788.8 351 + 311.0623 1924144.6 176 + 312.0702 2839584.8 260 + 327.0808 2563880.2 235 + 340.0893 1962795.1 180 + 346.0314 6194349 568 + 348.0472 987923 90 + 361.0425 412739.1 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331506.txt b/Eawag/MSBNK-Eawag-EQ00331506.txt new file mode 100644 index 0000000000..82d5cdb4f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331506.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00331506 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0093000000-663964b4111bc3799303 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 2.01 + 58.0652 C3H8N+ 1 58.0651 0.83 + 202.0778 C16H10+ 1 202.0777 0.49 + 263.0856 C21H11+ 1 263.0855 0.12 + 264.0931 C21H12+ 1 264.0934 -0.94 + 265.1014 C21H13+ 1 265.1012 1 + 276.0936 C22H12+ 1 276.0934 0.94 + 277.1014 C22H13+ 1 277.1012 0.92 + 278.1097 C22H14+ 1 278.109 2.43 + 291.1045 C12H26Cl3O+ 2 291.1044 0.49 + 299.0627 C21H12Cl+ 1 299.0622 1.66 + 310.0547 C22H11Cl+ 1 310.0544 1.19 + 311.0627 C22H12Cl+ 1 311.0622 1.66 + 312.0698 C22H13Cl+ 2 312.07 -0.61 + 325.0662 C22H12ClN+ 2 325.0653 2.94 + 327.0813 C22H14ClN+ 2 327.0809 1.12 + 340.0896 C23H15ClN+ 2 340.0888 2.37 + 346.0316 C22H12Cl2+ 1 346.0311 1.44 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.07 893143.1 53 + 58.0652 398887.8 24 + 202.0778 479320.3 28 + 263.0856 601242.9 36 + 264.0931 251692.8 15 + 265.1014 1174943.9 70 + 276.0936 16590218 999 + 277.1014 3354427.8 201 + 278.1097 2946022.5 177 + 291.1045 5259986.5 316 + 299.0627 1082703.5 65 + 310.0547 5537560.5 333 + 311.0627 967598.8 58 + 312.0698 2060751.4 124 + 325.0662 514412.7 30 + 327.0813 1002939.7 60 + 340.0896 1303850.8 78 + 346.0316 981101.6 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ00331507.txt b/Eawag/MSBNK-Eawag-EQ00331507.txt new file mode 100644 index 0000000000..3f50f35048 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00331507.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00331507 +RECORD_TITLE: Lumefantrine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3315 +CH$NAME: Lumefantrine +CH$NAME: Benflumetol +CH$NAME: 2-(dibutylamino)-1-[2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C30H32Cl3NO +CH$EXACT_MASS: 527.1549477 +CH$SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O +CH$IUPAC: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 +CH$LINK: CAS 82186-77-4 +CH$LINK: PUBCHEM CID:108031 +CH$LINK: INCHIKEY DYLGFOYVTXJFJP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25021291 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.745 min +MS$FOCUSED_ION: BASE_PEAK 528.1627 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0091000000-b222eed1be4a42cf901b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 250.0777 C20H10+ 1 250.0777 -0.11 + 263.0856 C21H11+ 1 263.0855 0.47 + 264.0939 C21H12+ 1 264.0934 2.18 + 274.078 C22H10+ 1 274.0777 1.1 + 275.0857 C22H11+ 1 275.0855 0.74 + 276.0936 C22H12+ 1 276.0934 0.83 + 290.0966 C12H25Cl3O+ 2 290.0965 0.09 + 291.1048 C12H26Cl3O+ 2 291.1044 1.33 + 310.0546 C22H11Cl+ 1 310.0544 0.8 + 338.074 C23H13ClN+ 2 338.0731 2.6 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 250.0777 906494.1 63 + 263.0856 3377982.2 234 + 264.0939 517804.1 36 + 274.078 1877852.9 130 + 275.0857 2113352.2 146 + 276.0936 14363993 999 + 290.0966 1671498 116 + 291.1048 2425757.5 168 + 310.0546 3447676.2 239 + 338.074 304363.8 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343301.txt b/Eawag/MSBNK-Eawag-EQ00343301.txt new file mode 100644 index 0000000000..3db2a2b510 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343301.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00343301 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0000090000-1262c8bb0b5d6aff1a0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.69 + 522.5969 C36H76N+ 1 522.5972 -0.54 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0776 7960075 25 + 522.5969 312633824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343302.txt b/Eawag/MSBNK-Eawag-EQ00343302.txt new file mode 100644 index 0000000000..f39a830681 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343302.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00343302 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0000090000-9908b80c73b8f5a95b81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0777 C16H10+ 1 202.0777 -0.09 + 522.5972 C36H76N+ 1 522.5972 -0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0777 9858617 34 + 522.5972 284524832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343303.txt b/Eawag/MSBNK-Eawag-EQ00343303.txt new file mode 100644 index 0000000000..35f40d2cd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343303.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00343303 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0000090000-096c2227ba545df961d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.3 + 71.0855 C5H11+ 1 71.0855 -0.71 + 202.0776 C16H10+ 1 202.0777 -0.54 + 354.4095 C24H52N+ 1 354.4094 0.21 + 522.5973 C36H76N+ 1 522.5972 0.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0698 3941439.8 18 + 71.0855 2999274.8 13 + 202.0776 9635315 44 + 354.4095 20475004 95 + 522.5973 215297632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343304.txt b/Eawag/MSBNK-Eawag-EQ00343304.txt new file mode 100644 index 0000000000..66aa0143f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343304.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00343304 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kmi-9023040000-71cfd3701e67f0b2b47d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.03 + 69.07 C5H9+ 1 69.0699 1.17 + 71.0855 C5H11+ 1 71.0855 -0.06 + 85.1011 C6H13+ 1 85.1012 -0.34 + 202.0778 C16H10+ 1 202.0777 0.29 + 354.4096 C24H52N+ 1 354.4094 0.47 + 522.5979 C36H76N+ 1 522.5972 1.32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 20056676 999 + 69.07 1162066.5 57 + 71.0855 9902982 493 + 85.1011 3595879.5 179 + 202.0778 9022406 449 + 354.4096 12740862 634 + 522.5979 15806265 787 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343305.txt b/Eawag/MSBNK-Eawag-EQ00343305.txt new file mode 100644 index 0000000000..540910ef21 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343305.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00343305 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pb9-9050000000-155f3f17df1f870f0dfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.03 + 69.0699 C5H9+ 1 69.0699 -0.38 + 71.0856 C5H11+ 1 71.0855 0.58 + 85.1013 C6H13+ 1 85.1012 1.27 + 202.0776 C16H10+ 1 202.0777 -0.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 10595545 999 + 69.0699 580625.5 54 + 71.0856 2841904.8 267 + 85.1013 434386.9 40 + 202.0776 9284623 875 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343306.txt b/Eawag/MSBNK-Eawag-EQ00343306.txt new file mode 100644 index 0000000000..c625ebabab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343306.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00343306 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zfr-8090000000-9c70b9acd76dbcf2e447 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.77 + 71.0857 C5H11+ 1 71.0855 1.87 + 202.0776 C16H10+ 1 202.0777 -0.69 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0698 7815536 817 + 71.0857 765745.9 80 + 202.0776 9546403 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343307.txt b/Eawag/MSBNK-Eawag-EQ00343307.txt new file mode 100644 index 0000000000..77dc4c76eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343307.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00343307 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1090000000-742fe33de3bee4ac3a3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.63 + 202.0776 C16H10+ 1 202.0777 -0.62 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0698 1709965.6 175 + 202.0776 9747832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00343308.txt b/Eawag/MSBNK-Eawag-EQ00343308.txt new file mode 100644 index 0000000000..4e32d7ed40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00343308.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00343308 +RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3433 +CH$NAME: N,N-Didodecyl-1-dodecanamine +CH$NAME: Tridodecylamine +CH$NAME: N,N-didodecyldodecan-1-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C36H75N +CH$EXACT_MASS: 521.5899514 +CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 +CH$LINK: CAS 102-87-4 +CH$LINK: CHEBI 134485 +CH$LINK: PUBCHEM CID:7624 +CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7342 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.857 min +MS$FOCUSED_ION: BASE_PEAK 522.597 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-8956d25b57c5632e6b4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 2.11 + 202.0777 C16H10+ 1 202.0777 -0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.07 534101.8 61 + 202.0777 8611451 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347301.txt b/Eawag/MSBNK-Eawag-EQ00347301.txt new file mode 100644 index 0000000000..5251728046 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347301.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00347301 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-f5d02d7d58598485e92e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.9614 H4O3PS+ 2 114.9613 0.48 + 153.0135 C5H10ClOS+ 3 153.0135 -0.54 + 171.0239 C4H12O3PS+ 4 171.0239 0 + 182.0003 C8H5ClNO2+ 3 182.0003 -0.13 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 114.9614 3186808.8 46 + 153.0135 2272483.5 33 + 171.0239 3740996.2 54 + 182.0003 68085816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347302.txt b/Eawag/MSBNK-Eawag-EQ00347302.txt new file mode 100644 index 0000000000..65baac7580 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347302.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00347302 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-bb8e52aa8eec1c9d0904 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9509 CH2ClOS+ 2 96.9509 -0.34 + 114.9614 H4O3PS+ 2 114.9613 0.48 + 129.0102 C6H6ClO+ 3 129.0102 0.25 + 138.0106 C7H5ClN+ 5 138.0105 0.56 + 139.0059 C3H7O4S+ 3 139.006 -0.43 + 153.0135 C5H10ClOS+ 3 153.0135 -0.44 + 170 C10H2O3+ 3 169.9998 0.74 + 171.024 C4H12O3PS+ 4 171.0239 0.27 + 182.0003 C8H5ClNO2+ 3 182.0003 -0.22 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 96.9509 766623.8 11 + 114.9614 10936898 163 + 129.0102 1130565.5 16 + 138.0106 6643930 99 + 139.0059 1568632 23 + 153.0135 716007.8 10 + 170 840647.2 12 + 171.024 1619379.2 24 + 182.0003 66848516 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347303.txt b/Eawag/MSBNK-Eawag-EQ00347303.txt new file mode 100644 index 0000000000..ca72d34551 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347303.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00347303 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0019-0900000000-79cdcdb09d9f55c74025 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.44 + 75.0228 C6H3+ 1 75.0229 -1.91 + 78.0339 C5H4N+ 1 78.0338 0.62 + 86.9997 C4H4Cl+ 3 86.9996 1.23 + 93.0336 C6H5O+ 3 93.0335 0.88 + 102.0339 C7H4N+ 1 102.0338 0.46 + 110.9996 C6H4Cl+ 3 110.9996 -0.08 + 111.0439 C6H7O2+ 2 111.0441 -1.61 + 114.9614 H4O3PS+ 2 114.9613 0.41 + 120.0444 C7H6NO+ 1 120.0444 0.23 + 129.0102 C6H6ClO+ 3 129.0102 0.02 + 138.0106 C7H5ClN+ 5 138.0105 0.45 + 139.0058 C3H7O4S+ 3 139.006 -0.97 + 142.9383 CH4O2PS2+ 2 142.9385 -1.06 + 170.0002 C6H5NO3P+ 3 170.0002 0.35 + 182.0003 C8H5ClNO2+ 3 182.0003 -0.3 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0229 1152792.8 35 + 75.0228 494536.8 15 + 78.0339 461450.3 14 + 86.9997 1743812.2 53 + 93.0336 755150.7 23 + 102.0339 523445 16 + 110.9996 755718.2 23 + 111.0439 716048.6 21 + 114.9614 12992056 398 + 120.0444 1912141.6 58 + 129.0102 9050843 277 + 138.0106 25675568 787 + 139.0058 12732665 390 + 142.9383 526063.7 16 + 170.0002 1442909.4 44 + 182.0003 32586546 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347304.txt b/Eawag/MSBNK-Eawag-EQ00347304.txt new file mode 100644 index 0000000000..8158052aa9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347304.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ00347304 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002r-1900000000-c375056d7c2d0c3910a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.59 + 53.0022 C3HO+ 1 53.0022 -0.03 + 75.0229 C6H3+ 2 75.0229 0.13 + 78.0339 C5H4N+ 1 78.0338 0.62 + 79.0179 C5H3O+ 3 79.0178 1.18 + 86.9997 C4H4Cl+ 3 86.9996 0.79 + 92.0496 C6H6N+ 1 92.0495 1.28 + 93.0336 C6H5O+ 3 93.0335 0.71 + 94.0413 C6H6O+ 2 94.0413 -0.14 + 96.9509 CH2ClOS+ 2 96.9509 -0.89 + 98.9844 CH4ClO3+ 2 98.9843 0.1 + 102.0339 C7H4N+ 1 102.0338 0.31 + 103.0417 C7H5N+ 1 103.0417 0.73 + 110.9996 C6H4Cl+ 3 110.9996 -0.28 + 111.0441 C6H7O2+ 3 111.0441 0.79 + 114.9614 H4O3PS+ 2 114.9613 0.48 + 120.0445 C7H6NO+ 1 120.0444 0.61 + 129.0102 C6H6ClO+ 3 129.0102 0.13 + 138.0106 C7H5ClN+ 5 138.0105 0.56 + 139.0058 C3H7O4S+ 3 139.006 -0.86 + 142.9385 CH4O2PS2+ 2 142.9385 -0.1 + 170 C6H5NO3P+ 3 170.0002 -0.9 + 182.0003 C8H5ClNO2+ 3 182.0003 0.03 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.023 2156523.2 107 + 53.0022 238310.2 11 + 75.0229 3013929.5 150 + 78.0339 765795.8 38 + 79.0179 657755.3 32 + 86.9997 3263652.8 163 + 92.0496 550359.5 27 + 93.0336 1235630.5 61 + 94.0413 547452.6 27 + 96.9509 1189064.4 59 + 98.9844 361520.1 18 + 102.0339 1855502.8 92 + 103.0417 556421.6 27 + 110.9996 1976976.1 98 + 111.0441 1236791.5 61 + 114.9614 10961193 548 + 120.0445 3932449.2 196 + 129.0102 16295961 815 + 138.0106 13310062 666 + 139.0058 19962602 999 + 142.9385 201027.7 10 + 170 906818.2 45 + 182.0003 5845297 292 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347305.txt b/Eawag/MSBNK-Eawag-EQ00347305.txt new file mode 100644 index 0000000000..4208d9cc98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347305.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00347305 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004r-3900000000-6848737334ea4599b08e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.42 + 51.023 C4H3+ 1 51.0229 0.67 + 53.0022 C3HO+ 1 53.0022 0.69 + 64.9788 H2O2P+ 2 64.9787 1.05 + 65.0386 C5H5+ 2 65.0386 -0.01 + 74.0151 C6H2+ 2 74.0151 -0.51 + 75.0229 C6H3+ 2 75.0229 -0.08 + 76.0182 C5H2N+ 1 76.0182 0.31 + 78.0339 C5H4N+ 1 78.0338 0.42 + 79.0179 C5H3O+ 2 79.0178 0.5 + 84.984 C4H2Cl+ 3 84.984 0.84 + 86.9997 C4H4Cl+ 3 86.9996 0.7 + 92.0494 C6H6N+ 1 92.0495 -0.55 + 93.0336 C6H5O+ 3 93.0335 0.71 + 94.0412 C6H6O+ 2 94.0413 -0.71 + 96.9509 CH2ClOS+ 2 96.9509 -0.42 + 98.9844 CH4ClO3+ 2 98.9843 0.26 + 102.0339 C7H4N+ 1 102.0338 0.38 + 103.0417 C7H5N+ 1 103.0417 0.28 + 110.9997 C6H4Cl+ 3 110.9996 0.47 + 111.0441 C6H7O2+ 3 111.0441 0.24 + 114.9614 H4O3PS+ 2 114.9613 0.48 + 120.0444 C7H6NO+ 1 120.0444 0.42 + 129.0102 C6H6ClO+ 3 129.0102 0.13 + 130.0055 C5H5ClNO+ 3 130.0054 0.52 + 138.0106 C7H5ClN+ 5 138.0105 0.68 + 139.0058 C3H7O4S+ 3 139.006 -0.97 + 169.9999 C10H2O3+ 3 169.9998 0.47 + 182.0006 C8H5ClNO2+ 3 182.0003 1.54 + 185.9778 C7H5ClNOS+ 4 185.9775 1.53 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.0151 478576.3 27 + 51.023 2335058.5 134 + 53.0022 1027517.2 59 + 64.9788 586247.6 33 + 65.0386 481340.3 27 + 74.0151 650019.8 37 + 75.0229 10966666 630 + 76.0182 361018.3 20 + 78.0339 684372.8 39 + 79.0179 403240.2 23 + 84.984 387359 22 + 86.9997 3519372.8 202 + 92.0494 468835.5 26 + 93.0336 1040260.8 59 + 94.0412 533039.2 30 + 96.9509 725374.6 41 + 98.9844 441055 25 + 102.0339 3888562 223 + 103.0417 1194336.9 68 + 110.9997 3826687.8 220 + 111.0441 1261647.6 72 + 114.9614 8848470 508 + 120.0444 3495965 201 + 129.0102 15453101 888 + 130.0055 411493.8 23 + 138.0106 3101642 178 + 139.0058 17374252 999 + 169.9999 465012.8 26 + 182.0006 666515.1 38 + 185.9778 247255.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347306.txt b/Eawag/MSBNK-Eawag-EQ00347306.txt new file mode 100644 index 0000000000..4d8abd84ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347306.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ00347306 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-8900000000-be17651d048c1a11886b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.023 C4H3+ 1 51.0229 0.89 + 53.0022 C3HO+ 1 53.0022 0.69 + 64.9787 H2O2P+ 2 64.9787 0.46 + 65.0386 C5H5+ 2 65.0386 0.81 + 74.0151 C6H2+ 2 74.0151 0.42 + 75.0229 C6H3+ 2 75.0229 0.23 + 76.0182 C5H2N+ 1 76.0182 0.31 + 78.0339 C5H4N+ 1 78.0338 0.71 + 79.0178 C5H3O+ 2 79.0178 -0.27 + 84.984 C4H2Cl+ 3 84.984 0.75 + 86.9997 C4H4Cl+ 3 86.9996 1.23 + 92.0496 C6H6N+ 1 92.0495 0.95 + 93.0336 C6H5O+ 3 93.0335 1.53 + 94.0414 C6H6O+ 3 94.0413 1.32 + 96.9509 CH2ClOS+ 2 96.9509 -0.57 + 102.0339 C7H4N+ 1 102.0338 0.61 + 103.0417 C7H5N+ 1 103.0417 0.88 + 110.9997 C6H4Cl+ 3 110.9996 0.61 + 111.0442 C6H7O2+ 3 111.0441 1.34 + 114.9614 H4O3PS+ 2 114.9613 0.74 + 120.0445 C7H6NO+ 2 120.0444 1.18 + 129.0102 C6H6ClO+ 3 129.0102 0.37 + 130.0057 C5H5ClNO+ 2 130.0054 2.4 + 138.0106 C7H5ClN+ 5 138.0105 0.79 + 139.0059 C3H7O4S+ 3 139.006 -0.75 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 50.0151 952912.8 37 + 51.023 2697937.5 106 + 53.0022 1939521 76 + 64.9787 1330873.6 52 + 65.0386 679996.6 26 + 74.0151 1691188.5 66 + 75.0229 25297746 999 + 76.0182 1032687.2 40 + 78.0339 555115.4 21 + 79.0178 279611.7 11 + 84.984 1477677.2 58 + 86.9997 2232534.5 88 + 92.0496 353591.8 13 + 93.0336 802539.7 31 + 94.0414 345863.8 13 + 96.9509 435927.2 17 + 102.0339 4931020 194 + 103.0417 1731115.9 68 + 110.9997 4662406.5 184 + 111.0442 980822.8 38 + 114.9614 7607252.5 300 + 120.0445 2436630.5 96 + 129.0102 11028070 435 + 130.0057 443067.9 17 + 138.0106 588586.2 23 + 139.0059 12760110 503 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347307.txt b/Eawag/MSBNK-Eawag-EQ00347307.txt new file mode 100644 index 0000000000..d37ab157dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347307.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00347307 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-de8a315dfb45e3e8f0ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 2 50.0151 1.33 + 51.023 C4H3+ 1 51.0229 0.97 + 53.0023 C3HO+ 1 53.0022 1.12 + 64.9787 H2O2P+ 2 64.9787 0.69 + 65.0386 C5H5+ 2 65.0386 0.34 + 74.0151 C6H2+ 2 74.0151 0.21 + 75.0229 C6H3+ 2 75.0229 0.23 + 76.0182 C5H2N+ 1 76.0182 0.21 + 76.0307 C6H4+ 2 76.0308 -0.03 + 84.984 C4H2Cl+ 3 84.984 0.66 + 86.9997 C4H4Cl+ 3 86.9996 0.61 + 102.0339 C7H4N+ 1 102.0338 0.68 + 103.0417 C7H5N+ 1 103.0417 0.88 + 110.9997 C6H4Cl+ 3 110.9996 1.23 + 114.9614 H4O3PS+ 2 114.9613 0.74 + 129.0102 C6H6ClO+ 3 129.0102 0.13 + 139.0059 C3H7O4S+ 3 139.006 -0.54 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 50.0152 1678712.6 46 + 51.023 2708735 74 + 53.0023 1404444.9 38 + 64.9787 2016886.2 55 + 65.0386 522579.6 14 + 74.0151 8075808 222 + 75.0229 36308948 999 + 76.0182 2468210.8 67 + 76.0307 998297.9 27 + 84.984 2859279.8 78 + 86.9997 529109.6 14 + 102.0339 1664871.2 45 + 103.0417 854050 23 + 110.9997 1877159.1 51 + 114.9614 2888165.8 79 + 129.0102 1998275.6 54 + 139.0059 2396678.2 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347308.txt b/Eawag/MSBNK-Eawag-EQ00347308.txt new file mode 100644 index 0000000000..31e4234f0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347308.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00347308 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-9000000000-e874a7142beac61c01a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.57 + 51.023 C4H3+ 1 51.0229 0.52 + 64.9787 H2O2P+ 2 64.9787 0.22 + 74.0151 C6H2+ 2 74.0151 -0.2 + 75.0229 C6H3+ 2 75.0229 -0.28 + 76.0182 C5H2N+ 1 76.0182 -0.29 + 76.0307 C6H4+ 2 76.0308 -0.43 + 84.984 C4H2Cl+ 3 84.984 0.12 + 102.034 C7H4N+ 2 102.0338 1.88 + 114.9614 H4O3PS+ 2 114.9613 0.41 + 139.0059 C3H7O4S+ 3 139.006 -0.43 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0151 3408251 119 + 51.023 2689229.2 94 + 64.9787 2324531.5 81 + 74.0151 18658154 652 + 75.0229 28562302 999 + 76.0182 2957918.5 103 + 76.0307 1268284 44 + 84.984 3747907.5 131 + 102.034 397491.7 13 + 114.9614 1060530.8 37 + 139.0059 458726.2 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00347309.txt b/Eawag/MSBNK-Eawag-EQ00347309.txt new file mode 100644 index 0000000000..d4fcead50f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00347309.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00347309 +RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3473 +CH$NAME: Phosalone +CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClNO4PS2 +CH$EXACT_MASS: 366.9868643 +CH$SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O +CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 +CH$LINK: CAS 2310-17-0 +CH$LINK: CHEBI 8121 +CH$LINK: KEGG C11028 +CH$LINK: PUBCHEM CID:4793 +CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4629 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.216 min +MS$FOCUSED_ION: BASE_PEAK 367.9946 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.9941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198975553.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9000000000-fc5354535082022e7991 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.023 C4H3+ 1 51.0229 0.59 + 52.0181 C3H2N+ 1 52.0182 -0.49 + 53.0023 C3HO+ 1 53.0022 1.12 + 63.023 C5H3+ 2 63.0229 0.85 + 64.9787 H2O2P+ 2 64.9787 0.58 + 74.0151 C6H2+ 2 74.0151 0 + 75.0229 C6H3+ 2 75.0229 -0.18 + 76.0182 C5H2N+ 1 76.0182 -0.19 + 76.0307 C6H4+ 2 76.0308 -0.43 + 84.984 C4H2Cl+ 3 84.984 0.57 + 98.9844 CH4ClO3+ 2 98.9843 0.64 + 114.9613 H4O3PS+ 2 114.9613 -0.19 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0151 5468256 208 + 51.023 2571306.5 98 + 52.0181 457827.9 17 + 53.0023 331476.4 12 + 63.023 1126666.5 43 + 64.9787 1465690.9 55 + 74.0151 26151792 999 + 75.0229 15428499 589 + 76.0182 2438164 93 + 76.0307 863875.5 33 + 84.984 2634423 100 + 98.9844 314646.5 12 + 114.9613 357762.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348201.txt b/Eawag/MSBNK-Eawag-EQ00348201.txt new file mode 100644 index 0000000000..07df8a0bcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348201 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-5a9d6f3c08d75ef8b89d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0049 C2H6O3P+ 1 109.0049 0.29 + 144.9815 C2H7ClO3P+ 1 144.9816 -0.85 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0049 133801.1 11 + 144.9815 12005915 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348202.txt b/Eawag/MSBNK-Eawag-EQ00348202.txt new file mode 100644 index 0000000000..cc48773f79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348202.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348202 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-d0dc8e206fcc40acfde4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9841 CH4ClO3+ 1 98.9843 -2.19 + 109.0049 C2H6O3P+ 1 109.0049 -0.48 + 126.9709 C2H5ClO2P+ 1 126.971 -0.61 + 144.9814 C2H7ClO3P+ 1 144.9816 -0.95 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9841 188317.2 19 + 109.0049 1543641.2 157 + 126.9709 525372.6 53 + 144.9814 9790550 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348203.txt b/Eawag/MSBNK-Eawag-EQ00348203.txt new file mode 100644 index 0000000000..043983aaca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348203.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348203 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-1900000000-b3d8f77f424c2352358e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0335 C2H5O+ 1 45.0335 -0.37 + 98.9842 CH4ClO3+ 1 98.9843 -1.95 + 109.0049 C2H6O3P+ 1 109.0049 -0.48 + 126.971 C2H5ClO2P+ 1 126.971 -0.25 + 144.9815 C2H7ClO3P+ 1 144.9816 -0.74 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 45.0335 58721.1 11 + 98.9842 1110234.2 219 + 109.0049 3601221 711 + 126.971 1243481 245 + 144.9815 5052990 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348204.txt b/Eawag/MSBNK-Eawag-EQ00348204.txt new file mode 100644 index 0000000000..0ec297ac11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348204.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00348204 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4j-3900000000-702fa8ffdafd769673bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0335 C2H5O+ 1 45.0335 -0.03 + 62.9996 C2H4Cl+ 2 62.9996 -0.86 + 98.9841 CH4ClO3+ 1 98.9843 -2.96 + 109.0048 C2H6O3P+ 1 109.0049 -1.39 + 126.9709 C2H5ClO2P+ 1 126.971 -1.15 + 144.9814 C2H7ClO3P+ 1 144.9816 -1.27 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 45.0335 146480.2 31 + 62.9996 169563.3 36 + 98.9841 2931518.8 631 + 109.0048 4639481 999 + 126.9709 1186685.2 255 + 144.9814 1762767.1 379 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348205.txt b/Eawag/MSBNK-Eawag-EQ00348205.txt new file mode 100644 index 0000000000..4cbe1e6241 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348205.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00348205 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052b-9800000000-5f3ab1e6b1dac03bbb22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0335 C2H5O+ 1 45.0335 0.05 + 62.9996 C2H4Cl+ 2 62.9996 -0.07 + 64.9787 H2O2P+ 2 64.9787 0.06 + 98.9841 CH4ClO3+ 1 98.9843 -2.19 + 109.0048 C2H6O3P+ 1 109.0049 -0.62 + 126.9709 C2H5ClO2P+ 1 126.971 -0.79 + 144.9815 C2H7ClO3P+ 1 144.9816 -0.64 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 45.0335 176560.8 41 + 62.9996 373606.6 88 + 64.9787 178140 42 + 98.9841 4227538.5 999 + 109.0048 3506959 828 + 126.9709 562950.4 133 + 144.9815 342951.2 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348206.txt b/Eawag/MSBNK-Eawag-EQ00348206.txt new file mode 100644 index 0000000000..43a4565396 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348206.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348206 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9300000000-216a039d2e9b580f1df7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0335 C2H5O+ 1 45.0335 -0.79 + 62.9996 C2H4Cl+ 2 62.9996 -0.31 + 64.9787 H2O2P+ 2 64.9787 -0.41 + 98.9841 CH4ClO3+ 1 98.9843 -2.19 + 109.0049 C2H6O3P+ 1 109.0049 -0.48 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 45.0335 169816.6 34 + 62.9996 524629.7 107 + 64.9787 402761.9 82 + 98.9841 4885452.5 999 + 109.0049 2414368 493 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348207.txt b/Eawag/MSBNK-Eawag-EQ00348207.txt new file mode 100644 index 0000000000..b935410c2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348207.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00348207 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-c35920a5533001ab968f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0335 C2H5O+ 1 45.0335 -0.46 + 46.9681 OP+ 2 46.9681 0.42 + 62.963 O2P+ 2 62.963 -0.23 + 62.9996 C2H4Cl+ 2 62.9996 0.05 + 64.9787 H2O2P+ 2 64.9787 -0.06 + 95.9972 C2H5ClO2+ 2 95.9973 -0.24 + 98.9842 CH4ClO3+ 1 98.9843 -1.88 + 109.0049 C2H6O3P+ 1 109.0049 -0.13 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 45.0335 122469 25 + 46.9681 74223.7 15 + 62.963 98558.7 20 + 62.9996 527009.9 107 + 64.9787 651861.3 133 + 95.9972 71293.8 14 + 98.9842 4879027 999 + 109.0049 658368.1 134 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348208.txt b/Eawag/MSBNK-Eawag-EQ00348208.txt new file mode 100644 index 0000000000..38b19ec43a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348208.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00348208 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-59a1e705138c53978abf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0334 C2H5O+ 1 45.0335 -1.47 + 46.9681 OP+ 2 46.9681 -0.07 + 62.963 O2P+ 2 62.963 -0.1 + 62.9996 C2H4Cl+ 2 62.9996 -0.19 + 64.9787 H2O2P+ 2 64.9787 -0.06 + 98.9842 CH4ClO3+ 1 98.9843 -1.8 + 109.0049 C2H6O3P+ 1 109.0049 -0.2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 45.0334 59364.4 15 + 46.9681 171204.4 44 + 62.963 340250.3 89 + 62.9996 304134.9 79 + 64.9787 444401.2 116 + 98.9842 3802044 999 + 109.0049 131062.3 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348209.txt b/Eawag/MSBNK-Eawag-EQ00348209.txt new file mode 100644 index 0000000000..2d4a6b3290 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348209.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00348209 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.9816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-b680b7b65206c408ca39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9681 OP+ 2 46.9681 -0.15 + 62.963 O2P+ 2 62.963 -0.1 + 62.9997 C2H4Cl+ 2 62.9996 0.96 + 64.9787 H2O2P+ 2 64.9787 -0.06 + 80.9736 H2O3P+ 2 80.9736 -0.39 + 98.9841 CH4ClO3+ 1 98.9843 -2.03 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 46.9681 266355.2 92 + 62.963 506429.6 176 + 62.9997 135383.5 47 + 64.9787 241758.9 84 + 80.9736 146643.6 51 + 98.9841 2861559.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348251.txt b/Eawag/MSBNK-Eawag-EQ00348251.txt new file mode 100644 index 0000000000..b8abbcaac7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348251.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348251 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-ca8407cf44ad74047c39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.959 O3P- 2 78.9591 -0.56 + 106.9904 C2H4O3P- 1 106.9904 0.31 + 142.9671 C2H5ClO3P- 1 142.967 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 78.959 589414.5 50 + 106.9904 11563258 999 + 142.9671 2145360.8 185 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348252.txt b/Eawag/MSBNK-Eawag-EQ00348252.txt new file mode 100644 index 0000000000..8759febefb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348252.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348252 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3900000000-cdb1bbaddee831451591 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.959 O3P- 2 78.9591 -0.36 + 106.9904 C2H4O3P- 1 106.9904 0.39 + 142.9671 C2H5ClO3P- 1 142.967 0.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 78.959 2579128.2 344 + 106.9904 7487222 999 + 142.9671 206904 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348253.txt b/Eawag/MSBNK-Eawag-EQ00348253.txt new file mode 100644 index 0000000000..45143784f6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348253.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348253 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-9700000000-a90fe86fab3d75b28443 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9591 O3P- 2 78.9591 0.02 + 106.9904 C2H4O3P- 1 106.9904 0.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9591 4717935 999 + 106.9904 3907935.8 827 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348254.txt b/Eawag/MSBNK-Eawag-EQ00348254.txt new file mode 100644 index 0000000000..b29d5ee42f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348254.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348254 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9200000000-147421d363514568e085 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.959 O3P- 2 78.9591 -0.17 + 106.9904 C2H4O3P- 1 106.9904 0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.959 5762928 999 + 106.9904 1361515.6 236 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348255.txt b/Eawag/MSBNK-Eawag-EQ00348255.txt new file mode 100644 index 0000000000..6b724bdc15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348255.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348255 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-4a09fb57a437fb903f4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.959 O3P- 2 78.9591 -0.36 + 106.9904 C2H4O3P- 1 106.9904 0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.959 5575664.5 999 + 106.9904 392148 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348256.txt b/Eawag/MSBNK-Eawag-EQ00348256.txt new file mode 100644 index 0000000000..d2e4ce1e8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348256.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348256 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-733a2390200f63936c97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9591 O3P- 2 78.9591 0.02 + 106.9904 C2H4O3P- 1 106.9904 0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.9591 5299075.5 999 + 106.9904 110582.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348257.txt b/Eawag/MSBNK-Eawag-EQ00348257.txt new file mode 100644 index 0000000000..de7d521773 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348257.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348257 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-6a3f2bc3d85dfd9a8a31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9798 CH2O2P- 2 76.9798 0.37 + 78.959 O3P- 2 78.9591 -0.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 76.9798 49004.1 11 + 78.959 4084038.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348258.txt b/Eawag/MSBNK-Eawag-EQ00348258.txt new file mode 100644 index 0000000000..89fa11faed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348258.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348258 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-95bd9bdd206dc7e3dc8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9641 O2P- 2 62.9641 -0.2 + 76.9797 CH2O2P- 2 76.9798 -0.81 + 78.959 O3P- 2 78.9591 -0.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.9641 109561.4 40 + 76.9797 67495.2 24 + 78.959 2722403.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348259.txt b/Eawag/MSBNK-Eawag-EQ00348259.txt new file mode 100644 index 0000000000..5d808dc886 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348259.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348259 +RECORD_TITLE: Ethephon; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3482 +CH$NAME: Ethephon +CH$NAME: 2-chloroethylphosphonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6ClO3P +CH$EXACT_MASS: 143.9743084 +CH$SMILES: C(CCl)P(=O)(O)O +CH$IUPAC: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6) +CH$LINK: CAS 16672-87-0 +CH$LINK: CHEBI 52741 +CH$LINK: KEGG C18399 +CH$LINK: PUBCHEM CID:27982 +CH$LINK: INCHIKEY UDPGUMQDCGORJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26031 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.040 min +MS$FOCUSED_ION: BASE_PEAK 106.9904 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.967 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-d0b6c3b6be1643a3c1d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9641 O2P- 2 62.9641 -0.33 + 76.9799 CH2O2P- 2 76.9798 0.87 + 78.959 O3P- 2 78.9591 -0.75 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.9641 282355.6 146 + 76.9799 47311.9 24 + 78.959 1925372.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348301.txt b/Eawag/MSBNK-Eawag-EQ00348301.txt new file mode 100644 index 0000000000..0bfa68024e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348301.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348301 +RECORD_TITLE: Fluopicolide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3483 +CH$NAME: Fluopicolide +CH$NAME: 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl3F3N2O +CH$EXACT_MASS: 381.9654306 +CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) +CH$LINK: CAS 239110-15-7 +CH$LINK: CHEBI 81764 +CH$LINK: KEGG C18464 +CH$LINK: PUBCHEM CID:11159021 +CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9334122 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.205 min +MS$FOCUSED_ION: BASE_PEAK 382.9726 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-191ae8ae4a848c26a8cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.9555 C7H3Cl2O+ 2 172.9555 -0.21 + 364.9624 C14H7Cl3F3N2+ 1 364.9621 0.8 + 382.9728 C14H9Cl3F3N2O+ 1 382.9727 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 172.9555 8257831.5 96 + 364.9624 4109147.2 47 + 382.9728 85851872 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348302.txt b/Eawag/MSBNK-Eawag-EQ00348302.txt new file mode 100644 index 0000000000..ccba7e5db7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348302.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348302 +RECORD_TITLE: Fluopicolide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3483 +CH$NAME: Fluopicolide +CH$NAME: 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl3F3N2O +CH$EXACT_MASS: 381.9654306 +CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) +CH$LINK: CAS 239110-15-7 +CH$LINK: CHEBI 81764 +CH$LINK: KEGG C18464 +CH$LINK: PUBCHEM CID:11159021 +CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9334122 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.205 min +MS$FOCUSED_ION: BASE_PEAK 382.9726 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0901000000-89189b381f97edb97792 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.9554 C7H3Cl2O+ 2 172.9555 -0.82 + 212.0085 C7H6ClF3NO+ 2 212.0085 0.13 + 364.9622 C14H7Cl3F3N2+ 1 364.9621 0.21 + 382.9728 C14H9Cl3F3N2O+ 1 382.9727 0.33 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 172.9554 72372304 999 + 212.0085 1437399.6 19 + 364.9622 7558786.5 104 + 382.9728 4485055.5 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348303.txt b/Eawag/MSBNK-Eawag-EQ00348303.txt new file mode 100644 index 0000000000..a79f50855c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348303.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348303 +RECORD_TITLE: Fluopicolide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3483 +CH$NAME: Fluopicolide +CH$NAME: 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl3F3N2O +CH$EXACT_MASS: 381.9654306 +CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) +CH$LINK: CAS 239110-15-7 +CH$LINK: CHEBI 81764 +CH$LINK: KEGG C18464 +CH$LINK: PUBCHEM CID:11159021 +CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9334122 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.205 min +MS$FOCUSED_ION: BASE_PEAK 382.9726 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-5615de3b9c92e5924e8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.9553 C7H3Cl2O+ 2 172.9555 -1.27 + 212.0082 C7H6ClF3NO+ 3 212.0085 -1.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 172.9553 100731880 999 + 212.0082 4463763 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348304.txt b/Eawag/MSBNK-Eawag-EQ00348304.txt new file mode 100644 index 0000000000..25d1e59a0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348304.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348304 +RECORD_TITLE: Fluopicolide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3483 +CH$NAME: Fluopicolide +CH$NAME: 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H8Cl3F3N2O +CH$EXACT_MASS: 381.9654306 +CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl +CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) +CH$LINK: CAS 239110-15-7 +CH$LINK: CHEBI 81764 +CH$LINK: KEGG C18464 +CH$LINK: PUBCHEM CID:11159021 +CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9334122 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.205 min +MS$FOCUSED_ION: BASE_PEAK 382.9726 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-5d188e0fb73ae2c838f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.955 C7H3Cl2O+ 1 172.9555 -3.12 + 193.9977 C7H4ClF3N+ 2 193.9979 -1.1 + 212.0088 C4H9Cl2F3N2+ 2 212.0089 -0.66 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 172.955 79061416 999 + 193.9977 814470.6 10 + 212.0088 2375527.8 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348601.txt b/Eawag/MSBNK-Eawag-EQ00348601.txt new file mode 100644 index 0000000000..cb91b2e6b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348601.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348601 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-c9ba377201713a19f6e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0392 C4H6NO2+ 1 100.0393 -0.85 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 100.0392 394057472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348602.txt b/Eawag/MSBNK-Eawag-EQ00348602.txt new file mode 100644 index 0000000000..c237c7abdf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348602.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348602 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-16e4f894e9e8ac551f1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.05 + 100.0392 C4H6NO2+ 1 100.0393 -0.62 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 54.0338 3539236.5 12 + 100.0392 281475200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348603.txt b/Eawag/MSBNK-Eawag-EQ00348603.txt new file mode 100644 index 0000000000..bab830f670 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348603.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00348603 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1900000000-507e8dd1e4e23fd69656 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0495 C2H6N+ 1 44.0495 -0.05 + 54.0338 C3H4N+ 1 54.0338 -0.16 + 56.0494 C3H6N+ 1 56.0495 -1.02 + 72.0445 C3H6NO+ 1 72.0444 1.24 + 82.0288 C4H4NO+ 1 82.0287 0.42 + 100.0392 C4H6NO2+ 1 100.0393 -0.62 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 44.0495 6110193 28 + 54.0338 10320641 48 + 56.0494 3106955 14 + 72.0445 2223598.8 10 + 82.0288 2287657.5 10 + 100.0392 211748912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348604.txt b/Eawag/MSBNK-Eawag-EQ00348604.txt new file mode 100644 index 0000000000..42c3aac607 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348604.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00348604 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2900000000-f3777b67774402249a9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.42 + 44.013 CH2NO+ 1 44.0131 -1.5 + 44.0495 C2H6N+ 1 44.0495 -0.48 + 45.0335 C2H5O+ 1 45.0335 -0.12 + 54.0338 C3H4N+ 1 54.0338 0.05 + 55.0179 C3H3O+ 1 55.0178 0.75 + 56.0495 C3H6N+ 1 56.0495 0.69 + 72.0445 C3H6NO+ 1 72.0444 1.88 + 82.0287 C4H4NO+ 1 82.0287 -0.32 + 100.0393 C4H6NO2+ 1 100.0393 -0.32 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 43.0178 1550471 11 + 44.013 1443599.9 10 + 44.0495 8403808 62 + 45.0335 1749838 13 + 54.0338 19520308 145 + 55.0179 1884398.2 14 + 56.0495 3591419.8 26 + 72.0445 2585123.8 19 + 82.0287 2776666.8 20 + 100.0393 134038256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348605.txt b/Eawag/MSBNK-Eawag-EQ00348605.txt new file mode 100644 index 0000000000..f571b5c1b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348605.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00348605 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-6900000000-2c88793a544feafdd1f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 0.29 + 44.0131 CH2NO+ 1 44.0131 -0.2 + 44.0495 C2H6N+ 1 44.0495 -0.05 + 45.0335 C2H5O+ 1 45.0335 -0.2 + 54.0338 C3H4N+ 1 54.0338 -0.02 + 55.0179 C3H3O+ 1 55.0178 0.34 + 56.0494 C3H6N+ 1 56.0495 -0.54 + 72.0443 C3H6NO+ 1 72.0444 -1.51 + 82.0288 C4H4NO+ 1 82.0287 1.07 + 100.0393 C4H6NO2+ 1 100.0393 -0.24 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 43.0179 2014171.9 40 + 44.0131 1787013.6 36 + 44.0495 6207111 125 + 45.0335 1755304.8 35 + 54.0338 15580535 314 + 55.0179 1317183.4 26 + 56.0494 2343218 47 + 72.0443 1242600.6 25 + 82.0288 1226516.5 24 + 100.0393 49534288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348606.txt b/Eawag/MSBNK-Eawag-EQ00348606.txt new file mode 100644 index 0000000000..40470b3d80 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348606.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00348606 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9600000000-6764e2770b434d80e677 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 0.29 + 44.0131 CH2NO+ 1 44.0131 0.06 + 44.0495 C2H6N+ 1 44.0495 0.21 + 54.0338 C3H4N+ 1 54.0338 -0.02 + 55.0179 C3H3O+ 1 55.0178 0.62 + 56.0494 C3H6N+ 1 56.0495 -0.54 + 72.0445 C3H6NO+ 1 72.0444 1.88 + 100.0393 C4H6NO2+ 1 100.0393 -0.16 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 43.0179 4539245 147 + 44.0131 4489305.5 146 + 44.0495 7623320 247 + 54.0338 22826580 742 + 55.0179 2075186.9 67 + 56.0494 2059205 66 + 72.0445 1264758 41 + 100.0393 30712552 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348607.txt b/Eawag/MSBNK-Eawag-EQ00348607.txt new file mode 100644 index 0000000000..de44419181 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348607.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00348607 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6x-9100000000-1abb7eb8abb7e6a42f05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 0.2 + 44.0131 CH2NO+ 1 44.0131 0.32 + 44.0495 C2H6N+ 1 44.0495 0.47 + 45.0335 C2H5O+ 1 45.0335 -0.12 + 54.0338 C3H4N+ 1 54.0338 0.05 + 55.0178 C3H3O+ 1 55.0178 -0.91 + 100.0393 C4H6NO2+ 1 100.0393 -0.32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 43.0178 6519497.5 652 + 44.0131 5754077 575 + 44.0495 3498431.2 350 + 45.0335 2914324.2 291 + 54.0338 9984803 999 + 55.0178 1073756.6 107 + 100.0393 3548758 355 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348608.txt b/Eawag/MSBNK-Eawag-EQ00348608.txt new file mode 100644 index 0000000000..346e1fd07d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348608.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348608 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-c34007891dadb5a90a99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.15 + 44.0131 CH2NO+ 1 44.0131 -0.38 + 44.0495 C2H6N+ 1 44.0495 0.56 + 45.0334 C2H5O+ 1 45.0335 -1.22 + 54.0339 C3H4N+ 1 54.0338 0.69 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0178 8693262 999 + 44.0131 5699919.5 655 + 44.0495 1692133.5 194 + 45.0334 2343717 269 + 54.0339 3956284.5 454 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348609.txt b/Eawag/MSBNK-Eawag-EQ00348609.txt new file mode 100644 index 0000000000..4f12a2b399 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348609.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348609 +RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3486 +CH$NAME: Hymexazol +CH$NAME: 5-methyl-1,2-oxazol-3-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H5NO2 +CH$EXACT_MASS: 99.0320284 +CH$SMILES: CC1=CC(=O)NO1 +CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) +CH$LINK: CAS 10004-44-1 +CH$LINK: CHEBI 5827 +CH$LINK: KEGG C11103 +CH$LINK: PUBCHEM CID:24781 +CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23167 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.158 min +MS$FOCUSED_ION: BASE_PEAK 100.0392 +MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-5eaa0094158f32052797 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.07 + 44.0131 CH2NO+ 1 44.0131 -0.29 + 44.0495 C2H6N+ 1 44.0495 1.25 + 45.0336 C2H5O+ 1 45.0335 1.66 + 54.0338 C3H4N+ 1 54.0338 0.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0178 9381119 999 + 44.0131 5840627 621 + 44.0495 606401.4 64 + 45.0336 1526451.8 162 + 54.0338 1834340.9 195 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348801.txt b/Eawag/MSBNK-Eawag-EQ00348801.txt new file mode 100644 index 0000000000..03478fa9d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348801.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348801 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-7761b8f1a08127a5dd99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 250.9983 C9H6F3O3S+ 3 250.9984 -0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 250.9983 78396192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348802.txt b/Eawag/MSBNK-Eawag-EQ00348802.txt new file mode 100644 index 0000000000..59e09f43b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348802.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348802 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-7761b8f1a08127a5dd99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 250.9983 C9H6F3O3S+ 3 250.9984 -0.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 250.9983 91368216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348803.txt b/Eawag/MSBNK-Eawag-EQ00348803.txt new file mode 100644 index 0000000000..e0dfbcb19d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348803.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00348803 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-282a4f90e33f887a761e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 -0.36 + 159.0415 C8H6F3+ 1 159.0416 -0.57 + 176.9979 C7H4F3S+ 3 176.998 -0.6 + 189.0157 C8H4F3O2+ 1 189.0158 -0.59 + 192.993 C7H4F3OS+ 3 192.9929 0.16 + 219.98 C8H3F3O2S+ 2 219.98 0.05 + 220.9878 C8H4F3O2S+ 3 220.9879 -0.27 + 250.9983 C9H6F3O3S+ 3 250.9984 -0.35 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 69.0335 798002.4 11 + 159.0415 932598.6 12 + 176.9979 736592.2 10 + 189.0157 2363473.5 32 + 192.993 1025628.9 14 + 219.98 2630190.5 36 + 220.9878 3311532 45 + 250.9983 72150456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348804.txt b/Eawag/MSBNK-Eawag-EQ00348804.txt new file mode 100644 index 0000000000..52597f9be5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348804.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ00348804 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0890000000-32c71c9e06bc32188f94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9899 CH3OS+ 1 62.9899 0.03 + 69.0335 C4H5O+ 1 69.0335 0.52 + 101.0198 C5H3F2+ 1 101.0197 0.3 + 109.0449 C7H6F+ 1 109.0448 0.46 + 115.0014 C5H4FS+ 1 115.0012 1.57 + 120.0181 C5H3F3+ 1 120.0181 -0.01 + 127.0354 C7H5F2+ 1 127.0354 0.14 + 129.0147 C6H3F2O+ 1 129.0146 0.78 + 132.0182 C6H3F3+ 1 132.0181 0.11 + 133.0262 C6H4F3+ 1 133.026 1.5 + 141.0149 C7H3F2O+ 1 141.0146 1.57 + 149.021 C6H4F3O+ 1 149.0209 0.78 + 156.9917 C7H3F2S+ 2 156.9918 -0.37 + 159.0416 C8H6F3+ 1 159.0416 0.01 + 160.0131 C7H3F3O+ 1 160.0131 0.46 + 161.0209 C7H4F3O+ 1 161.0209 0.29 + 164.9981 C6H4F3S+ 2 164.998 0.57 + 166.0236 C6H5F3O2+ 1 166.0236 -0.32 + 167.0311 C6H6F3O2+ 2 167.0314 -2.04 + 172.013 C8H3F3O+ 1 172.0131 -0.55 + 173.0206 C8H4F3O+ 2 173.0209 -1.67 + 175.0365 C8H6F3O+ 1 175.0365 -0.06 + 176.998 C7H4F3S+ 2 176.998 -0.08 + 177.0156 C7H4F3O2+ 1 177.0158 -1.35 + 178.0236 C7H5F3O2+ 1 178.0236 0.13 + 179.0137 C7H6F3S+ 2 179.0137 0.12 + 189.0157 C8H4F3O2+ 1 189.0158 -0.27 + 192.9931 C9H2FO4+ 2 192.9932 -0.48 + 206.0185 C8H5F3O3+ 2 206.0185 0.08 + 219.98 C8H3F3O2S+ 2 219.98 0.05 + 220.9878 C8H4F3O2S+ 3 220.9879 -0.34 + 250.9984 C9H6F3O3S+ 3 250.9984 -0.17 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 62.9899 412390.6 16 + 69.0335 675963.1 26 + 101.0198 508329.3 19 + 109.0449 1626791.6 63 + 115.0014 388789.3 15 + 120.0181 397347.3 15 + 127.0354 516595.8 20 + 129.0147 414844.9 16 + 132.0182 2048970.2 79 + 133.0262 569705.9 22 + 141.0149 941932.3 36 + 149.021 2588726.5 100 + 156.9917 1292143.1 50 + 159.0416 2233213.8 86 + 160.0131 2606157 101 + 161.0209 1564690.9 60 + 164.9981 2786221.2 108 + 166.0236 602768.7 23 + 167.0311 327171.2 12 + 172.013 1181511.4 45 + 173.0206 391671.8 15 + 175.0365 719634.7 27 + 176.998 2615416.5 101 + 177.0156 1352427 52 + 178.0236 422441.6 16 + 179.0137 621792.2 24 + 189.0157 5983960 232 + 192.9931 3123070.2 121 + 206.0185 1896937.8 73 + 219.98 9668366 375 + 220.9878 4901017 190 + 250.9984 25734118 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348805.txt b/Eawag/MSBNK-Eawag-EQ00348805.txt new file mode 100644 index 0000000000..8b53adff3f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348805.txt @@ -0,0 +1,169 @@ +ACCESSION: MSBNK-Eawag-EQ00348805 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03xr-0920000000-b6909047ea84d5e40f3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9664 COS+ 1 59.9664 -1.35 + 62.9899 CH3OS+ 1 62.9899 0.21 + 63.0231 C5H3+ 1 63.0229 2.37 + 68.9796 C3HS+ 1 68.9793 3.57 + 69.0336 C4H5O+ 1 69.0335 1.62 + 70.0214 C4H3F+ 1 70.0213 0.45 + 78.9848 CH3O2S+ 1 78.9848 -0.82 + 79.0178 C5H3O+ 1 79.0178 -0.46 + 83.0291 C5H4F+ 1 83.0292 -1.13 + 90.9992 C3HF2O+ 1 90.999 1.73 + 94.995 C5H3S+ 1 94.995 -0.44 + 97.0106 C5H5S+ 1 97.0106 -0.18 + 101.0198 C5H3F2+ 1 101.0197 0.45 + 108.003 F3H3O3+ 2 108.0029 0.88 + 109.0449 C7H6F+ 1 109.0448 0.67 + 110.0165 C6H3FO+ 1 110.0162 2.46 + 112.032 C6H5FO+ 1 112.0319 0.81 + 113.0197 C6H3F2+ 1 113.0197 -0.59 + 114.0279 C6H4F2+ 1 114.0276 3.41 + 115.0013 C5H4FS+ 1 115.0012 0.98 + 115.0352 C6H5F2+ 1 115.0354 -1.21 + 119.0104 C5H2F3+ 1 119.0103 1.16 + 120.0182 C5H3F3+ 1 120.0181 0.49 + 121.0261 C5H4F3+ 1 121.026 1.16 + 125.0198 C7H3F2+ 1 125.0197 0.16 + 127.0354 C7H5F2+ 1 127.0354 0.08 + 129.0147 C6H3F2O+ 1 129.0146 0.43 + 132.0182 C6H3F3+ 1 132.0181 0.34 + 133.0259 C6H4F3+ 1 133.026 -0.22 + 139.0353 C8H5F2+ 1 139.0354 -0.48 + 141.0149 C7H3F2O+ 1 141.0146 1.68 + 141.0257 C3H8FNO2S+ 1 141.0254 1.73 + 143.0301 C7H5F2O+ 1 143.0303 -1.71 + 144.0181 C7H3F3+ 1 144.0181 -0.42 + 144.992 C8HO3+ 2 144.992 -0.36 + 145.0261 C7H4F3+ 1 145.026 1.29 + 147.0074 C6H5F2S+ 2 147.0075 -0.08 + 149.021 C6H4F3O+ 1 149.0209 0.68 + 156.9919 C7H3F2S+ 2 156.9918 0.31 + 159.0416 C8H6F3+ 1 159.0416 -0.28 + 160.0131 C7H3F3O+ 1 160.0131 0.27 + 161.0209 C7H4F3O+ 1 161.0209 -0.09 + 162.0287 C7H5F3O+ 1 162.0287 0.02 + 163.9902 C6H3F3S+ 2 163.9902 0.09 + 164.998 C6H4F3S+ 2 164.998 0.1 + 166.0237 C6H5F3O2+ 1 166.0236 0.41 + 167.0312 C6H6F3O2+ 1 167.0314 -1.49 + 172.0129 C8H3F3O+ 1 172.0131 -0.99 + 173.0207 C8H4F3O+ 1 173.0209 -1.06 + 175.0366 C8H6F3O+ 1 175.0365 0.38 + 176.9981 C7H4F3S+ 2 176.998 0.35 + 177.0154 C7H4F3O2+ 2 177.0158 -1.96 + 178.0234 C7H5F3O2+ 1 178.0236 -1.07 + 179.0137 C7H6F3S+ 2 179.0137 0.12 + 189.0156 C8H4F3O2+ 2 189.0158 -1.16 + 192.9929 C7H4F3OS+ 3 192.9929 -0.39 + 195.0264 C7H6F3O3+ 2 195.0264 0.3 + 195.9796 C6H3F3O2S+ 3 195.98 -2.22 + 206.0187 C8H5F3O3+ 3 206.0185 0.74 + 219.9801 C8H3F3O2S+ 2 219.98 0.19 + 220.988 C8H4F3O2S+ 2 220.9879 0.69 + 250.9983 C9H6F3O3S+ 3 250.9984 -0.35 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 59.9664 137111.4 15 + 62.9899 702966.9 78 + 63.0231 121206.7 13 + 68.9796 111414.1 12 + 69.0336 471539.9 52 + 70.0214 200714.7 22 + 78.9848 113622.2 12 + 79.0178 138945.6 15 + 83.0291 174541.2 19 + 90.9992 138942.1 15 + 94.995 134806.4 15 + 97.0106 149981.1 16 + 101.0198 2097102.9 234 + 108.003 348781.8 39 + 109.0449 3403705.5 381 + 110.0165 443082.8 49 + 112.032 832321.2 93 + 113.0197 257549.4 28 + 114.0279 183111.1 20 + 115.0013 1314713.4 147 + 115.0352 143190.8 16 + 119.0104 143541.9 16 + 120.0182 1633282.4 182 + 121.0261 528803.4 59 + 125.0198 104139.8 11 + 127.0354 1576970.4 176 + 129.0147 1357341.5 152 + 132.0182 4422528 495 + 133.0259 1150765.4 128 + 139.0353 230412.3 25 + 141.0149 2188876.8 245 + 141.0257 212465.9 23 + 143.0301 383196.5 42 + 144.0181 346999.7 38 + 144.992 864930.4 96 + 145.0261 536610.2 60 + 147.0074 217388.6 24 + 149.021 2727168.5 305 + 156.9919 2241065.2 251 + 159.0416 1202872.5 134 + 160.0131 4037907.8 452 + 161.0209 3204422 358 + 162.0287 1297279.6 145 + 163.9902 2419161 270 + 164.998 3006555 336 + 166.0237 556487.5 62 + 167.0312 312130 34 + 172.0129 1771721.8 198 + 173.0207 507901.8 56 + 175.0366 511162.9 57 + 176.9981 1309812.4 146 + 177.0154 556147.1 62 + 178.0234 413445.8 46 + 179.0137 601301.9 67 + 189.0156 2779112.2 311 + 192.9929 1446173.6 161 + 195.0264 153720.4 17 + 195.9796 424471.2 47 + 206.0187 920300.9 103 + 219.9801 8918636 999 + 220.988 1411499.2 158 + 250.9983 3459428.5 387 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348806.txt b/Eawag/MSBNK-Eawag-EQ00348806.txt new file mode 100644 index 0000000000..765e66654a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348806.txt @@ -0,0 +1,199 @@ +ACCESSION: MSBNK-Eawag-EQ00348806 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-0dbd8175c9861726763f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.87 + 51.0229 C4H3+ 1 51.0229 0.22 + 57.0137 C3H2F+ 1 57.0135 3.14 + 59.9664 COS+ 1 59.9664 -0.84 + 62.97 CFS+ 1 62.9699 1.01 + 62.9899 CH3OS+ 1 62.9899 -0.09 + 63.0229 C5H3+ 1 63.0229 -0.42 + 68.9794 C3HS+ 1 68.9793 0.26 + 68.9946 CF3+ 1 68.9947 -1.53 + 69.0335 C4H5O+ 1 69.0335 0.3 + 70.0214 C4H3F+ 1 70.0213 0.45 + 75.0042 C3HF2+ 1 75.0041 1.64 + 75.023 C6H3+ 1 75.0229 1.55 + 78.9849 CH3O2S+ 1 78.9848 1.01 + 79.0178 C5H3O+ 1 79.0178 -0.08 + 83.0292 C5H4F+ 1 83.0292 0.98 + 90.9989 C3HF2O+ 1 90.999 -1.04 + 94.0213 C6H3F+ 1 94.0213 -0.01 + 94.995 C5H3S+ 1 94.995 0.36 + 95.0491 C6H7O+ 1 95.0491 -0.09 + 97.0108 C5H5S+ 1 97.0106 1.08 + 101.0198 C5H3F2+ 1 101.0197 0.22 + 108.0028 C6H4S+ 2 108.0028 -0.36 + 109.0449 C7H6F+ 1 109.0448 0.53 + 110.0163 C6H3FO+ 1 110.0162 0.31 + 112.0319 C6H5FO+ 1 112.0319 -0.01 + 113.0197 C6H3F2+ 1 113.0197 0.02 + 114.0276 C6H4F2+ 1 114.0276 0.6 + 115.0013 C5H4FS+ 1 115.0012 0.25 + 115.0356 C6H5F2+ 1 115.0354 1.84 + 118.0223 C5H4F2O+ 1 118.0225 -1.17 + 119.0105 C5H2F3+ 1 119.0103 1.48 + 119.0294 C8H4F+ 1 119.0292 2 + 120.0182 C5H3F3+ 1 120.0181 0.24 + 121.0259 C5H4F3+ 1 121.026 -0.16 + 125.0198 C7H3F2+ 1 125.0197 0.46 + 127.0354 C7H5F2+ 1 127.0354 0.26 + 128.0268 C6H5FO2+ 1 128.0268 0.19 + 129.0146 C6H3F2O+ 1 129.0146 -0.04 + 131.0305 C6H5F2O+ 1 131.0303 1.51 + 132.0182 C6H3F3+ 1 132.0181 0.45 + 133.026 C6H4F3+ 1 133.026 0.01 + 134.034 C6H5F3+ 1 134.0338 1.62 + 139.0013 C7H4FS+ 1 139.0012 0.23 + 139.0355 C8H5F2+ 1 139.0354 0.94 + 141.0147 C7H3F2O+ 1 141.0146 0.17 + 141.0259 C3H8FNO2S+ 2 141.0254 3.57 + 142.0226 C7H4F2O+ 1 142.0225 1.16 + 143.0106 C7H2F3+ 1 143.0103 1.79 + 143.0302 C7H5F2O+ 1 143.0303 -0.96 + 144.0182 C7H3F3+ 1 144.0181 0.53 + 144.992 C8HO3+ 2 144.992 0.06 + 145.0261 C7H4F3+ 1 145.026 0.86 + 147.0073 C6H5F2S+ 2 147.0075 -1.23 + 147.0352 C5H9NO2S+ 1 147.0349 2.46 + 148.0134 C6H3F3O+ 1 148.0131 2.42 + 149.021 C6H4F3O+ 1 149.0209 0.89 + 156.9918 C7H3F2S+ 2 156.9918 -0.28 + 159.0414 C8H6F3+ 1 159.0416 -1.43 + 160.013 C7H3F3O+ 1 160.0131 -0.02 + 161.0209 C7H4F3O+ 1 161.0209 0.29 + 162.0287 C7H5F3O+ 1 162.0287 0.02 + 163.9902 C6H3F3S+ 2 163.9902 -0.01 + 164.9981 C6H4F3S+ 2 164.998 0.2 + 166.0239 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166.0239 316210.9 47 + 172.0127 1479219.9 220 + 174.016 322878.9 48 + 175.036 146632.9 21 + 176.008 452616.7 67 + 176.998 451563.9 67 + 177.0157 256112.9 38 + 189.0155 750792.7 111 + 192.9933 482445.3 71 + 195.0268 431711.9 64 + 195.9799 743900.5 110 + 219.98 4124519.5 615 + 220.9876 263586.3 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348807.txt b/Eawag/MSBNK-Eawag-EQ00348807.txt new file mode 100644 index 0000000000..bd3bcdda30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348807.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Eawag-EQ00348807 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-005c-5900000000-76e3160525627d665611 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.8 + 51.0042 CHF2+ 1 51.0041 1.39 + 51.0229 C4H3+ 1 51.0229 0.44 + 53.0386 C4H5+ 1 53.0386 0.61 + 57.0135 C3H2F+ 1 57.0135 -0.14 + 59.9664 COS+ 1 59.9664 0.11 + 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C6H3FO+ 1 110.0162 -0.11 + 111.0241 C6H4FO+ 1 111.0241 0.56 + 112.012 C6H2F2+ 1 112.0119 0.79 + 112.0319 C6H5FO+ 1 112.0319 -0.08 + 113.0197 C6H3F2+ 1 113.0197 -0.12 + 113.0397 C6H6FO+ 1 113.0397 -0.03 + 113.9934 C5H3FS+ 1 113.9934 -0.27 + 114.0274 C6H4F2+ 1 114.0276 -1.34 + 115.0013 C5H4FS+ 1 115.0012 0.45 + 119.0104 C5H2F3+ 1 119.0103 0.39 + 120.0181 C5H3F3+ 1 120.0181 -0.33 + 121.0258 C5H4F3+ 1 121.026 -1.49 + 125.0198 C7H3F2+ 1 125.0197 0.52 + 127.0354 C7H5F2+ 1 127.0354 0.26 + 129.0151 C6H3F2O+ 1 129.0146 3.74 + 131.0305 C6H5F2O+ 1 131.0303 1.51 + 132.0181 C6H3F3+ 1 132.0181 -0.01 + 141.0147 C7H3F2O+ 1 141.0146 0.49 + 141.026 C3H8FNO2S+ 2 141.0254 3.89 + 142.0225 C7H4F2O+ 1 142.0225 0.3 + 143.0104 C7H2F3+ 1 143.0103 0.51 + 144.0182 C7H3F3+ 1 144.0181 0.43 + 144.9923 C8HO3+ 3 144.992 1.95 + 145.0259 C7H4F3+ 1 145.026 -0.19 + 149.0213 C6H4F3O+ 1 149.0209 3.04 + 156.9918 C7H3F2S+ 2 156.9918 0.02 + 160.0131 C7H3F3O+ 1 160.0131 0.17 + 161.0208 C7H4F3O+ 1 161.0209 -0.47 + 162.0286 C7H5F3O+ 1 162.0287 -0.54 + 163.9902 C6H3F3S+ 2 163.9902 -0.01 + 174.0157 C4H8F2O3S+ 3 174.0157 -0.09 + 176.0079 C7H3F3O2+ 1 176.008 -0.6 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 50.0151 435198.5 77 + 51.0042 356803.7 63 + 51.0229 823476.5 145 + 53.0386 219434 38 + 57.0135 767626.2 135 + 59.9664 234682.6 41 + 62.0152 257540.3 45 + 62.97 221790.3 39 + 62.9899 717538 126 + 63.0229 2804721.8 496 + 68.9793 1248727.6 221 + 68.9947 223152.7 39 + 70.0213 1543419.4 273 + 71.0292 193737.4 34 + 74.0151 465774.2 82 + 75.004 1092983.4 193 + 75.0229 5239104 927 + 77.0021 162643.8 28 + 77.0194 125952.1 22 + 77.0384 102273.1 18 + 79.0178 651721.6 115 + 81.0136 253333.7 44 + 82.0214 109047 19 + 83.0292 2460454.8 435 + 89.0386 330996.4 58 + 90.9991 136763.4 24 + 94.0214 1788127.8 316 + 94.995 3572301.5 632 + 95.0491 524116.6 92 + 96.0373 128195.6 22 + 97.0107 368673.2 65 + 98.0154 164936.4 29 + 99.0041 202751.3 35 + 99.0233 932124.9 164 + 101.0198 5390425 954 + 108.0028 452647.5 80 + 109.0449 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MSBNK-Eawag-EQ00348808 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-9400000000-c82331fae9a59bd4d5ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.95 + 51.0041 CHF2+ 1 51.0041 1.02 + 51.023 C4H3+ 1 51.0229 0.74 + 53.0385 C4H5+ 1 53.0386 -1.55 + 57.0135 C3H2F+ 1 57.0135 0.33 + 59.9664 COS+ 1 59.9664 0.05 + 61.0073 C5H+ 1 61.0073 0.73 + 62.0151 C5H2+ 1 62.0151 0.11 + 62.9899 CH3OS+ 1 62.9899 0.51 + 63.0229 C5H3+ 1 63.0229 0.25 + 65.0387 C5H5+ 1 65.0386 1.28 + 68.0057 C4HF+ 1 68.0057 0.3 + 68.9794 C3HS+ 1 68.9793 0.37 + 68.9947 CF3+ 1 68.9947 0.46 + 70.0213 C4H3F+ 1 70.0213 0.12 + 71.0291 C4H4F+ 1 71.0292 -0.44 + 74.0151 C6H2+ 1 74.0151 -0.2 + 75.0041 C3HF2+ 1 75.0041 0.31 + 75.0229 C6H3+ 1 75.0229 0.03 + 77.0386 C6H5+ 1 77.0386 0.39 + 78.0465 C6H6+ 1 78.0464 0.87 + 79.0178 C5H3O+ 1 79.0178 -0.37 + 81.0135 C5H2F+ 1 81.0135 0.27 + 81.9872 C4H2S+ 1 81.9872 0.11 + 83.0292 C5H4F+ 1 83.0292 0.06 + 87.0231 C7H3+ 1 87.0229 1.67 + 88.0119 C4H2F2+ 1 88.0119 0.28 + 89.0386 C7H5+ 1 89.0386 -0.1 + 92.9794 C5HS+ 1 92.9793 0.11 + 92.9951 C3F3+ 1 92.9947 4.2 + 93.0136 C6H2F+ 1 93.0135 1.42 + 94.0214 C6H3F+ 1 94.0213 0.64 + 94.995 C5H3S+ 1 94.995 -0.12 + 95.0492 C6H7O+ 1 95.0491 0.95 + 98.0152 C8H2+ 1 98.0151 0.95 + 99.0041 C5HF2+ 1 99.0041 0.67 + 99.0232 C8H3+ 1 99.0229 3.14 + 101.0198 C5H3F2+ 1 101.0197 0.3 + 108.003 F3H3O3+ 2 108.0029 1.51 + 109.0449 C7H6F+ 1 109.0448 0.74 + 112.012 C6H2F2+ 1 112.0119 1.13 + 112.032 C6H5FO+ 1 112.0319 0.74 + 112.9856 C5H2FS+ 1 112.9856 0.63 + 113.02 C6H3F2+ 1 113.0197 1.98 + 113.0396 C6H6FO+ 1 113.0397 -1.38 + 113.9935 C5H3FS+ 1 113.9934 0.54 + 115.0014 C5H4FS+ 1 115.0012 1.24 + 119.0102 C5H2F3+ 1 119.0103 -0.76 + 120.0182 C5H3F3+ 1 120.0181 0.18 + 123.0043 C7HF2+ 1 123.0041 1.77 + 123.0356 FH10NO3S+ 1 123.036 -3.42 + 125.0198 C7H3F2+ 1 125.0197 0.58 + 127.0355 C7H5F2+ 1 127.0354 1.28 + 131.0299 C6H5F2O+ 1 131.0303 -2.8 + 132.0181 C6H3F3+ 1 132.0181 -0.01 + 141.015 C7H3F2O+ 1 141.0146 2.22 + 141.0261 C3H8FNO2S+ 2 141.0254 4.76 + 143.0104 C7H2F3+ 1 143.0103 0.51 + 144.0183 C7H3F3+ 1 144.0181 1.17 + 145.0258 C7H4F3+ 1 145.026 -1.03 + 156.9918 C7H3F2S+ 2 156.9918 0.21 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 50.0151 1137040.1 127 + 51.0041 669197.4 75 + 51.023 1103194.9 123 + 53.0385 177166.2 19 + 57.0135 1359999.6 152 + 59.9664 284681.6 31 + 61.0073 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17 + 125.0198 5138853 576 + 127.0355 390435.4 43 + 131.0299 107909.6 12 + 132.0181 1002228.3 112 + 141.015 152130 17 + 141.0261 302670.8 33 + 143.0104 4585532.5 514 + 144.0183 273037.6 30 + 145.0258 411560.1 46 + 156.9918 275136.5 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348809.txt b/Eawag/MSBNK-Eawag-EQ00348809.txt new file mode 100644 index 0000000000..ec326a0038 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348809.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ00348809 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min +MS$FOCUSED_ION: BASE_PEAK 360.0514 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-9579759637d2d694334a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.95 + 51.0041 CHF2+ 1 51.0041 0.94 + 51.023 C4H3+ 1 51.0229 0.59 + 53.0021 C3HO+ 1 53.0022 -0.97 + 53.0386 C4H5+ 1 53.0386 -0.4 + 57.0136 C3H2F+ 1 57.0135 0.94 + 61.0072 C5H+ 1 61.0073 -0.52 + 62.0151 C5H2+ 1 62.0151 0.11 + 63.0229 C5H3+ 1 63.0229 0.19 + 65.0386 C5H5+ 1 65.0386 0.46 + 68.0057 C4HF+ 1 68.0057 0.52 + 68.9794 C3HS+ 1 68.9793 0.26 + 68.9947 CF3+ 1 68.9947 0.02 + 70.0214 C4H3F+ 1 70.0213 0.56 + 74.0151 C6H2+ 1 74.0151 0 + 75.0041 C3HF2+ 1 75.0041 0.01 + 75.0229 C6H3+ 1 75.0229 -0.08 + 81.0136 C5H2F+ 1 81.0135 0.74 + 82.0213 C5H3F+ 1 82.0213 0.11 + 83.0292 C5H4F+ 1 83.0292 0.52 + 87.0229 C7H3+ 1 87.0229 -0.34 + 88.0118 C4H2F2+ 1 88.0119 -1.45 + 89.0387 C7H5+ 1 89.0386 0.84 + 92.9794 C5HS+ 1 92.9793 0.77 + 92.9946 C3F3+ 1 92.9947 -0.48 + 93.0134 C6H2F+ 1 93.0135 -0.71 + 94.0214 C6H3F+ 1 94.0213 0.48 + 94.995 C5H3S+ 1 94.995 0.28 + 95.0493 C6H7O+ 1 95.0491 1.35 + 98.0151 C8H2+ 1 98.0151 0.48 + 99.0042 C5HF2+ 1 99.0041 0.9 + 99.0232 C8H3+ 1 99.0229 3.07 + 101.0197 C5H3F2+ 1 101.0197 -0.15 + 112.9858 C5H2FS+ 1 112.9856 2.05 + 113.0199 C6H3F2+ 1 113.0197 1.5 + 119.0106 C5H2F3+ 1 119.0103 2.12 + 123.0038 C7HF2+ 1 123.0041 -2.02 + 125.0198 C7H3F2+ 1 125.0197 0.58 + 132.0184 C6H3F3+ 1 132.0181 2.07 + 143.0104 C7H2F3+ 1 143.0103 0.62 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 50.0151 1649745 206 + 51.0041 678797.6 85 + 51.023 1209801.6 151 + 53.0021 294698.3 36 + 53.0386 165038 20 + 57.0136 1460259.8 183 + 61.0072 356941.2 44 + 62.0151 1068957.6 134 + 63.0229 3061538.5 383 + 65.0386 135482.9 16 + 68.0057 1007273.2 126 + 68.9794 1406956.4 176 + 68.9947 837517.9 104 + 70.0214 720274.5 90 + 74.0151 4017449.5 503 + 75.0041 2572335.2 322 + 75.0229 7968433 999 + 81.0136 681172.8 85 + 82.0213 122002.9 15 + 83.0292 645897.8 80 + 87.0229 301821.3 37 + 88.0118 95067.9 11 + 89.0387 217697.9 27 + 92.9794 161186.4 20 + 92.9946 256670.2 32 + 93.0134 488748 61 + 94.0214 1511443.6 189 + 94.995 526338.1 65 + 95.0493 227846.4 28 + 98.0151 393240.8 49 + 99.0042 925600.2 116 + 99.0232 166100.8 20 + 101.0197 544935.9 68 + 112.9858 193200.9 24 + 113.0199 89252.3 11 + 119.0106 127206.4 15 + 123.0038 375977.4 47 + 125.0198 2004948.2 251 + 132.0184 149233.1 18 + 143.0104 1698941.2 212 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348851.txt b/Eawag/MSBNK-Eawag-EQ00348851.txt new file mode 100644 index 0000000000..3387c0af91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348851.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348851 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-40a2891a885d3bb76204 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.73 + 78.9859 CH3O2S- 1 78.9859 0.11 + 278.0432 C14H7F3NO2- 1 278.0434 -0.71 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 63.9624 98703.4 68 + 78.9859 1446162.1 999 + 278.0432 49474.5 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348852.txt b/Eawag/MSBNK-Eawag-EQ00348852.txt new file mode 100644 index 0000000000..273cf19e70 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348852.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348852 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-97ec4fc59fe8a37357e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.43 + 78.9859 CH3O2S- 1 78.9859 0.11 + 108.0455 C6H6NO- 1 108.0455 0.49 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 63.9624 374510.9 187 + 78.9859 1994475.6 999 + 108.0455 27568.1 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348853.txt b/Eawag/MSBNK-Eawag-EQ00348853.txt new file mode 100644 index 0000000000..a9345edac3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348853.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348853 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-4630d596ed34e6da6201 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.37 + 78.9859 CH3O2S- 1 78.9859 0.11 + 108.0455 C6H6NO- 1 108.0455 0.14 + 159.0427 C8H6F3- 1 159.0427 0.1 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9624 594919.5 454 + 78.9859 1307515 999 + 108.0455 77025 58 + 159.0427 13857 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348854.txt b/Eawag/MSBNK-Eawag-EQ00348854.txt new file mode 100644 index 0000000000..2c20691690 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348854.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348854 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-9000000000-47d41496f3cc406deeca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.37 + 65.9986 C3NO- 1 65.9985 0.75 + 78.9859 CH3O2S- 1 78.9859 0.21 + 108.0457 C6H6NO- 1 108.0455 1.83 + 159.043 C8H6F3- 1 159.0427 1.54 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.9624 902721.7 999 + 65.9986 18182.7 20 + 78.9859 817464.6 904 + 108.0457 63483 70 + 159.043 25207 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348855.txt b/Eawag/MSBNK-Eawag-EQ00348855.txt new file mode 100644 index 0000000000..32b6730c44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348855.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348855 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-34c4a57dd7b8fa7b16c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.37 + 65.9985 C3NO- 1 65.9985 -0.41 + 78.9859 CH3O2S- 1 78.9859 0.11 + 108.0456 C6H6NO- 1 108.0455 0.84 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9624 1179269.2 999 + 65.9985 28520 24 + 78.9859 440588.8 373 + 108.0456 44668.5 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348856.txt b/Eawag/MSBNK-Eawag-EQ00348856.txt new file mode 100644 index 0000000000..1a765a306c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348856.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348856 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-d158d65e1c1f8d2c4863 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.67 + 65.9985 C3NO- 1 65.9985 0.05 + 78.9859 CH3O2S- 1 78.9859 0.01 + 108.0457 C6H6NO- 1 108.0455 2.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9624 1203748.1 999 + 65.9985 28891.2 23 + 78.9859 205872.2 170 + 108.0457 15909.7 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348857.txt b/Eawag/MSBNK-Eawag-EQ00348857.txt new file mode 100644 index 0000000000..cf9abd94bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348857.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348857 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-6f67632da664f9eb5063 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.67 + 65.9985 C3NO- 1 65.9985 -0.06 + 78.9859 CH3O2S- 1 78.9859 -0.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 63.9624 1043870.9 999 + 65.9985 24207 23 + 78.9859 37329.5 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348858.txt b/Eawag/MSBNK-Eawag-EQ00348858.txt new file mode 100644 index 0000000000..6f89eb1bbc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348858.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348858 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-a3d3db59bc614af51f7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 63.9624 790857.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348859.txt b/Eawag/MSBNK-Eawag-EQ00348859.txt new file mode 100644 index 0000000000..aac5816712 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348859.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348859 +RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3488 +CH$NAME: Isoxaflutole +CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12F3NO4S +CH$EXACT_MASS: 359.0439135 +CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 +CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +CH$LINK: CAS 141112-29-0 +CH$LINK: CHEBI 141213 +CH$LINK: PUBCHEM CID:84098 +CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75869 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.728 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-c10530b9847621addb69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.73 + 65.9984 C3NO- 1 65.9985 -1.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 63.9624 547106.9 999 + 65.9984 18072.5 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348901.txt b/Eawag/MSBNK-Eawag-EQ00348901.txt new file mode 100644 index 0000000000..306f37e8ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348901 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-233ce16bac8b5342222e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0343 C4H5N2O2+ 1 113.0346 -2.67 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.0343 131134624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348902.txt b/Eawag/MSBNK-Eawag-EQ00348902.txt new file mode 100644 index 0000000000..57ad2291ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348902.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348902 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-f98fe2ba1b3990f34d73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0342 C4H5N2O2+ 1 113.0346 -2.73 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.0342 137710880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348903.txt b/Eawag/MSBNK-Eawag-EQ00348903.txt new file mode 100644 index 0000000000..1dfd17c812 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348903.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348903 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-f98fe2ba1b3990f34d73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0342 C4H5N2O2+ 1 113.0346 -2.8 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.0342 129125296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348904.txt b/Eawag/MSBNK-Eawag-EQ00348904.txt new file mode 100644 index 0000000000..7d37aa347c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348904.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348904 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-54e7e9632ee46727ccc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.029 C3H3N2+ 1 67.0291 -1.41 + 85.0395 C3H5N2O+ 1 85.0396 -1.53 + 113.0343 C4H5N2O2+ 1 113.0346 -2.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 67.029 1962296.5 18 + 85.0395 3526457.2 33 + 113.0343 105260608 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348905.txt b/Eawag/MSBNK-Eawag-EQ00348905.txt new file mode 100644 index 0000000000..6478468a78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348905.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00348905 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-2900000000-9f83d7464c9a790d5662 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0021 C3HO+ 1 53.0022 -1.76 + 55.0177 C3H3O+ 1 55.0178 -1.74 + 57.0446 C2H5N2+ 1 57.0447 -1.5 + 67.029 C3H3N2+ 1 67.0291 -1.76 + 68.013 C3H2NO+ 1 68.0131 -1.84 + 84.0204 C4H4O2+ 1 84.0206 -2.72 + 85.0395 C3H5N2O+ 1 85.0396 -1.8 + 95.0239 C4H3N2O+ 1 95.024 -1.3 + 113.0343 C4H5N2O2+ 1 113.0346 -2.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0021 2103358.8 30 + 55.0177 1172056.5 16 + 57.0446 1815027 26 + 67.029 5572790 80 + 68.013 1568105.2 22 + 84.0204 1568942 22 + 85.0395 5639674 81 + 95.0239 1536823.2 22 + 113.0343 68986328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348906.txt b/Eawag/MSBNK-Eawag-EQ00348906.txt new file mode 100644 index 0000000000..51fb96796c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348906.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00348906 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-7900000000-0c4111c80e6aba23a533 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0182 C2H2N+ 1 40.0182 -0.59 + 42.0337 C2H4N+ 1 42.0338 -2.8 + 53.0021 C3HO+ 1 53.0022 -1.26 + 55.0178 C3H3O+ 1 55.0178 -1.33 + 57.0446 C2H5N2+ 1 57.0447 -1.5 + 67.029 C3H3N2+ 1 67.0291 -1.53 + 68.013 C3H2NO+ 1 68.0131 -1.51 + 69.0082 C2HN2O+ 1 69.0083 -1.53 + 82.0048 C4H2O2+ 1 82.0049 -1.93 + 84.0205 C4H4O2+ 1 84.0206 -1.18 + 85.0395 C3H5N2O+ 1 85.0396 -1.35 + 95.0239 C4H3N2O+ 1 95.024 -1.3 + 113.0343 C4H5N2O2+ 1 113.0346 -1.99 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 40.0182 1168384.9 29 + 42.0337 546617.8 13 + 53.0021 4281500 109 + 55.0178 1929335.1 49 + 57.0446 3063801 78 + 67.029 8802328 225 + 68.013 2117698.8 54 + 69.0082 920690.1 23 + 82.0048 603818.5 15 + 84.0205 1702762.2 43 + 85.0395 5870759 150 + 95.0239 1761338.4 45 + 113.0343 39006432 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348907.txt b/Eawag/MSBNK-Eawag-EQ00348907.txt new file mode 100644 index 0000000000..43b65dfde5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348907.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00348907 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-9200000000-9dc69cc5a9a84dfda914 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0181 C2H2N+ 1 40.0182 -1.64 + 42.0337 C2H4N+ 1 42.0338 -3.08 + 53.0021 C3HO+ 1 53.0022 -1.26 + 54.01 C3H2O+ 1 54.01 -1.19 + 55.0178 C3H3O+ 1 55.0178 -1.05 + 57.0447 C2H5N2+ 1 57.0447 -1.24 + 59.0239 CH3N2O+ 1 59.024 -1.58 + 67.029 C3H3N2+ 1 67.0291 -1.64 + 68.013 C3H2NO+ 1 68.0131 -1.73 + 69.0083 C2HN2O+ 1 69.0083 -0.64 + 82.0048 C4H2O2+ 1 82.0049 -1.84 + 84.0204 C4H4O2+ 1 84.0206 -2.18 + 85.0395 C3H5N2O+ 1 85.0396 -1.44 + 95.0239 C4H3N2O+ 1 95.024 -0.74 + 113.0343 C4H5N2O2+ 1 113.0346 -1.86 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 40.0181 3229944.8 384 + 42.0337 642566.7 76 + 53.0021 4907228.5 584 + 54.01 982946.2 116 + 55.0178 3025516.8 360 + 57.0447 2437612.2 290 + 59.0239 516851.8 61 + 67.029 8393155 999 + 68.013 2033859.9 242 + 69.0083 1162384.1 138 + 82.0048 698801.1 83 + 84.0204 1032640.7 122 + 85.0395 3091721 367 + 95.0239 630363.7 75 + 113.0343 7851252 934 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348908.txt b/Eawag/MSBNK-Eawag-EQ00348908.txt new file mode 100644 index 0000000000..d67268624e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348908.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00348908 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.136 min +MS$FOCUSED_ION: BASE_PEAK 113.0342 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.0346 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-1003-9000000000-efdc44292bd6a46e8f8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0181 C2H2N+ 1 40.0182 -1.45 + 42.0338 C2H4N+ 1 42.0338 -0.53 + 43.029 CH3N2+ 1 43.0291 -0.75 + 53.0021 C3HO+ 1 53.0022 -0.83 + 53.0134 C2HN2+ 1 53.0134 -0.52 + 54.0099 C3H2O+ 1 54.01 -1.47 + 55.0178 C3H3O+ 1 55.0178 -0.63 + 57.0447 C2H5N2+ 1 57.0447 -1.3 + 59.0241 CH3N2O+ 1 59.024 2.68 + 67.029 C3H3N2+ 1 67.0291 -1.3 + 68.013 C3H2NO+ 1 68.0131 -1.28 + 69.0082 C2HN2O+ 1 69.0083 -2.63 + 84.0205 C4H4O2+ 1 84.0206 -0.72 + 85.0396 C3H5N2O+ 1 85.0396 -0.9 + 113.0344 C4H5N2O2+ 1 113.0346 -1.05 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 40.0181 3729921.8 830 + 42.0338 475834.2 105 + 43.029 407671.8 90 + 53.0021 4484965.5 999 + 53.0134 306297.7 68 + 54.0099 1386728.6 308 + 55.0178 3011348.5 670 + 57.0447 1172857 261 + 59.0241 236714.3 52 + 67.029 3346194.2 745 + 68.013 1236953.6 275 + 69.0082 712586.7 158 + 84.0205 317538.3 70 + 85.0396 1078721.5 240 + 113.0344 1172264.8 261 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348951.txt b/Eawag/MSBNK-Eawag-EQ00348951.txt new file mode 100644 index 0000000000..6d3a7828a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348951.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00348951 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-576dacd739cf67abfc03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.02 C4H3N2O2- 1 111.02 0.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 111.02 48927052 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348952.txt b/Eawag/MSBNK-Eawag-EQ00348952.txt new file mode 100644 index 0000000000..28436fc5f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348952.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348952 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-d04c3c64f6ff8d028337 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.1 + 83.0138 C4H3O2- 1 83.0139 -0.34 + 111.02 C4H3N2O2- 1 111.02 0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0189 527811.4 11 + 83.0138 889907 18 + 111.02 46869632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348953.txt b/Eawag/MSBNK-Eawag-EQ00348953.txt new file mode 100644 index 0000000000..4817c38a9f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348953.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348953 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-9f3e22372cd2f0c27df0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.03 + 82.006 C4H2O2- 1 82.006 -0.56 + 83.0138 C4H3O2- 1 83.0139 -0.52 + 111.02 C4H3N2O2- 1 111.02 0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0189 1269748.9 45 + 82.006 587674.5 21 + 83.0138 1706415.1 61 + 111.02 27813354 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348954.txt b/Eawag/MSBNK-Eawag-EQ00348954.txt new file mode 100644 index 0000000000..482a6c30a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348954.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348954 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-3900000000-cc34df8924111e5740b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0032 C3HO- 1 53.0033 -2.3 + 55.0189 C3H3O- 1 55.0189 -0.45 + 82.006 C4H2O2- 1 82.006 -0.47 + 83.0138 C4H3O2- 1 83.0139 -0.71 + 111.02 C4H3N2O2- 1 111.02 0.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 53.0032 284151 14 + 55.0189 2541936.8 125 + 82.006 1510662.5 74 + 83.0138 2492106 123 + 111.02 20221744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348955.txt b/Eawag/MSBNK-Eawag-EQ00348955.txt new file mode 100644 index 0000000000..b00265e2d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348955.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00348955 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-7900000000-f89c8e59734ddcced120 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 -0.44 + 41.9985 CNO- 1 41.9985 0.04 + 53.0033 C3HO- 1 53.0033 0.72 + 55.019 C3H3O- 1 55.0189 0.25 + 82.006 C4H2O2- 1 82.006 -0.28 + 83.0139 C4H3O2- 1 83.0139 0.03 + 111.0201 C4H3N2O2- 1 111.02 0.49 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.0033 121686.3 13 + 41.9985 142522.1 15 + 53.0033 356421.3 39 + 55.019 2443177.2 269 + 82.006 2528185 278 + 83.0139 1839528.8 202 + 111.0201 9063312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348956.txt b/Eawag/MSBNK-Eawag-EQ00348956.txt new file mode 100644 index 0000000000..917b48237e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348956.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00348956 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01q9-9400000000-32f0004086e9688dc1dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 -0.07 + 41.0145 CHN2- 1 41.0145 0.51 + 41.9985 CNO- 1 41.9985 -0.69 + 53.0033 C3HO- 1 53.0033 -0.21 + 55.0189 C3H3O- 1 55.0189 0.18 + 82.006 C4H2O2- 1 82.006 -0.47 + 83.0138 C4H3O2- 1 83.0139 -0.16 + 111.02 C4H3N2O2- 1 111.02 -0.06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0033 178270.3 55 + 41.0145 144468 45 + 41.9985 295338.2 92 + 53.0033 495950 155 + 55.0189 1743438.4 545 + 82.006 2592120 811 + 83.0138 962832.9 301 + 111.02 3192135.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348957.txt b/Eawag/MSBNK-Eawag-EQ00348957.txt new file mode 100644 index 0000000000..f69c9decd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348957.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00348957 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001l-9000000000-f38aeaed46fe3cac02e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 0.39 + 41.0033 C2HO- 1 41.0033 -0.63 + 41.0145 CHN2- 1 41.0145 -0.42 + 41.9986 CNO- 1 41.9985 0.67 + 53.0033 C3HO- 1 53.0033 0.01 + 55.019 C3H3O- 1 55.0189 0.25 + 82.006 C4H2O2- 1 82.006 -0.47 + 83.0138 C4H3O2- 1 83.0139 -0.62 + 111.02 C4H3N2O2- 1 111.02 0.01 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 40.0067 52125.2 31 + 41.0033 294242.4 175 + 41.0145 335842.9 200 + 41.9986 705836.1 421 + 53.0033 686042.9 409 + 55.019 692174 413 + 82.006 1673320 999 + 83.0138 173395.9 103 + 111.02 387055.7 231 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348958.txt b/Eawag/MSBNK-Eawag-EQ00348958.txt new file mode 100644 index 0000000000..61e2cbe562 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348958.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00348958 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-d08059382637aae5f3ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 1.05 + 41.0033 C2HO- 1 41.0033 0.58 + 41.0145 CHN2- 1 41.0145 -0.42 + 41.9985 CNO- 1 41.9985 -0.33 + 53.0033 C3HO- 1 53.0033 0.15 + 54.0112 C3H2O- 1 54.0111 1.36 + 55.019 C3H3O- 1 55.0189 1.29 + 82.006 C4H2O2- 1 82.006 -0.37 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 40.0067 68297.5 62 + 41.0033 355125.2 325 + 41.0145 327538.8 300 + 41.9985 1089887.2 999 + 53.0033 670865.1 614 + 54.0112 61676.6 56 + 55.019 210582.1 193 + 82.006 718142.1 658 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348959.txt b/Eawag/MSBNK-Eawag-EQ00348959.txt new file mode 100644 index 0000000000..29b5867d37 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348959.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00348959 +RECORD_TITLE: Maleic hydrazide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3489 +CH$NAME: Maleic hydrazide +CH$NAME: 1,2-dihydropyridazine-3,6-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.0272774 +CH$SMILES: C1=CC(=O)NNC1=O +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) +CH$LINK: CAS 123-33-1 +CH$LINK: CHEBI 81771 +CH$LINK: KEGG C18474 +CH$LINK: PUBCHEM CID:21954 +CH$LINK: INCHIKEY BGRDGMRNKXEXQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20632 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.147 min +MS$FOCUSED_ION: BASE_PEAK 111.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.02 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-7e3ad282bdfd38713337 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.02 + 41.9985 CNO- 1 41.9985 -0.33 + 53.0033 C3HO- 1 53.0033 0.15 + 55.0189 C3H3O- 1 55.0189 0.11 + 65.9985 C3NO- 1 65.9985 0.12 + 82.0061 C4H2O2- 1 82.006 0.37 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0033 261086 184 + 41.9985 1411233.9 999 + 53.0033 577336.7 408 + 55.0189 56567.7 40 + 65.9985 68236.1 48 + 82.0061 220163.2 155 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349001.txt b/Eawag/MSBNK-Eawag-EQ00349001.txt new file mode 100644 index 0000000000..1f95604e58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349001.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00349001 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0910000000-00ad57c20c8f6a745ce1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0871 C6H10N3+ 2 124.0869 1.72 + 150.0662 C7H8N3O+ 2 150.0662 0.34 + 284.0227 C11H10NO6S+ 2 284.0223 1.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 124.0871 3173830.2 38 + 150.0662 82755712 999 + 284.0227 14673419 177 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349002.txt b/Eawag/MSBNK-Eawag-EQ00349002.txt new file mode 100644 index 0000000000..0643df2e47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349002.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00349002 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0910000000-95c3f3e894314321f484 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 1.02 + 124.087 C6H10N3+ 2 124.0869 0.61 + 150.0663 C7H8N3O+ 2 150.0662 0.64 + 184.9905 C7H5O4S+ 1 184.9903 1.05 + 209.9857 C8H4NO4S+ 1 209.9856 0.49 + 284.0226 C11H10NO6S+ 2 284.0223 1.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0335 5221019.5 32 + 124.087 10794258 68 + 150.0663 158194928 999 + 184.9905 6435691.5 40 + 209.9857 19723252 124 + 284.0226 17414218 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349003.txt b/Eawag/MSBNK-Eawag-EQ00349003.txt new file mode 100644 index 0000000000..123e7ee0e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349003.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00349003 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0910000000-6a38e23efbb3aa0cb289 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0336 C3H5O+ 1 57.0335 1.22 + 121.0287 C7H5O2+ 1 121.0284 2.37 + 124.087 C6H10N3+ 2 124.0869 0.92 + 150.0662 C7H8N3O+ 2 150.0662 0.34 + 184.9903 C7H5O4S+ 1 184.9903 0.14 + 209.9857 C8H4NO4S+ 1 209.9856 0.63 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0336 7580463.5 50 + 121.0287 3459132 22 + 124.087 13703467 90 + 150.0662 150526192 999 + 184.9903 10989118 72 + 209.9857 21886204 145 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349004.txt b/Eawag/MSBNK-Eawag-EQ00349004.txt new file mode 100644 index 0000000000..d6937dfbcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349004.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00349004 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-2f1b66388cba14bc9b18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 0.62 + 66.0339 C4H4N+ 1 66.0338 0.69 + 90.0339 C6H4N+ 1 90.0338 0.29 + 107.0605 C6H7N2+ 1 107.0604 1.14 + 120.0205 C7H4O2+ 1 120.0206 -0.77 + 120.0442 C7H6NO+ 1 120.0444 -1.32 + 121.0286 C7H5O2+ 1 121.0284 2 + 124.087 C6H10N3+ 1 124.0869 0.55 + 125.071 C6H9N2O+ 1 125.0709 0.52 + 130.0399 C7H4N3+ 1 130.04 -0.94 + 146.0237 C8H4NO2+ 3 146.0237 0.53 + 150.0662 C7H8N3O+ 2 150.0662 0.24 + 184.9905 C7H5O4S+ 1 184.9903 1.3 + 209.9857 C8H4NO4S+ 1 209.9856 0.85 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0335 6361084 60 + 66.0339 1127248.2 10 + 90.0339 5592520 52 + 107.0605 6203026 58 + 120.0205 2245460.5 21 + 120.0442 1556008.4 14 + 121.0286 8752608 82 + 124.087 12967160 122 + 125.071 24322292 229 + 130.0399 1280155.1 12 + 146.0237 7756356 73 + 150.0662 105769016 999 + 184.9905 3535932 33 + 209.9857 6537802.5 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349005.txt b/Eawag/MSBNK-Eawag-EQ00349005.txt new file mode 100644 index 0000000000..11120384d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349005.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00349005 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-2900000000-5b6792fa58213d745ee6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0336 C3H5O+ 1 57.0335 1.29 + 65.0386 C5H5+ 1 65.0386 0.28 + 66.0339 C4H4N+ 1 66.0338 1.27 + 67.0291 C3H3N2+ 1 67.0291 1.09 + 80.0497 C5H6N+ 1 80.0495 2.93 + 82.0651 C5H8N+ 1 82.0651 -0.52 + 90.0339 C6H4N+ 1 90.0338 0.88 + 92.0493 C6H6N+ 1 92.0495 -1.7 + 93.0337 C6H5O+ 1 93.0335 1.82 + 107.0604 C6H7N2+ 1 107.0604 0.42 + 120.0205 C7H4O2+ 1 120.0206 -0.45 + 120.0442 C7H6NO+ 1 120.0444 -1.39 + 121.0285 C7H5O2+ 1 121.0284 0.61 + 121.0398 C6H5N2O+ 2 121.0396 1.28 + 124.0871 C6H10N3+ 2 124.0869 1.1 + 125.071 C6H9N2O+ 2 125.0709 0.76 + 130.0404 C7H4N3+ 2 130.04 3.29 + 146.0237 C8H4NO2+ 3 146.0237 0.42 + 150.0663 C7H8N3O+ 2 150.0662 0.64 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.0336 4721013.5 82 + 65.0386 4150407 72 + 66.0339 5300149.5 92 + 67.0291 4957845 86 + 80.0497 1902575.9 33 + 82.0651 1349233.6 23 + 90.0339 12406311 216 + 92.0493 956656.1 16 + 93.0337 923203.8 16 + 107.0604 15795323 275 + 120.0205 1410400.1 24 + 120.0442 1507749.4 26 + 121.0285 7282702 126 + 121.0398 2112828.2 36 + 124.0871 11518561 200 + 125.071 50759916 884 + 130.0404 1537474.6 26 + 146.0237 3371027.8 58 + 150.0663 57335636 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349006.txt b/Eawag/MSBNK-Eawag-EQ00349006.txt new file mode 100644 index 0000000000..72a395ac3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349006.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00349006 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00or-6900000000-5ca33d0a8b06932547b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0336 C3H5O+ 1 57.0335 1.69 + 65.0386 C5H5+ 1 65.0386 0.63 + 66.0339 C4H4N+ 1 66.0338 1.38 + 67.0292 C3H3N2+ 1 67.0291 1.55 + 80.0496 C5H6N+ 1 80.0495 1.02 + 82.0654 C5H8N+ 1 82.0651 2.74 + 90.034 C6H4N+ 1 90.0338 1.39 + 92.0258 C6H4O+ 1 92.0257 1.43 + 92.0495 C6H6N+ 1 92.0495 0.29 + 93.0337 C6H5O+ 1 93.0335 2.23 + 102.0339 C7H4N+ 1 102.0338 0.74 + 107.0605 C6H7N2+ 1 107.0604 1.28 + 120.0446 C7H6NO+ 2 120.0444 1.73 + 121.0285 C7H5O2+ 1 121.0284 0.86 + 121.0398 C6H5N2O+ 2 121.0396 1.03 + 124.0871 C6H10N3+ 2 124.0869 1.04 + 125.0711 C6H9N2O+ 2 125.0709 1.25 + 150.0664 C7H8N3O+ 2 150.0662 1.15 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.0336 3424237.8 72 + 65.0386 7996691.5 168 + 66.0339 13546223 286 + 67.0292 17776068 375 + 80.0496 3970790.8 83 + 82.0654 2437444.5 51 + 90.034 16368593 345 + 92.0258 1069608.5 22 + 92.0495 1315120.5 27 + 93.0337 934891.5 19 + 102.0339 508613.2 10 + 107.0605 21208976 448 + 120.0446 1120731.8 23 + 121.0285 2963628.5 62 + 121.0398 1658303.9 35 + 124.0871 7853483.5 165 + 125.0711 47290912 999 + 150.0664 18941312 400 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349007.txt b/Eawag/MSBNK-Eawag-EQ00349007.txt new file mode 100644 index 0000000000..1c06bb8b5b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349007.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00349007 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9200000000-f6f9c8bc60dd86a2985c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.53 + 57.0335 C3H5O+ 1 57.0335 0.29 + 63.023 C5H3+ 1 63.0229 1.03 + 65.0386 C5H5+ 1 65.0386 0.4 + 66.0339 C4H4N+ 1 66.0338 1.04 + 67.0291 C3H3N2+ 1 67.0291 0.52 + 80.0496 C5H6N+ 1 80.0495 1.12 + 82.0652 C5H8N+ 1 82.0651 0.6 + 90.0339 C6H4N+ 1 90.0338 0.37 + 107.0605 C6H7N2+ 1 107.0604 0.78 + 124.087 C6H10N3+ 1 124.0869 0.24 + 125.071 C6H9N2O+ 1 125.0709 0.46 + 130.0402 C7H4N3+ 2 130.04 2.11 + 150.0663 C7H8N3O+ 2 150.0662 0.95 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.0387 3604866.2 61 + 57.0335 838140.1 14 + 63.023 1812293.6 31 + 65.0386 11043448 189 + 66.0339 16458071 282 + 67.0291 58214988 999 + 80.0496 6655981 114 + 82.0652 2278688.2 39 + 90.0339 12353263 211 + 107.0605 10356999 177 + 124.087 1425734.6 24 + 125.071 12809227 219 + 130.0402 730543.4 12 + 150.0663 797579.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349008.txt b/Eawag/MSBNK-Eawag-EQ00349008.txt new file mode 100644 index 0000000000..96c82e9797 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349008.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00349008 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-72dc165ef94410929908 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.96 + 63.023 C5H3+ 1 63.0229 1.4 + 64.0183 C4H2N+ 1 64.0182 1.73 + 65.0386 C5H5+ 1 65.0386 0.98 + 66.0339 C4H4N+ 1 66.0338 1.27 + 67.0291 C3H3N2+ 1 67.0291 0.98 + 75.023 C6H3+ 1 75.0229 1.51 + 90.0339 C6H4N+ 1 90.0338 1.13 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0386 5177063.5 83 + 63.023 3555535 57 + 64.0183 2428280.8 39 + 65.0386 5428994.5 87 + 66.0339 7452801 120 + 67.0291 61733784 999 + 75.023 857769.2 13 + 90.0339 4762325.5 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349009.txt b/Eawag/MSBNK-Eawag-EQ00349009.txt new file mode 100644 index 0000000000..3528b53bb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349009.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00349009 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.484 min +MS$FOCUSED_ION: BASE_PEAK 407.1023 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-a2bbdde299074ba1e8b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.03 + 63.023 C5H3+ 1 63.0229 1.34 + 64.0182 C4H2N+ 1 64.0182 0.3 + 67.0291 C3H3N2+ 1 67.0291 0.75 + 75.0229 C6H3+ 1 75.0229 -0.12 + 90.0338 C6H4N+ 1 90.0338 -0.39 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0386 3304944 61 + 63.023 2972810.5 55 + 64.0182 3835411.2 71 + 67.0291 53841620 999 + 75.0229 1004536.8 18 + 90.0338 1899778.5 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349051.txt b/Eawag/MSBNK-Eawag-EQ00349051.txt new file mode 100644 index 0000000000..b35bc3f03b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349051.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00349051 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-434 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.473 min +MS$FOCUSED_ION: BASE_PEAK 405.0876 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-5b90754a20fc71a363f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0726 C6H8N3- 2 122.0724 1.83 + 181.992 C7H4NO3S- 1 181.9917 1.57 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 122.0726 2361697.5 48 + 181.992 48604676 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349052.txt b/Eawag/MSBNK-Eawag-EQ00349052.txt new file mode 100644 index 0000000000..4f4e3c1348 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349052.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00349052 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-434 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.473 min +MS$FOCUSED_ION: BASE_PEAK 405.0876 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-0900000000-668bf0578aace1fe114f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0725 C6H8N3- 2 122.0724 0.96 + 181.992 C7H4NO3S- 1 181.9917 1.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 122.0725 20905788 567 + 181.992 36833836 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349053.txt b/Eawag/MSBNK-Eawag-EQ00349053.txt new file mode 100644 index 0000000000..38165ac99c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349053.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00349053 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-434 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.473 min +MS$FOCUSED_ION: BASE_PEAK 405.0876 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00e9-0900000000-f8353dde8c2fef23105a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0724 C6H8N3- 1 122.0724 0.58 + 181.9919 C7H4NO3S- 1 181.9917 0.82 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 122.0724 28977260 999 + 181.9919 25314322 872 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349054.txt b/Eawag/MSBNK-Eawag-EQ00349054.txt new file mode 100644 index 0000000000..27ab59f548 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349054.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00349054 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-434 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.473 min +MS$FOCUSED_ION: BASE_PEAK 405.0876 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00e9-0900000000-39045e0f45664149b123 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0459 C4H5N2- 1 81.0458 0.7 + 105.9606 CNO3S- 1 105.9604 1.32 + 122.0725 C6H8N3- 2 122.0724 0.89 + 181.9919 C7H4NO3S- 1 181.9917 0.98 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 81.0459 262896.9 11 + 105.9606 520721.3 22 + 122.0725 23527638 999 + 181.9919 14667711 622 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349055.txt b/Eawag/MSBNK-Eawag-EQ00349055.txt new file mode 100644 index 0000000000..e18fb3a4c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349055.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00349055 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-434 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.473 min +MS$FOCUSED_ION: BASE_PEAK 405.0876 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-1432d3fab4a902061abb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 -0.91 + 81.0459 C4H5N2- 1 81.0458 1.08 + 105.9606 CNO3S- 1 105.9604 1.24 + 122.0724 C6H8N3- 1 122.0724 0.46 + 181.9919 C7H4NO3S- 1 181.9917 0.65 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 61.9706 273621 20 + 81.0459 362381.9 27 + 105.9606 438124.8 32 + 122.0724 13339952 999 + 181.9919 5630095 421 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349056.txt b/Eawag/MSBNK-Eawag-EQ00349056.txt new file mode 100644 index 0000000000..1924ee83c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349056.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00349056 +RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3490 +CH$NAME: Oxasulfuron +CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N4O6S +CH$EXACT_MASS: 406.0947053 +CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C +CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) +CH$LINK: CAS 144651-06-9 +CH$LINK: PUBCHEM CID:86443 +CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77958 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-434 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.473 min +MS$FOCUSED_ION: BASE_PEAK 405.0876 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-5d0879ad645dd08902ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9708 NOS- 1 61.9706 2.41 + 81.0459 C4H5N2- 1 81.0458 0.79 + 105.9607 CNO3S- 1 105.9604 2.18 + 122.0724 C6H8N3- 1 122.0724 0.52 + 181.992 C7H4NO3S- 1 181.9917 1.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 61.9708 221680.8 40 + 81.0459 372628.2 67 + 105.9607 242626 44 + 122.0724 5475930.5 999 + 181.992 1506122.2 274 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349201.txt b/Eawag/MSBNK-Eawag-EQ00349201.txt new file mode 100644 index 0000000000..d969b3eba3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00349201 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-0900000000-2dd7748d6a191b5f8705 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0771 C5H9N4O+ 1 141.0771 0.27 + 167.0564 C6H7N4O2+ 2 167.0564 0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 141.0771 66217572 999 + 167.0564 54063328 815 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349202.txt b/Eawag/MSBNK-Eawag-EQ00349202.txt new file mode 100644 index 0000000000..f9bc411deb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349202.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00349202 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-0900000000-7dea4ec4e3a93f1d5a0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.66 + 109.0449 C7H6F+ 2 109.0448 0.74 + 141.0771 C5H9N4O+ 1 141.0771 0.27 + 166.0724 C6H8N5O+ 3 166.0723 0.14 + 167.0564 C6H7N4O2+ 2 167.0564 0.1 + 173.0068 C7H6FO2S+ 4 173.0067 0.5 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0495 3707811.8 31 + 109.0449 12916046 111 + 141.0771 115903568 999 + 166.0724 2124546.5 18 + 167.0564 79710784 687 + 173.0068 7113029.5 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349203.txt b/Eawag/MSBNK-Eawag-EQ00349203.txt new file mode 100644 index 0000000000..97b243d94e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349203.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00349203 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05mo-1900000000-d03110a7c309d64819d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.46 + 57.0448 C2H5N2+ 1 57.0447 0.53 + 58.0287 C2H4NO+ 1 58.0287 -0.39 + 69.0083 C2HN2O+ 1 69.0083 -0.18 + 83.0241 C3H3N2O+ 1 83.024 0.8 + 85.0396 C3H5N2O+ 1 85.0396 0.05 + 100.0505 C3H6N3O+ 1 100.0505 -0.15 + 109.0449 C7H6F+ 2 109.0448 0.74 + 141.0771 C5H9N4O+ 1 141.0771 0.27 + 166.0722 C6H8N5O+ 2 166.0723 -0.87 + 167.0564 C6H7N4O2+ 2 167.0564 0.19 + 173.0068 C7H6FO2S+ 4 173.0067 0.59 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0495 15849341 231 + 57.0448 4765428 69 + 58.0287 1751010.9 25 + 69.0083 1745568.5 25 + 83.0241 3616942 52 + 85.0396 1901310.2 27 + 100.0505 2452686 35 + 109.0449 24012648 351 + 141.0771 68259304 999 + 166.0722 1135996.5 16 + 167.0564 44633376 653 + 173.0068 7615568 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349204.txt b/Eawag/MSBNK-Eawag-EQ00349204.txt new file mode 100644 index 0000000000..7bda461f57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349204.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00349204 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-5900000000-6d401e3fbfc0f92f00ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.39 + 57.0447 C2H5N2+ 1 57.0447 0.4 + 58.0288 C2H4NO+ 1 58.0287 0.21 + 68.0244 C2H2N3+ 1 68.0243 1.68 + 69.0084 C2HN2O+ 1 69.0083 0.26 + 82.0401 C3H4N3+ 1 82.04 1.07 + 83.0241 C3H3N2O+ 1 83.024 1.26 + 83.0291 C5H4F+ 2 83.0292 -0.12 + 85.0397 C3H5N2O+ 1 85.0396 0.14 + 100.0506 C3H6N3O+ 1 100.0505 0.15 + 109.0449 C7H6F+ 2 109.0448 0.6 + 133.0448 C9H6F+ 3 133.0448 -0.1 + 141.0771 C5H9N4O+ 1 141.0771 0.38 + 167.0564 C6H7N4O2+ 2 167.0564 0.1 + 173.0068 C7H6FO2S+ 4 173.0067 0.59 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 56.0495 26948572 721 + 57.0447 10265765 274 + 58.0288 6219740.5 166 + 68.0244 796673 21 + 69.0084 4755791.5 127 + 82.0401 594457.8 15 + 83.0241 8406506 225 + 83.0291 1123488 30 + 85.0397 3216014.5 86 + 100.0506 4135811.8 110 + 109.0449 37307152 999 + 133.0448 489310.2 13 + 141.0771 30666232 821 + 167.0564 17392486 465 + 173.0068 4945829.5 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349205.txt b/Eawag/MSBNK-Eawag-EQ00349205.txt new file mode 100644 index 0000000000..0b2f9edb95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349205.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00349205 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9700000000-192929aa074ea1764e4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.26 + 57.0447 C2H5N2+ 1 57.0447 0.27 + 58.0287 C2H4NO+ 1 58.0287 0.07 + 67.0291 C3H3N2+ 1 67.0291 0.56 + 68.0243 C2H2N3+ 1 68.0243 0.34 + 69.0083 C2HN2O+ 1 69.0083 0.15 + 78.0465 C6H6+ 2 78.0464 1.56 + 82.0398 C3H4N3+ 1 82.04 -2.19 + 83.024 C3H3N2O+ 1 83.024 -0.21 + 83.0292 C5H4F+ 2 83.0292 0.15 + 85.0397 C3H5N2O+ 1 85.0396 1.22 + 100.0506 C3H6N3O+ 1 100.0505 0.61 + 109.0449 C7H6F+ 2 109.0448 0.46 + 133.0448 C9H6F+ 3 133.0448 -0.33 + 141.0771 C5H9N4O+ 1 141.0771 0.27 + 167.0565 C6H7N4O2+ 3 167.0564 1.01 + 173.0068 C7H6FO2S+ 4 173.0067 0.5 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.0495 26337578 602 + 57.0447 12904766 295 + 58.0287 12208768 279 + 67.0291 476228.1 10 + 68.0243 1462092.9 33 + 69.0083 8582251 196 + 78.0465 441529.7 10 + 82.0398 566732.1 12 + 83.024 7854432.5 179 + 83.0292 3636126.8 83 + 85.0397 2625661.8 60 + 100.0506 2596153 59 + 109.0449 43671016 999 + 133.0448 1128401.9 25 + 141.0771 8558285 195 + 167.0565 4474645.5 102 + 173.0068 1762257 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349206.txt b/Eawag/MSBNK-Eawag-EQ00349206.txt new file mode 100644 index 0000000000..159d216f12 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349206.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00349206 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9500000000-37ad523ba5fdc8c565c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.46 + 57.0447 C2H5N2+ 1 57.0447 0.2 + 58.0288 C2H4NO+ 1 58.0287 0.27 + 59.0291 C3H4F+ 1 59.0292 -0.22 + 67.029 C3H3N2+ 1 67.0291 -0.69 + 68.0243 C2H2N3+ 1 68.0243 0 + 69.0084 C2HN2O+ 1 69.0083 0.37 + 78.0464 C6H6+ 2 78.0464 -0.3 + 83.024 C3H3N2O+ 1 83.024 -0.12 + 83.0292 C5H4F+ 2 83.0292 0.34 + 85.0396 C3H5N2O+ 1 85.0396 -0.39 + 89.0385 C7H5+ 2 89.0386 -0.62 + 100.0505 C3H6N3O+ 1 100.0505 -0.38 + 109.0449 C7H6F+ 2 109.0448 0.53 + 133.045 C9H6F+ 2 133.0448 1.39 + 141.0771 C5H9N4O+ 1 141.0771 0.05 + 167.0565 C6H7N4O2+ 3 167.0564 0.65 + 173.0068 C7H6FO2S+ 4 173.0067 0.68 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0495 22340096 505 + 57.0447 11588805 261 + 58.0288 14355137 324 + 59.0291 457754.1 10 + 67.029 461341.8 10 + 68.0243 2058822.5 46 + 69.0084 11810590 266 + 78.0464 751914.1 16 + 83.024 6800266 153 + 83.0292 8857936 200 + 85.0396 1755782.6 39 + 89.0385 1103214 24 + 100.0505 1585999.1 35 + 109.0449 44192584 999 + 133.045 1607042.5 36 + 141.0771 2010689.5 45 + 167.0565 983361.2 22 + 173.0068 595173.1 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349207.txt b/Eawag/MSBNK-Eawag-EQ00349207.txt new file mode 100644 index 0000000000..3edd8ca538 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349207.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00349207 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9200000000-6772384bd40570cbe6a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.32 + 57.0135 C3H2F+ 1 57.0135 0.13 + 57.0447 C2H5N2+ 1 57.0447 0.4 + 58.0288 C2H4NO+ 1 58.0287 0.27 + 59.0291 C3H4F+ 1 59.0292 -0.35 + 63.023 C5H3+ 2 63.0229 0.79 + 67.0289 C3H3N2+ 1 67.0291 -1.94 + 68.0244 C2H2N3+ 1 68.0243 0.45 + 69.0083 C2HN2O+ 1 69.0083 0.15 + 83.0241 C3H3N2O+ 1 83.024 1.45 + 83.0291 C5H4F+ 2 83.0292 -0.77 + 85.0397 C3H5N2O+ 1 85.0396 0.5 + 89.0386 C7H5+ 2 89.0386 0.07 + 95.0493 C6H7O+ 2 95.0491 1.19 + 109.0449 C7H6F+ 2 109.0448 0.46 + 133.0447 C9H6F+ 3 133.0448 -0.67 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 11774200 542 + 57.0135 2905593.5 133 + 57.0447 5859580 269 + 58.0288 8959710 412 + 59.0291 1829459 84 + 63.023 1632999.2 75 + 67.0289 317470.8 14 + 68.0244 2447824.5 112 + 69.0083 11532862 531 + 83.0241 2547742.5 117 + 83.0291 21689886 999 + 85.0397 281002.9 12 + 89.0386 2418660.5 111 + 95.0493 273151 12 + 109.0449 21535756 991 + 133.0447 1230825.4 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349208.txt b/Eawag/MSBNK-Eawag-EQ00349208.txt new file mode 100644 index 0000000000..868b24963d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349208.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00349208 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9000000000-baf397751ab2c7a344a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 56.0131 C2H2NO+ 1 56.0131 -0.69 + 56.0495 C3H6N+ 1 56.0495 0.19 + 57.0135 C3H2F+ 1 57.0135 0.13 + 57.0447 C2H5N2+ 1 57.0447 0.13 + 58.0288 C2H4NO+ 1 58.0287 0.47 + 59.0292 C3H4F+ 1 59.0292 0.04 + 62.015 C5H2+ 2 62.0151 -1.3 + 63.0229 C5H3+ 2 63.0229 0.07 + 67.0293 C3H3N2+ 1 67.0291 3.52 + 68.0244 C2H2N3+ 1 68.0243 0.68 + 69.0083 C2HN2O+ 1 69.0083 0.04 + 78.0463 C6H6+ 2 78.0464 -0.89 + 81.0138 C5H2F+ 1 81.0135 3.09 + 83.0291 C5H4F+ 2 83.0292 -0.21 + 89.0386 C7H5+ 2 89.0386 -0.02 + 109.0449 C7H6F+ 2 109.0448 0.53 + 133.0448 C9H6F+ 2 133.0448 0.13 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.0229 573871.6 24 + 56.0131 307705.1 13 + 56.0495 5785193 244 + 57.0135 9213077 389 + 57.0447 2494605.5 105 + 58.0288 4643117.5 196 + 59.0292 3023092.5 127 + 62.015 626068.4 26 + 63.0229 4188906.5 177 + 67.0293 243781 10 + 68.0244 2176999.5 92 + 69.0083 11832581 500 + 78.0463 486329.3 20 + 81.0138 539501 22 + 83.0291 23604632 999 + 89.0386 2392750 101 + 109.0449 6797123 287 + 133.0448 539124.9 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349209.txt b/Eawag/MSBNK-Eawag-EQ00349209.txt new file mode 100644 index 0000000000..0012641ffe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349209.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00349209 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.077 min +MS$FOCUSED_ION: BASE_PEAK 420.0952 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9000000000-b100e9ad46e91edccbf8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.19 + 56.0495 C3H6N+ 1 56.0495 0.05 + 57.0135 C3H2F+ 1 57.0135 0.27 + 57.0447 C2H5N2+ 1 57.0447 0.4 + 58.0288 C2H4NO+ 1 58.0287 0.27 + 59.0292 C3H4F+ 1 59.0292 -0.02 + 62.0152 C5H2+ 2 62.0151 0.79 + 63.0229 C5H3+ 2 63.0229 0.31 + 68.0243 C2H2N3+ 1 68.0243 0.11 + 69.0083 C2HN2O+ 1 69.0083 0.15 + 81.0135 C5H2F+ 2 81.0135 0.36 + 83.0291 C5H4F+ 2 83.0292 -0.12 + 89.0387 C7H5+ 2 89.0386 0.93 + 109.0449 C7H6F+ 2 109.0448 0.53 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.023 905060.9 58 + 56.0495 2791270.5 179 + 57.0135 15550727 999 + 57.0447 1093476 70 + 58.0288 1500499.6 96 + 59.0292 1914898.1 123 + 62.0152 1568737.4 100 + 63.0229 4898178.5 314 + 68.0243 1397464.6 89 + 69.0083 9561843 614 + 81.0135 1012909.5 65 + 83.0291 14058957 903 + 89.0387 1323978.8 85 + 109.0449 1414826.8 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349251.txt b/Eawag/MSBNK-Eawag-EQ00349251.txt new file mode 100644 index 0000000000..96090faf29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349251.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00349251 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0910000000-d4c124de759f83b5db1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0625 C5H7N4O- 1 139.0625 -0.43 + 252.031 C9H9F3NO2S- 7 252.0312 -0.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 139.0625 87128416 999 + 252.031 15416001 176 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349252.txt b/Eawag/MSBNK-Eawag-EQ00349252.txt new file mode 100644 index 0000000000..3ccd701a5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349252.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00349252 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-f3188fce425764063ba2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0625 C5H7N4O- 1 139.0625 -0.54 + 252.031 C9H9F3NO2S- 7 252.0312 -0.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 139.0625 123316952 999 + 252.031 4993109 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349253.txt b/Eawag/MSBNK-Eawag-EQ00349253.txt new file mode 100644 index 0000000000..d51692cb6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349253.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00349253 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-2f32cb326d61ef2f478d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.93 + 82.0411 C3H4N3- 1 82.0411 0.28 + 107.0364 C4H3N4- 1 107.0363 0.56 + 139.0625 C5H7N4O- 1 139.0625 0.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0301 1345948 12 + 82.0411 2764508.8 26 + 107.0364 3569292.2 34 + 139.0625 104730464 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349254.txt b/Eawag/MSBNK-Eawag-EQ00349254.txt new file mode 100644 index 0000000000..79646a1c90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349254.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00349254 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-1900000000-a93f3e255ceb35b1f777 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.73 + 65.0145 C3HN2- 1 65.0145 -0.24 + 66.0097 C2N3- 1 66.0098 -0.57 + 82.0411 C3H4N3- 1 82.0411 0 + 107.0364 C4H3N4- 1 107.0363 0.48 + 109.052 C4H5N4- 1 109.052 0.68 + 124.0391 C4H4N4O- 1 124.0391 -0.06 + 128.0505 C9H6N- 3 128.0506 -0.7 + 139.0625 C5H7N4O- 1 139.0625 -0.32 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0301 3545511.2 54 + 65.0145 1707271.9 26 + 66.0097 3456530 52 + 82.0411 5612209.5 85 + 107.0364 11394864 173 + 109.052 2183629.2 33 + 124.0391 2022077 30 + 128.0505 1358033.5 20 + 139.0625 65432576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349255.txt b/Eawag/MSBNK-Eawag-EQ00349255.txt new file mode 100644 index 0000000000..b70630a31e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349255.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00349255 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-3900000000-cd84ffb9b3798435af04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.93 + 65.0145 C3HN2- 1 65.0145 -0.59 + 66.0097 C2N3- 1 66.0098 -0.34 + 81.0332 C3H3N3- 1 81.0332 -0.54 + 82.0411 C3H4N3- 1 82.0411 -0.09 + 98.0359 C3H4N3O- 1 98.036 -0.74 + 102.0348 C7H4N- 2 102.0349 -0.86 + 107.0364 C4H3N4- 1 107.0363 0.34 + 109.052 C4H5N4- 1 109.052 0.61 + 124.039 C4H4N4O- 1 124.0391 -0.18 + 125.0469 C4H5N4O- 1 125.0469 0.16 + 139.0625 C5H7N4O- 1 139.0625 -0.21 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0301 3608324 142 + 65.0145 3788523.2 149 + 66.0097 6973379.5 275 + 81.0332 706504.6 27 + 82.0411 5121445 202 + 98.0359 448709.5 17 + 102.0348 505632.6 19 + 107.0364 15968571 630 + 109.052 1760951.5 69 + 124.039 2197587.2 86 + 125.0469 997140.7 39 + 139.0625 25302798 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349256.txt b/Eawag/MSBNK-Eawag-EQ00349256.txt new file mode 100644 index 0000000000..3fbc0b9c9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349256.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00349256 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aor-8900000000-7a864a871695928f2fdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.93 + 65.0145 C3HN2- 1 65.0145 -0.71 + 66.0097 C2N3- 1 66.0098 -0.57 + 81.0332 C3H3N3- 1 81.0332 -0.35 + 82.0411 C3H4N3- 1 82.0411 -0.19 + 98.036 C3H4N3O- 1 98.036 0.42 + 102.0348 C7H4N- 2 102.0349 -0.86 + 107.0363 C4H3N4- 1 107.0363 0.27 + 109.052 C4H5N4- 1 109.052 0.26 + 124.0389 C4H4N4O- 1 124.0391 -1.04 + 125.0468 C4H5N4O- 1 125.0469 -0.75 + 139.0625 C5H7N4O- 1 139.0625 -0.43 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0301 2993119.5 198 + 65.0145 8177477 541 + 66.0097 9635445 638 + 81.0332 656694.5 43 + 82.0411 3389580.2 224 + 98.036 186143.5 12 + 102.0348 530300 35 + 107.0363 15076298 999 + 109.052 831921.4 55 + 124.0389 1137990.1 75 + 125.0468 1508261.8 99 + 139.0625 6994463.5 463 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349257.txt b/Eawag/MSBNK-Eawag-EQ00349257.txt new file mode 100644 index 0000000000..07aad95d4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349257.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00349257 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9200000000-fa3e892c7b3d5d740c63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -2 + 64.0066 C3N2- 1 64.0067 -2.24 + 65.0145 C3HN2- 1 65.0145 -0.59 + 66.0097 C2N3- 1 66.0098 -0.57 + 82.0411 C3H4N3- 1 82.0411 -0.19 + 107.0363 C4H3N4- 1 107.0363 0.13 + 125.0465 C4H5N4O- 1 125.0469 -2.76 + 139.0629 C5H7N4O- 1 139.0625 2.32 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0301 885225.2 89 + 64.0066 242449.8 24 + 65.0145 9172870 923 + 66.0097 9922050 999 + 82.0411 1081530.8 108 + 107.0363 4774136 480 + 125.0465 336768.9 33 + 139.0629 294852.6 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349258.txt b/Eawag/MSBNK-Eawag-EQ00349258.txt new file mode 100644 index 0000000000..ed5321eb79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349258.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00349258 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-081ccf806a666b974582 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.03 C2H3N2- 1 55.0302 -3.94 + 61.9705 NOS- 1 61.9706 -2.11 + 63.9624 O2S- 1 63.9624 -1.45 + 64.0066 C3N2- 1 64.0067 -2.12 + 65.0145 C3HN2- 1 65.0145 -0.71 + 66.0097 C2N3- 1 66.0098 -0.57 + 82.041 C3H4N3- 1 82.0411 -0.46 + 107.0362 C4H3N4- 1 107.0363 -0.73 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.03 265457.5 26 + 61.9705 140691.7 14 + 63.9624 144171.3 14 + 64.0066 363040 36 + 65.0145 6325924 632 + 66.0097 9997754 999 + 82.041 304464.2 30 + 107.0362 965370.1 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349259.txt b/Eawag/MSBNK-Eawag-EQ00349259.txt new file mode 100644 index 0000000000..2730637520 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349259.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00349259 +RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3492 +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.0875097 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.096 min +MS$FOCUSED_ION: BASE_PEAK 418.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-51cda5daf491b4292a85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 -0.21 + 65.0145 C3HN2- 1 65.0145 -0.71 + 66.0097 C2N3- 1 66.0098 -0.45 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 64.0067 334302.6 41 + 65.0145 2578339 321 + 66.0097 8001853.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349801.txt b/Eawag/MSBNK-Eawag-EQ00349801.txt new file mode 100644 index 0000000000..e34535dfe5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349801.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00349801 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.962 min +MS$FOCUSED_ION: BASE_PEAK 396.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-636e3a5606681a960c04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 155.0923 C6H11N4O+ 1 155.0927 -2.73 + 181.0714 C7H9N4O2+ 2 181.072 -3.38 + 199.0054 C14HNO+ 3 199.0053 0.52 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 155.0923 47813532 999 + 181.0714 3325232 69 + 199.0054 5225551 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349802.txt b/Eawag/MSBNK-Eawag-EQ00349802.txt new file mode 100644 index 0000000000..b5fb6ba9ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349802.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00349802 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.962 min +MS$FOCUSED_ION: BASE_PEAK 396.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-6dbfdc9f92424be36f4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0439 C8H7O2+ 2 135.0441 -1.11 + 155.0923 C6H11N4O+ 1 155.0927 -2.63 + 181.0715 C7H9N4O2+ 2 181.072 -2.87 + 199.0054 C14HNO+ 3 199.0053 0.52 + 209.9848 C6H2N4O3S+ 2 209.9842 2.81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 135.0439 592435.9 11 + 155.0923 49321688 999 + 181.0715 24383876 493 + 199.0054 8481031 171 + 209.9848 635258.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349803.txt b/Eawag/MSBNK-Eawag-EQ00349803.txt new file mode 100644 index 0000000000..d25991be98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349803.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00349803 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.962 min +MS$FOCUSED_ION: BASE_PEAK 396.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-1900000000-bb746ed4eaf388e7d85e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.97 + 57.0447 C2H5N2+ 1 57.0447 -1.1 + 83.0238 C3H3N2O+ 1 83.024 -2.09 + 114.066 C4H8N3O+ 1 114.0662 -1.97 + 135.0438 C8H7O2+ 2 135.0441 -1.79 + 155.0923 C6H11N4O+ 1 155.0927 -2.53 + 181.0715 C7H9N4O2+ 2 181.072 -2.79 + 199.0054 C14HNO+ 3 199.0053 0.75 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 6384202 165 + 57.0447 1564318.6 40 + 83.0238 4171247.5 108 + 114.066 1347706.6 34 + 135.0438 4825108.5 125 + 155.0923 38496568 999 + 181.0715 19428262 504 + 199.0054 6249942.5 162 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349804.txt b/Eawag/MSBNK-Eawag-EQ00349804.txt new file mode 100644 index 0000000000..dd177d7b98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349804.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00349804 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.962 min +MS$FOCUSED_ION: BASE_PEAK 396.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9700000000-00a5e96dad0d5533be17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.9 + 57.0446 C2H5N2+ 1 57.0447 -1.84 + 58.0286 C2H4NO+ 1 58.0287 -3.23 + 71.0602 C3H7N2+ 1 71.0604 -2.39 + 77.0385 C6H5+ 1 77.0386 -0.95 + 79.054 C6H7+ 1 79.0542 -2.31 + 81.0446 C4H5N2+ 1 81.0447 -1.93 + 82.0399 C3H4N3+ 1 82.04 -1.29 + 83.0238 C3H3N2O+ 1 83.024 -2.27 + 90.0338 C6H4N+ 1 90.0338 -0.48 + 95.0489 C6H7O+ 1 95.0491 -2.64 + 96.0553 C4H6N3+ 1 96.0556 -3.74 + 114.0659 C4H8N3O+ 1 114.0662 -2.3 + 124.0503 C5H6N3O+ 1 124.0505 -2.15 + 125.0344 C5H5N2O2+ 1 125.0346 -1.12 + 135.0438 C8H7O2+ 2 135.0441 -2.24 + 138.0659 C6H8N3O+ 1 138.0662 -2.42 + 140.0453 C5H6N3O2+ 1 140.0455 -1.16 + 155.0924 C6H11N4O+ 1 155.0927 -2.23 + 181.0715 C7H9N4O2+ 2 181.072 -2.87 + 199.0054 C14HNO+ 3 199.0053 0.91 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0494 10832886 728 + 57.0446 5233743 352 + 58.0286 1144709.9 77 + 71.0602 4128304.2 277 + 77.0385 1336063.5 89 + 79.054 824729 55 + 81.0446 3669545 246 + 82.0399 737298.9 49 + 83.0238 9896517 665 + 90.0338 396140.2 26 + 95.0489 851823.3 57 + 96.0553 860641.1 57 + 114.0659 2163836.8 145 + 124.0503 675933.4 45 + 125.0344 529635.7 35 + 135.0438 6659129.5 447 + 138.0659 1111749.1 74 + 140.0453 785876.8 52 + 155.0924 14850638 999 + 181.0715 4524906.5 304 + 199.0054 1526981 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349805.txt b/Eawag/MSBNK-Eawag-EQ00349805.txt new file mode 100644 index 0000000000..6382f24f24 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349805.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00349805 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.962 min +MS$FOCUSED_ION: BASE_PEAK 396.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9200000000-e26e80c14c73af893117 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.83 + 57.0446 C2H5N2+ 1 57.0447 -1.77 + 58.0286 C2H4NO+ 1 58.0287 -2.25 + 71.0603 C3H7N2+ 1 71.0604 -1.75 + 77.0384 C6H5+ 1 77.0386 -1.74 + 79.0541 C6H7+ 1 79.0542 -1.25 + 81.0446 C4H5N2+ 1 81.0447 -1.84 + 82.0399 C3H4N3+ 1 82.04 -0.82 + 83.0238 C3H3N2O+ 1 83.024 -1.9 + 85.0396 C3H5N2O+ 1 85.0396 -0.54 + 90.0335 C6H4N+ 1 90.0338 -3.61 + 92.0256 C6H4O+ 1 92.0257 -0.56 + 95.0489 C6H7O+ 1 95.0491 -2.4 + 95.0608 C5H7N2+ 1 95.0604 4.07 + 101.0343 C3H5N2O2+ 1 101.0346 -2.41 + 105.0447 C6H5N2+ 1 105.0447 -0.4 + 114.0659 C4H8N3O+ 1 114.0662 -2.1 + 120.0204 C7H4O2+ 1 120.0206 -1.66 + 125.0347 C5H5N2O2+ 1 125.0346 0.89 + 135.0439 C8H7O2+ 2 135.0441 -1.11 + 155.0923 C6H11N4O+ 1 155.0927 -2.53 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0494 9589025 763 + 57.0446 8473658 674 + 58.0286 3052751.5 243 + 71.0603 4034949.8 321 + 77.0384 2597278.2 206 + 79.0541 876994.5 69 + 81.0446 3770686.2 300 + 82.0399 1484053 118 + 83.0238 12542941 999 + 85.0396 371536.5 29 + 90.0335 1075351.9 85 + 92.0256 838489.8 66 + 95.0489 1714857.4 136 + 95.0608 260100.5 20 + 101.0343 315931.8 25 + 105.0447 1151247.5 91 + 114.0659 1793295.5 142 + 120.0204 391632.3 31 + 125.0347 321821 25 + 135.0439 3458136.5 275 + 155.0923 4077163.8 324 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349806.txt b/Eawag/MSBNK-Eawag-EQ00349806.txt new file mode 100644 index 0000000000..2d5822c2b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349806.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00349806 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.962 min +MS$FOCUSED_ION: BASE_PEAK 396.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9000000000-a09d3079188c6256998b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.82 + 53.0386 C4H5+ 1 53.0386 0.53 + 56.0494 C3H6N+ 1 56.0495 -1.83 + 57.0446 C2H5N2+ 1 57.0447 -2.17 + 58.0287 C2H4NO+ 1 58.0287 -1.53 + 71.0602 C3H7N2+ 1 71.0604 -1.96 + 77.0384 C6H5+ 1 77.0386 -1.74 + 79.0542 C6H7+ 1 79.0542 0.1 + 81.0445 C4H5N2+ 1 81.0447 -2.4 + 82.0398 C3H4N3+ 1 82.04 -2.22 + 83.0238 C3H3N2O+ 1 83.024 -2.36 + 90.0336 C6H4N+ 1 90.0338 -2.51 + 92.0254 C6H4O+ 1 92.0257 -2.46 + 95.049 C6H7O+ 1 95.0491 -1.2 + 96.0554 C4H6N3+ 1 96.0556 -1.91 + 105.0447 C6H5N2+ 1 105.0447 -0.33 + 114.066 C4H8N3O+ 1 114.0662 -1.77 + 135.0438 C8H7O2+ 2 135.0441 -1.9 + 155.0922 C6H11N4O+ 1 155.0927 -3.32 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.023 364232 34 + 53.0386 300965.6 28 + 56.0494 7668489.5 721 + 57.0446 8711913 819 + 58.0287 3722004 350 + 71.0602 2740706.2 257 + 77.0384 3919662.5 368 + 79.0542 326052.4 30 + 81.0445 2851630.5 268 + 82.0398 2016156.6 189 + 83.0238 10615436 999 + 90.0336 2041254.5 192 + 92.0254 2252933.8 212 + 95.049 2513663.5 236 + 96.0554 785578.8 73 + 105.0447 1490165 140 + 114.066 763266.4 71 + 135.0438 1048927.2 98 + 155.0922 727494.9 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349851.txt b/Eawag/MSBNK-Eawag-EQ00349851.txt new file mode 100644 index 0000000000..b138222f48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349851.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00349851 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min +MS$FOCUSED_ION: BASE_PEAK 394.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-a267a2176dd11e2d4b11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0781 C6H9N4O- 1 153.0782 -0.6 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 153.0781 13696201 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349852.txt b/Eawag/MSBNK-Eawag-EQ00349852.txt new file mode 100644 index 0000000000..70ee74ca35 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349852.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00349852 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min +MS$FOCUSED_ION: BASE_PEAK 394.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-a267a2176dd11e2d4b11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0781 C6H9N4O- 1 153.0782 -0.6 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 153.0781 16578141 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349853.txt b/Eawag/MSBNK-Eawag-EQ00349853.txt new file mode 100644 index 0000000000..6a79825742 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349853.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00349853 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min +MS$FOCUSED_ION: BASE_PEAK 394.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-b9d3fccecd5a3de95c89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 -0.29 + 153.0781 C6H9N4O- 1 153.0782 -0.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 55.0302 421509.9 26 + 153.0781 16013402 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349854.txt b/Eawag/MSBNK-Eawag-EQ00349854.txt new file mode 100644 index 0000000000..4795727c91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349854.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00349854 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min +MS$FOCUSED_ION: BASE_PEAK 394.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1900000000-8244634ff4b65467f34b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.99 + 65.0144 C3HN2- 1 65.0145 -1.91 + 123.0676 C5H7N4- 1 123.0676 0.15 + 137.0472 C5H5N4O- 1 137.0469 2.27 + 138.0545 C5H6N4O- 1 138.0547 -1.84 + 153.0781 C6H9N4O- 1 153.0782 -0.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0301 1563143.5 178 + 65.0144 99817.5 11 + 123.0676 156069.8 17 + 137.0472 131170.6 14 + 138.0545 125277.3 14 + 153.0781 8742293 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349855.txt b/Eawag/MSBNK-Eawag-EQ00349855.txt new file mode 100644 index 0000000000..cce1f3b0af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349855.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00349855 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min +MS$FOCUSED_ION: BASE_PEAK 394.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zfr-6900000000-54e3be1615a2de765ad1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.71 + 65.0145 C3HN2- 1 65.0145 -0.97 + 97.0407 C4H5N2O- 1 97.0407 -0.58 + 123.0311 C4H3N4O- 1 123.0312 -1.08 + 123.0675 C5H7N4- 1 123.0676 -0.59 + 137.0467 C5H5N4O- 1 137.0469 -1.07 + 138.0548 C5H6N4O- 1 138.0547 0.81 + 139.0623 C5H7N4O- 1 139.0625 -1.51 + 153.0781 C6H9N4O- 1 153.0782 -0.7 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0301 2396072.5 703 + 65.0145 270476.1 79 + 97.0407 82943.2 24 + 123.0311 130569.8 38 + 123.0675 87963.7 25 + 137.0467 100025.2 29 + 138.0548 169594.9 49 + 139.0623 127831 37 + 153.0781 3400909.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00349856.txt b/Eawag/MSBNK-Eawag-EQ00349856.txt new file mode 100644 index 0000000000..873f4642a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00349856.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00349856 +RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3498 +CH$NAME: Tribenuron-methyl +CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H17N5O6S +CH$EXACT_MASS: 395.0899543 +CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC +CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) +CH$LINK: CAS 101200-48-0 +CH$LINK: CHEBI 9678 +CH$LINK: KEGG C10962 +CH$LINK: PUBCHEM CID:153909 +CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135649 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min +MS$FOCUSED_ION: BASE_PEAK 394.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9400000000-e7b0a867faffb7bd3951 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.57 + 65.0144 C3HN2- 1 65.0145 -1.32 + 66.0098 C2N3- 1 66.0098 1.12 + 123.0311 C4H3N4O- 1 123.0312 -1.26 + 138.0549 C5H6N4O- 1 138.0547 1.7 + 139.0624 C5H7N4O- 1 139.0625 -0.96 + 153.0781 C6H9N4O- 1 153.0782 -0.8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0301 2621299.5 999 + 65.0144 326753 124 + 66.0098 78801.6 30 + 123.0311 222681 84 + 138.0549 78866 30 + 139.0624 126385.5 48 + 153.0781 973915.1 371 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350201.txt b/Eawag/MSBNK-Eawag-EQ00350201.txt new file mode 100644 index 0000000000..f2bb1a1920 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350201.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00350201 +RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3502 +CH$NAME: Acibenzolar-S-methyl +CH$NAME: S-methyl 1,2,3-benzothiadiazole-7-carbothioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N2OS2 +CH$EXACT_MASS: 209.9921548 +CH$SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +CH$IUPAC: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 +CH$LINK: CAS 135158-54-2 +CH$LINK: CHEBI 73178 +CH$LINK: PUBCHEM CID:86412 +CH$LINK: INCHIKEY UELITFHSCLAHKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77928 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.455 min +MS$FOCUSED_ION: BASE_PEAK 210.9989 +MS$FOCUSED_ION: PRECURSOR_M/Z 210.9994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-fa9e9eb472a10588d3c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 210.9989 C8H7N2OS2+ 1 210.9994 -2.56 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 210.9989 96500208 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350202.txt b/Eawag/MSBNK-Eawag-EQ00350202.txt new file mode 100644 index 0000000000..0612d72791 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350202.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00350202 +RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3502 +CH$NAME: Acibenzolar-S-methyl +CH$NAME: S-methyl 1,2,3-benzothiadiazole-7-carbothioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N2OS2 +CH$EXACT_MASS: 209.9921548 +CH$SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +CH$IUPAC: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 +CH$LINK: CAS 135158-54-2 +CH$LINK: CHEBI 73178 +CH$LINK: PUBCHEM CID:86412 +CH$LINK: INCHIKEY UELITFHSCLAHKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77928 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.455 min +MS$FOCUSED_ION: BASE_PEAK 210.9989 +MS$FOCUSED_ION: PRECURSOR_M/Z 210.9994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-98961ec29f849ad2e7f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.93 + 210.999 C8H7N2OS2+ 1 210.9994 -2.27 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 91.0541 1124429.6 16 + 210.999 68781056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350203.txt b/Eawag/MSBNK-Eawag-EQ00350203.txt new file mode 100644 index 0000000000..7f0eb7bddf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350203.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00350203 +RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3502 +CH$NAME: Acibenzolar-S-methyl +CH$NAME: S-methyl 1,2,3-benzothiadiazole-7-carbothioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N2OS2 +CH$EXACT_MASS: 209.9921548 +CH$SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +CH$IUPAC: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 +CH$LINK: CAS 135158-54-2 +CH$LINK: CHEBI 73178 +CH$LINK: PUBCHEM CID:86412 +CH$LINK: INCHIKEY UELITFHSCLAHKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77928 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.455 min +MS$FOCUSED_ION: BASE_PEAK 210.9989 +MS$FOCUSED_ION: PRECURSOR_M/Z 210.9994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1290000000-f77c9523f4ffc57541e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.76 + 109.0105 C6H5S+ 1 109.0106 -1.7 + 111.0261 C6H7S+ 1 111.0263 -2.02 + 121.0103 C7H5S+ 1 121.0106 -2.69 + 122.0185 C7H6S+ 1 122.0185 0.25 + 134.9898 C7H3OS+ 1 134.9899 -1.18 + 136.0092 C6H4N2S+ 1 136.009 1.42 + 139.9745 C6H4S2+ 1 139.9749 -2.89 + 167.9696 C7H4OS2+ 1 167.9698 -1.24 + 210.999 C8H7N2OS2+ 1 210.9994 -2.12 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.0541 6393579 168 + 109.0105 1141270.8 30 + 111.0261 681190.2 18 + 121.0103 774030.6 20 + 122.0185 1209466 31 + 134.9898 1576659.5 41 + 136.0092 1314919.5 34 + 139.9745 1955015 51 + 167.9696 2026516.1 53 + 210.999 37797900 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350501.txt b/Eawag/MSBNK-Eawag-EQ00350501.txt new file mode 100644 index 0000000000..a61114c48e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00350501 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-cfa56ef036223f92f018 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0833 C9H11NO+ 1 149.0835 -1.27 + 260.0239 C11H12Cl2NO2+ 1 260.024 -0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 149.0833 1992581 20 + 260.0239 96801312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350502.txt b/Eawag/MSBNK-Eawag-EQ00350502.txt new file mode 100644 index 0000000000..accfe7e092 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350502.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00350502 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0690000000-9ea7caf461374c8b071c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.27 + 120.0443 C7H6NO+ 1 120.0444 -0.78 + 149.0834 C9H11NO+ 1 149.0835 -0.55 + 150.0913 C9H12NO+ 1 150.0913 -0.53 + 188.0704 C11H10NO2+ 1 188.0706 -1.13 + 196.0519 C10H11ClNO+ 1 196.0524 -2.14 + 213.9819 C9H6Cl2NO+ 1 213.9821 -0.73 + 224.0475 C11H11ClNO2+ 1 224.0473 0.76 + 242.0134 C11H10Cl2NO+ 1 242.0134 -0.04 + 260.0239 C11H12Cl2NO2+ 1 260.024 -0.3 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 59.0491 982150.8 17 + 120.0443 3940161.8 69 + 149.0834 32378738 575 + 150.0913 3264588 57 + 188.0704 1918983 34 + 196.0519 2065895.9 36 + 213.9819 930925.6 16 + 224.0475 1981528.5 35 + 242.0134 1528845.8 27 + 260.0239 56235928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350503.txt b/Eawag/MSBNK-Eawag-EQ00350503.txt new file mode 100644 index 0000000000..76c57d2cce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350503.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00350503 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0910000000-35183856fc1b45821c56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.46 + 82.945 CHCl2+ 1 82.945 0.13 + 120.0443 C7H6NO+ 1 120.0444 -0.59 + 134.06 C8H8NO+ 1 134.06 -0.67 + 149.0835 C9H11NO+ 1 149.0835 -0.35 + 150.0913 C9H12NO+ 1 150.0913 -0.53 + 160.0758 C10H10NO+ 1 160.0757 0.6 + 188.0705 C11H10NO2+ 1 188.0706 -0.32 + 196.0522 C10H11ClNO+ 1 196.0524 -1.05 + 201.9818 C8H6Cl2NO+ 2 201.9821 -1.55 + 206.0365 C11H9ClNO+ 1 206.0367 -1.3 + 207.0444 C11H10ClNO+ 1 207.0445 -0.91 + 213.9816 C9H6Cl2NO+ 1 213.9821 -2.08 + 260.0241 C11H12Cl2NO2+ 1 260.024 0.4 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.0491 1063272.2 29 + 82.945 662676.9 18 + 120.0443 7331114 203 + 134.06 2691007 74 + 149.0835 35962368 999 + 150.0913 5026240.5 139 + 160.0758 1951986.9 54 + 188.0705 2738868.8 76 + 196.0522 2268336.2 63 + 201.9818 1565677.4 43 + 206.0365 1203553.5 33 + 207.0444 740044.8 20 + 213.9816 984734.7 27 + 260.0241 5573818.5 154 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350504.txt b/Eawag/MSBNK-Eawag-EQ00350504.txt new file mode 100644 index 0000000000..916db43e05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350504.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00350504 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-007k-0900000000-e04e59756c8dba649e95 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 1.09 + 82.945 CHCl2+ 1 82.945 0.5 + 108.0444 C6H6NO+ 1 108.0444 -0.26 + 120.0444 C7H6NO+ 1 120.0444 -0.21 + 132.0445 C8H6NO+ 1 132.0444 0.67 + 132.0807 C9H10N+ 1 132.0808 -0.32 + 134.06 C8H8NO+ 1 134.06 -0.21 + 148.0754 C9H10NO+ 1 148.0757 -1.91 + 149.0835 C9H11NO+ 1 149.0835 0.16 + 150.0913 C9H12NO+ 1 150.0913 -0.33 + 160.0758 C10H10NO+ 1 160.0757 0.5 + 166.0054 C8H5ClNO+ 2 166.0054 -0.04 + 167.0133 C8H6ClNO+ 2 167.0132 0.61 + 188.0701 C11H10NO2+ 1 188.0706 -2.43 + 196.0521 C10H11ClNO+ 1 196.0524 -1.13 + 213.9821 C9H6Cl2NO+ 1 213.9821 0.13 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 59.0492 866489.6 39 + 82.945 2648216.5 120 + 108.0444 1491553.6 67 + 120.0444 12557012 570 + 132.0445 556230.8 25 + 132.0807 1272242.1 57 + 134.06 12558532 570 + 148.0754 563512.4 25 + 149.0835 21984494 999 + 150.0913 4089313.2 185 + 160.0758 3267480 148 + 166.0054 2454327.2 111 + 167.0133 552952.6 25 + 188.0701 1742578.9 79 + 196.0521 796632.5 36 + 213.9821 543498.1 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350505.txt b/Eawag/MSBNK-Eawag-EQ00350505.txt new file mode 100644 index 0000000000..5a20ef1304 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350505.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00350505 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-0900000000-6292fb069ce2a41e4c7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 1.34 + 82.945 CHCl2+ 1 82.945 -0.24 + 92.0495 C6H6N+ 1 92.0495 0.65 + 106.0651 C7H8N+ 1 106.0651 0.22 + 108.0445 C6H6NO+ 1 108.0444 0.8 + 109.0523 C6H7NO+ 1 109.0522 1.2 + 110.0602 C6H8NO+ 1 110.06 1.4 + 120.0444 C7H6NO+ 1 120.0444 0.17 + 132.0446 C8H6NO+ 1 132.0444 1.37 + 132.0807 C9H10N+ 1 132.0808 -0.43 + 134.0601 C8H8NO+ 1 134.06 0.13 + 149.0835 C9H11NO+ 1 149.0835 -0.25 + 150.0914 C9H12NO+ 1 150.0913 0.38 + 160.0758 C10H10NO+ 1 160.0757 0.88 + 166.0055 C8H5ClNO+ 2 166.0054 0.32 + 172.0758 C11H10NO+ 1 172.0757 0.79 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 59.0492 553976.5 30 + 82.945 3481365.2 193 + 92.0495 736978.8 40 + 106.0651 898321.2 49 + 108.0445 2265441 125 + 109.0523 1391459.4 77 + 110.0602 469830 26 + 120.0444 14208389 788 + 132.0446 809648 44 + 132.0807 1482587 82 + 134.0601 18002102 999 + 149.0835 7019366.5 389 + 150.0914 1526806.1 84 + 160.0758 1994148.1 110 + 166.0055 1904151.6 105 + 172.0758 445026.2 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350506.txt b/Eawag/MSBNK-Eawag-EQ00350506.txt new file mode 100644 index 0000000000..5b19d110a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350506.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00350506 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-1900000000-fe591fcc4e42cdf2196f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0544 C6H7+ 1 79.0542 2.18 + 80.0495 C5H6N+ 1 80.0495 -0.05 + 82.945 CHCl2+ 1 82.945 -0.15 + 93.0336 C6H5O+ 2 93.0335 0.66 + 93.0573 C6H7N+ 1 93.0573 -0.14 + 105.0699 C8H9+ 1 105.0699 0.33 + 106.065 C7H8N+ 1 106.0651 -0.93 + 108.0444 C6H6NO+ 1 108.0444 0.16 + 117.0574 C8H7N+ 1 117.0573 0.51 + 120.0444 C7H6NO+ 1 120.0444 -0.02 + 132.0443 C8H6NO+ 1 132.0444 -0.37 + 132.0807 C9H10N+ 1 132.0808 -0.43 + 134.0601 C8H8NO+ 1 134.06 0.13 + 148.076 C9H10NO+ 1 148.0757 1.9 + 149.0834 C9H11NO+ 1 149.0835 -0.55 + 160.0757 C10H10NO+ 1 160.0757 0.02 + 166.0055 C8H5ClNO+ 2 166.0054 0.23 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 79.0544 427580.8 30 + 80.0495 1634412.8 114 + 82.945 4273299 300 + 93.0336 509937.5 35 + 93.0573 813952 57 + 105.0699 513707.7 36 + 106.065 2468149.2 173 + 108.0444 1709312 120 + 117.0574 1193023 83 + 120.0444 13254475 932 + 132.0443 1338361 94 + 132.0807 1038356.4 73 + 134.0601 14203226 999 + 148.076 345299.6 24 + 149.0834 1502423.2 105 + 160.0757 1137283.8 79 + 166.0055 1042403.3 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350507.txt b/Eawag/MSBNK-Eawag-EQ00350507.txt new file mode 100644 index 0000000000..7a026d4a39 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350507.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00350507 +RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3505 +CH$NAME: Benoxacor +CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H11Cl2NO2 +CH$EXACT_MASS: 259.016684 +CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl +CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 +CH$LINK: CAS 98730-04-2 +CH$LINK: CHEBI 3016 +CH$LINK: KEGG C10964 +CH$LINK: PUBCHEM CID:62306 +CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.025 min +MS$FOCUSED_ION: BASE_PEAK 260.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-7900000000-fa914b176babb727ac68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.63 + 65.0386 C5H5+ 1 65.0386 0.14 + 78.0464 C6H6+ 1 78.0464 -0.1 + 79.0542 C6H7+ 1 79.0542 0.25 + 80.0495 C5H6N+ 1 80.0495 0.53 + 81.0574 C5H7N+ 1 81.0573 1.23 + 82.945 CHCl2+ 1 82.945 0.22 + 92.0496 C6H6N+ 1 92.0495 0.9 + 93.0335 C6H5O+ 2 93.0335 0.41 + 95.0491 C6H7O+ 1 95.0491 -0.19 + 104.0496 C7H6N+ 1 104.0495 0.72 + 106.0651 C7H8N+ 1 106.0651 0 + 108.0445 C6H6NO+ 1 108.0444 0.94 + 109.0522 C6H7NO+ 1 109.0522 -0.2 + 111.044 C6H7O2+ 1 111.0441 -0.69 + 115.0543 C9H7+ 1 115.0542 0.36 + 117.0574 C8H7N+ 1 117.0573 1.03 + 120.0444 C7H6NO+ 1 120.0444 0.3 + 134.0601 C8H8NO+ 1 134.06 0.25 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 53.0386 918036.9 76 + 65.0386 7028840 589 + 78.0464 431077.2 36 + 79.0542 2593965.8 217 + 80.0495 5667883 475 + 81.0574 271228.6 22 + 82.945 8355917.5 700 + 92.0496 2062929.6 172 + 93.0335 1689238.6 141 + 95.0491 2149106.5 180 + 104.0496 1820194.4 152 + 106.0651 5773561.5 483 + 108.0445 1174733.6 98 + 109.0522 3437016.5 288 + 111.044 1904492.1 159 + 115.0543 1120692.4 93 + 117.0574 1841486.1 154 + 120.0444 11917856 999 + 134.0601 6255427 524 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350601.txt b/Eawag/MSBNK-Eawag-EQ00350601.txt new file mode 100644 index 0000000000..9273519f54 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350601.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00350601 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-afcba7c59c3458d28593 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0963 C12H12N+ 1 170.0964 -0.93 + 198.091 C13H12NO+ 1 198.0913 -1.65 + 199.0989 C13H13NO+ 1 199.0992 -1.53 + 215.1171 C13H15N2O+ 1 215.1179 -3.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 170.0963 3076840.8 56 + 198.091 54773148 999 + 199.0989 1875685.8 34 + 215.1171 733773.9 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350602.txt b/Eawag/MSBNK-Eawag-EQ00350602.txt new file mode 100644 index 0000000000..6e6c993fa1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350602.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00350602 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-0900000000-bdeb864d6e9b218fa65b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0692 C12H9+ 1 153.0699 -4.27 + 170.0961 C12H12N+ 1 170.0964 -1.74 + 183.0911 C12H11N2+ 1 183.0917 -3.17 + 198.091 C13H12NO+ 1 198.0913 -1.81 + 199.0988 C13H13NO+ 1 199.0992 -1.76 + 215.1175 C13H15N2O+ 1 215.1179 -1.65 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 153.0692 539959.4 18 + 170.0961 25821836 888 + 183.0911 919608.2 31 + 198.091 29039944 999 + 199.0988 4670825.5 160 + 215.1175 688964.6 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350603.txt b/Eawag/MSBNK-Eawag-EQ00350603.txt new file mode 100644 index 0000000000..86b1f03267 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350603.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00350603 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-905b09b462b9a3ef44cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0855 C11H11+ 1 143.0855 -0.47 + 152.0619 C12H8+ 1 152.0621 -0.82 + 153.0697 C12H9+ 1 153.0699 -1.08 + 168.0806 C12H10N+ 1 168.0808 -0.82 + 169.0884 C12H11N+ 1 169.0886 -1.42 + 170.0962 C12H12N+ 1 170.0964 -1.56 + 183.0909 C12H11N2+ 1 183.0917 -4.25 + 184.0756 C12H10NO+ 1 184.0757 -0.6 + 196.0754 C13H10NO+ 1 196.0757 -1.27 + 198.0911 C13H12NO+ 1 198.0913 -1.35 + 199.0988 C13H13NO+ 1 199.0992 -1.69 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 143.0855 1234947.2 32 + 152.0619 834236.2 22 + 153.0697 5545771 147 + 168.0806 1952416.8 51 + 169.0884 1161221.5 30 + 170.0962 37676980 999 + 183.0909 785412.8 20 + 184.0756 2041182.5 54 + 196.0754 1132340.8 30 + 198.0911 6249182 165 + 199.0988 4792054.5 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350604.txt b/Eawag/MSBNK-Eawag-EQ00350604.txt new file mode 100644 index 0000000000..9360d15834 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350604.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00350604 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fk9-0900000000-e42d9867165fe1e2bbe8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0493 C6H6N+ 1 92.0495 -2.19 + 93.0571 C6H7N+ 1 93.0573 -1.85 + 115.0542 C9H7+ 1 115.0542 -0.01 + 128.0616 C10H8+ 1 128.0621 -3.36 + 129.0699 C10H9+ 1 129.0699 0.49 + 141.0697 C11H9+ 1 141.0699 -1.2 + 143.0853 C11H11+ 1 143.0855 -1.32 + 152.0619 C12H8+ 1 152.0621 -1.12 + 153.0697 C12H9+ 1 153.0699 -0.88 + 155.073 C11H9N+ 1 155.073 0 + 156.0804 C11H10N+ 1 156.0808 -2.21 + 167.0728 C12H9N+ 1 167.073 -0.76 + 168.0807 C12H10N+ 1 168.0808 -0.54 + 169.0649 C12H9O+ 1 169.0648 0.51 + 169.0884 C12H11N+ 1 169.0886 -0.96 + 170.0962 C12H12N+ 1 170.0964 -1.29 + 180.0801 C13H10N+ 1 180.0808 -3.5 + 181.0756 C12H9N2+ 1 181.076 -2.59 + 184.0754 C12H10NO+ 1 184.0757 -1.51 + 196.0753 C13H10NO+ 1 196.0757 -2.21 + 198.0906 C13H12NO+ 1 198.0913 -3.73 + 199.0991 C13H13NO+ 1 199.0992 -0.54 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 92.0493 1320837.5 56 + 93.0571 961978.6 41 + 115.0542 267173.7 11 + 128.0616 1682441.1 72 + 129.0699 672484.9 28 + 141.0697 1739110.6 74 + 143.0853 2161240.5 93 + 152.0619 4906936.5 211 + 153.0697 13503949 581 + 155.073 1066967.6 45 + 156.0804 704927.2 30 + 167.0728 2488601.2 107 + 168.0807 3967621 170 + 169.0649 367360.8 15 + 169.0884 2826500.8 121 + 170.0962 23210320 999 + 180.0801 351727.3 15 + 181.0756 384075.6 16 + 184.0754 8097698.5 348 + 196.0753 1133082.2 48 + 198.0906 904538.5 38 + 199.0991 2188572 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350605.txt b/Eawag/MSBNK-Eawag-EQ00350605.txt new file mode 100644 index 0000000000..feb1d39caa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350605.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00350605 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-0900000000-abf521d3d2465d1af764 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.71 + 92.0494 C6H6N+ 1 92.0495 -1.03 + 93.0573 C6H7N+ 1 93.0573 -0.29 + 110.0603 C6H8NO+ 1 110.06 2.03 + 115.054 C9H7+ 1 115.0542 -1.93 + 128.0619 C10H8+ 1 128.0621 -1.57 + 129.0699 C10H9+ 1 129.0699 0.02 + 141.0697 C11H9+ 1 141.0699 -0.99 + 143.0855 C11H11+ 1 143.0855 -0.25 + 151.0537 C12H7+ 1 151.0542 -3.29 + 152.0619 C12H8+ 1 152.0621 -1.32 + 153.0697 C12H9+ 1 153.0699 -0.98 + 154.0648 C11H8N+ 1 154.0651 -2.11 + 155.0733 C11H9N+ 1 155.073 2.36 + 156.0806 C11H10N+ 1 156.0808 -1.33 + 167.0727 C12H9N+ 1 167.073 -1.58 + 168.0806 C12H10N+ 1 168.0808 -1.18 + 169.0651 C12H9O+ 1 169.0648 2.05 + 169.0886 C12H11N+ 1 169.0886 0.03 + 170.0962 C12H12N+ 1 170.0964 -1.29 + 179.0602 C12H7N2+ 1 179.0604 -0.98 + 184.0754 C12H10NO+ 1 184.0757 -1.43 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 65.0385 620499 65 + 92.0494 1320953.6 139 + 93.0573 1494819.4 158 + 110.0603 291682.4 30 + 115.054 670562.2 71 + 128.0619 2498393.8 264 + 129.0699 392641.3 41 + 141.0697 3420330.8 362 + 143.0855 892402.9 94 + 151.0537 728199.4 77 + 152.0619 9335206 988 + 153.0697 9430266 999 + 154.0648 285240.7 30 + 155.0733 584556.4 61 + 156.0806 2991446.2 316 + 167.0727 4771954.5 505 + 168.0806 2268066.8 240 + 169.0651 794131.3 84 + 169.0886 2398443.2 254 + 170.0962 5084504 538 + 179.0602 544561.1 57 + 184.0754 7435735.5 787 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350606.txt b/Eawag/MSBNK-Eawag-EQ00350606.txt new file mode 100644 index 0000000000..f06a9f810d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350606.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ00350606 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-0900000000-5d7fb48f93e9c1b7bf48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.05 + 91.0543 C7H7+ 1 91.0542 1.09 + 92.0493 C6H6N+ 1 92.0495 -1.53 + 93.0573 C6H7N+ 1 93.0573 -0.46 + 115.0541 C9H7+ 1 115.0542 -0.67 + 127.054 C10H7+ 1 127.0542 -1.93 + 128.062 C10H8+ 1 128.0621 -0.62 + 129.0695 C10H9+ 1 129.0699 -2.58 + 141.0698 C11H9+ 1 141.0699 -0.88 + 143.0857 C11H11+ 1 143.0855 1.35 + 145.0646 C10H9O+ 1 145.0648 -1.06 + 151.0539 C12H7+ 1 151.0542 -1.88 + 152.0619 C12H8+ 1 152.0621 -1.02 + 153.0571 C11H7N+ 1 153.0573 -1.36 + 153.0699 C12H9+ 1 153.0699 0.12 + 154.065 C11H8N+ 1 154.0651 -0.72 + 156.0806 C11H10N+ 1 156.0808 -0.84 + 166.0647 C12H8N+ 1 166.0651 -2.35 + 167.0727 C12H9N+ 1 167.073 -1.31 + 168.0805 C12H10N+ 1 168.0808 -1.36 + 169.0646 C12H9O+ 1 169.0648 -1.29 + 169.0884 C12H11N+ 1 169.0886 -1.42 + 170.0966 C12H12N+ 1 170.0964 0.77 + 179.0604 C12H7N2+ 1 179.0604 0.13 + 184.0755 C12H10NO+ 1 184.0757 -0.77 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0386 1106697.5 101 + 91.0543 285006.4 26 + 92.0493 905678.6 82 + 93.0573 1621257.8 147 + 115.0541 1754033.6 160 + 127.054 321824.6 29 + 128.062 2238065 204 + 129.0695 278566.9 25 + 141.0698 2989076 272 + 143.0857 268802.5 24 + 145.0646 264778.2 24 + 151.0539 877496.1 80 + 152.0619 10945856 999 + 153.0571 325577.4 29 + 153.0699 3467324.5 316 + 154.065 488962.5 44 + 156.0806 6328136.5 577 + 166.0647 383147.3 34 + 167.0727 5314437 485 + 168.0805 1102411.5 100 + 169.0646 862554.7 78 + 169.0884 1744958.6 159 + 170.0966 874948.1 79 + 179.0604 583355.9 53 + 184.0755 3409783.8 311 +// diff --git a/Eawag/MSBNK-Eawag-EQ00350607.txt b/Eawag/MSBNK-Eawag-EQ00350607.txt new file mode 100644 index 0000000000..f4e2caa42b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00350607.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ00350607 +RECORD_TITLE: Bifenazate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3506 +CH$NAME: Bifenazate +CH$NAME: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O3 +CH$EXACT_MASS: 300.1473925 +CH$SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +CH$IUPAC: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) +CH$LINK: CAS 149877-41-8 +CH$LINK: CHEBI 38660 +CH$LINK: KEGG C18589 +CH$LINK: PUBCHEM CID:176879 +CH$LINK: INCHIKEY VHLKTXFWDRXILV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154052 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 198.091 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ldi-0900000000-a8e710536007ac0d0c3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.48 + 77.0385 C6H5+ 1 77.0386 -1.15 + 91.054 C7H7+ 1 91.0542 -2.43 + 92.0495 C6H6N+ 1 92.0495 -0.04 + 93.0572 C6H7N+ 1 93.0573 -0.7 + 103.0544 C8H7+ 1 103.0542 1.58 + 115.0541 C9H7+ 1 115.0542 -0.81 + 116.0495 C8H6N+ 1 116.0495 0.59 + 126.0466 C10H6+ 1 126.0464 1.76 + 127.0541 C10H7+ 1 127.0542 -1.33 + 128.062 C10H8+ 1 128.0621 -0.62 + 129.0699 C10H9+ 1 129.0699 0.49 + 139.0542 C11H7+ 1 139.0542 -0.53 + 140.0491 C10H6N+ 1 140.0495 -2.64 + 141.0699 C11H9+ 1 141.0699 0.1 + 145.0649 C10H9O+ 1 145.0648 0.83 + 150.0463 C12H6+ 1 150.0464 -0.6 + 151.0543 C12H7+ 1 151.0542 0.35 + 152.0619 C12H8+ 1 152.0621 -0.92 + 153.0566 C11H7N+ 1 153.0573 -4.65 + 154.0648 C11H8N+ 1 154.0651 -1.91 + 155.06 C10H7N2+ 1 155.0604 -2.64 + 156.0806 C11H10N+ 1 156.0808 -0.94 + 166.065 C12H8N+ 1 166.0651 -0.88 + 167.0728 C12H9N+ 1 167.073 -1.12 + 168.0805 C12H10N+ 1 168.0808 -1.9 + 169.0648 C12H9O+ 1 169.0648 0.15 + 169.0878 C12H11N+ 1 169.0886 -4.75 + 179.0601 C12H7N2+ 1 179.0604 -1.74 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 65.0385 1519342.1 162 + 77.0385 501365.3 53 + 91.054 796292.5 84 + 92.0495 288601.3 30 + 93.0572 1471926.4 157 + 103.0544 188218.3 20 + 115.0541 5664240 604 + 116.0495 244728.6 26 + 126.0466 280773.7 29 + 127.0541 855213 91 + 128.062 3555534.5 379 + 129.0699 981377.8 104 + 139.0542 1277827.9 136 + 140.0491 230669.5 24 + 141.0699 1667960.1 177 + 145.0649 632109.6 67 + 150.0463 526808.1 56 + 151.0543 956162.6 102 + 152.0619 9363967 999 + 153.0566 465190.8 49 + 154.0648 623189.8 66 + 155.06 1034611.2 110 + 156.0806 7423759.5 792 + 166.065 1797735.4 191 + 167.0728 3606500.5 384 + 168.0805 730696 77 + 169.0648 937517.4 100 + 169.0878 478173.9 51 + 179.0601 473892.5 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351101.txt b/Eawag/MSBNK-Eawag-EQ00351101.txt new file mode 100644 index 0000000000..6e3e50cd99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351101.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00351101 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-0b84c2273bd5fe3a7651 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.77 + 240.0978 C10H14N3O4+ 1 240.0979 -0.35 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0699 259646.3 14 + 240.0978 17931524 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351102.txt b/Eawag/MSBNK-Eawag-EQ00351102.txt new file mode 100644 index 0000000000..a56055ebf8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351102.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00351102 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-d89ebbddb6e023108c16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.1 + 222.0873 C10H12N3O3+ 1 222.0873 -0.24 + 240.0978 C10H14N3O4+ 1 240.0979 -0.47 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 1881214.9 85 + 222.0873 2063833.4 93 + 240.0978 22030790 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351103.txt b/Eawag/MSBNK-Eawag-EQ00351103.txt new file mode 100644 index 0000000000..8fa0ecc620 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351103.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00351103 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-1090000000-9af2e0968a5397a5c45a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.37 + 132.0807 C9H10N+ 1 132.0808 -0.89 + 159.092 C10H11N2+ 1 159.0917 2.27 + 161.0707 C9H9N2O+ 1 161.0709 -1.27 + 205.0842 C10H11N3O2+ 1 205.0846 -1.71 + 208.0718 C9H10N3O3+ 1 208.0717 0.43 + 222.0872 C10H12N3O3+ 1 222.0873 -0.38 + 223.0952 C10H13N3O3+ 1 223.0951 0.32 + 240.0978 C10H14N3O4+ 1 240.0979 -0.35 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0699 2904695.5 350 + 132.0807 219495.2 26 + 159.092 286145.5 34 + 161.0707 304829.8 36 + 205.0842 137385.1 16 + 208.0718 252957.8 30 + 222.0872 8286168 999 + 223.0952 1182345.6 142 + 240.0978 7305268 880 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351104.txt b/Eawag/MSBNK-Eawag-EQ00351104.txt new file mode 100644 index 0000000000..ab6823fc31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351104.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00351104 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-4390000000-f56c89d97b243687f94f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.43 + 104.0498 C7H6N+ 1 104.0495 3.28 + 105.0699 C8H9+ 1 105.0699 0.11 + 118.0651 C8H8N+ 1 118.0651 -0.08 + 130.065 C9H8N+ 1 130.0651 -1.17 + 132.0807 C9H10N+ 1 132.0808 -0.89 + 134.0603 C8H8NO+ 1 134.06 1.73 + 135.0556 C7H7N2O+ 1 135.0553 1.98 + 149.0222 C6H3N3O2+ 1 149.022 1.28 + 161.0706 C9H9N2O+ 1 161.0709 -2.12 + 205.0844 C10H11N3O2+ 1 205.0846 -0.67 + 208.0716 C9H10N3O3+ 1 208.0717 -0.15 + 222.0874 C10H12N3O3+ 1 222.0873 0.38 + 223.0954 C10H13N3O3+ 1 223.0951 0.93 + 240.0979 C10H14N3O4+ 1 240.0979 0.1 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0699 2150940.8 993 + 104.0498 87194.7 40 + 105.0699 199724.3 92 + 118.0651 87361.8 40 + 130.065 196395.8 90 + 132.0807 349988.9 161 + 134.0603 59686 27 + 135.0556 89922.3 41 + 149.0222 124225.9 57 + 161.0706 394934.8 182 + 205.0844 254817.7 117 + 208.0716 1173275.4 541 + 222.0874 2162955 999 + 223.0954 670325.4 309 + 240.0979 470276.6 217 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351105.txt b/Eawag/MSBNK-Eawag-EQ00351105.txt new file mode 100644 index 0000000000..1ce0a51069 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351105.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ00351105 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-7940000000-4af9507142e33ad0f291 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.81 + 57.0699 C4H9+ 1 57.0699 0.43 + 59.0493 C3H7O+ 1 59.0491 2.44 + 65.0385 C5H5+ 1 65.0386 -0.45 + 79.0544 C6H7+ 1 79.0542 1.7 + 80.0495 C5H6N+ 1 80.0495 0.81 + 81.07 C6H9+ 1 81.0699 1.01 + 91.0543 C7H7+ 1 91.0542 1.01 + 93.0699 C7H9+ 1 93.0699 0.48 + 94.0655 C6H8N+ 1 94.0651 3.45 + 95.0493 C6H7O+ 1 95.0491 1.33 + 103.0543 C8H7+ 1 103.0542 0.6 + 104.0497 C7H6N+ 1 104.0495 2.11 + 105.0449 C6H5N2+ 1 105.0447 1.77 + 105.07 C8H9+ 1 105.0699 0.84 + 108.0809 C7H10N+ 1 108.0808 0.93 + 116.0496 C8H6N+ 1 116.0495 1.37 + 118.0653 C8H8N+ 1 118.0651 1.34 + 119.0607 C7H7N2+ 1 119.0604 2.37 + 120.0809 C8H10N+ 1 120.0808 0.67 + 130.0652 C9H8N+ 1 130.0651 0.71 + 132.0685 C8H8N2+ 1 132.0682 2.02 + 134.0605 C8H8NO+ 1 134.06 3.09 + 143.0609 C9H7N2+ 1 143.0604 3.33 + 149.0711 C8H9N2O+ 1 149.0709 1.1 + 159.0917 C10H11N2+ 1 159.0917 0.07 + 161.0706 C9H9N2O+ 1 161.0709 -1.93 + 178.0735 C9H10N2O2+ 1 178.0737 -1.01 + 190.0616 C9H8N3O2+ 2 190.0611 2.78 + 208.0717 C9H10N3O3+ 1 208.0717 0.14 + 222.087 C10H12N3O3+ 1 222.0873 -1.61 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.0385 59103.7 26 + 57.0699 2199070.8 999 + 59.0493 187633.1 85 + 65.0385 57676.6 26 + 79.0544 364700 165 + 80.0495 104452.5 47 + 81.07 74081 33 + 91.0543 328498.5 149 + 93.0699 112311.4 51 + 94.0655 140669.7 63 + 95.0493 140859.2 63 + 103.0543 210944.6 95 + 104.0497 191311.1 86 + 105.0449 93562.4 42 + 105.07 375642.9 170 + 108.0809 108572.1 49 + 116.0496 185336.8 84 + 118.0653 230956.3 104 + 119.0607 262597.8 119 + 120.0809 101287.6 46 + 130.0652 366859 166 + 132.0685 163737.7 74 + 134.0605 168202.6 76 + 143.0609 144690.8 65 + 149.0711 118460.4 53 + 159.0917 331148.3 150 + 161.0706 359838.5 163 + 178.0735 717589.5 325 + 190.0616 147947.2 67 + 208.0717 1692604.4 768 + 222.087 255745.3 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351106.txt b/Eawag/MSBNK-Eawag-EQ00351106.txt new file mode 100644 index 0000000000..f30b467485 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351106.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ00351106 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a7i-7900000000-f73a56908114013e02d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.35 + 57.0699 C4H9+ 1 57.0699 -0.1 + 59.0492 C3H7O+ 1 59.0491 0.96 + 65.0388 C5H5+ 1 65.0386 3.89 + 67.0544 C5H7+ 1 67.0542 3.06 + 79.0542 C6H7+ 1 79.0542 -0.62 + 80.0497 C5H6N+ 1 80.0495 3.2 + 81.0701 C6H9+ 1 81.0699 2.23 + 90.034 C6H4N+ 1 90.0338 1.67 + 91.0419 C6H5N+ 1 91.0417 2.96 + 91.054 C7H7+ 1 91.0542 -2.6 + 92.0496 C6H6N+ 1 92.0495 1.48 + 93.0698 C7H9+ 1 93.0699 -1.16 + 94.0651 C6H8N+ 1 94.0651 0.21 + 95.0491 C6H7O+ 1 95.0491 -0.83 + 104.0494 C7H6N+ 1 104.0495 -0.97 + 105.0698 C8H9+ 1 105.0699 -0.9 + 106.0652 C7H8N+ 1 106.0651 1.01 + 117.0576 C8H7N+ 1 117.0573 2.79 + 118.0653 C8H8N+ 1 118.0651 1.66 + 119.0604 C7H7N2+ 1 119.0604 0.39 + 130.0651 C9H8N+ 1 130.0651 -0.12 + 131.0732 C9H9N+ 1 131.073 1.53 + 132.0806 C9H10N+ 1 132.0808 -1.24 + 134.0601 C8H8NO+ 1 134.06 0.36 + 142.0525 C9H6N2+ 1 142.0525 -0.53 + 143.0607 C9H7N2+ 1 143.0604 2.59 + 144.0681 C9H8N2+ 1 144.0682 -0.91 + 144.081 C10H10N+ 1 144.0808 1.61 + 159.092 C10H11N2+ 1 159.0917 1.99 + 161.0708 C9H9N2O+ 1 161.0709 -1.08 + 178.0737 C9H10N2O2+ 1 178.0737 0.37 + 208.0714 C9H10N3O3+ 1 208.0717 -1.33 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 53.0386 86701.9 65 + 57.0699 1319242.2 999 + 59.0492 140001 106 + 65.0388 141716.4 107 + 67.0544 101564.1 76 + 79.0542 405469.3 307 + 80.0497 119225.8 90 + 81.0701 123271.3 93 + 90.034 72834.9 55 + 91.0419 130549.5 98 + 91.054 429134.1 324 + 92.0496 158194.7 119 + 93.0698 81354.6 61 + 94.0651 129607.9 98 + 95.0491 215456.5 163 + 104.0494 211061.5 159 + 105.0698 245771.5 186 + 106.0652 185946.7 140 + 117.0576 229306.6 173 + 118.0653 196272.9 148 + 119.0604 196947.4 149 + 130.0651 373665.2 282 + 131.0732 176270.7 133 + 132.0806 1100010.8 832 + 134.0601 98393 74 + 142.0525 61628.2 46 + 143.0607 120431 91 + 144.0681 80568.1 61 + 144.081 75819.1 57 + 159.092 111418.1 84 + 161.0708 95342.6 72 + 178.0737 1055293.1 799 + 208.0714 401713.8 304 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351107.txt b/Eawag/MSBNK-Eawag-EQ00351107.txt new file mode 100644 index 0000000000..bbab7094c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351107.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ00351107 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lr-5900000000-b9eb3d1ccf36920b2518 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.78 + 53.0387 C4H5+ 1 53.0386 2.64 + 57.0697 C4H9+ 1 57.0699 -2.24 + 63.023 C5H3+ 1 63.0229 1.75 + 65.0385 C5H5+ 1 65.0386 -0.56 + 78.0466 C6H6+ 1 78.0464 1.95 + 79.0542 C6H7+ 1 79.0542 -0.04 + 80.0496 C5H6N+ 1 80.0495 2.05 + 81.07 C6H9+ 1 81.0699 1.76 + 89.0386 C7H5+ 1 89.0386 0.31 + 91.0541 C7H7+ 1 91.0542 -1.09 + 92.0494 C6H6N+ 1 92.0495 -0.34 + 93.0575 C6H7N+ 1 93.0573 1.82 + 95.0492 C6H7O+ 1 95.0491 0.29 + 103.0543 C8H7+ 1 103.0542 0.97 + 104.0494 C7H6N+ 1 104.0495 -0.82 + 105.0446 C6H5N2+ 1 105.0447 -1.07 + 105.07 C8H9+ 1 105.0699 1.42 + 115.0542 C9H7+ 1 115.0542 -0.37 + 116.0494 C8H6N+ 1 116.0495 -0.47 + 117.0574 C8H7N+ 1 117.0573 0.44 + 130.0653 C9H8N+ 1 130.0651 1.17 + 132.0807 C9H10N+ 1 132.0808 -0.55 + 142.0528 C9H6N2+ 1 142.0525 1.94 + 178.0737 C9H10N2O2+ 1 178.0737 0.02 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 51.023 92577 52 + 53.0387 206265.9 116 + 57.0697 330572.2 186 + 63.023 170722.9 96 + 65.0385 280633.7 158 + 78.0466 76465.2 43 + 79.0542 465145.7 262 + 80.0496 92578.9 52 + 81.07 72742.3 41 + 89.0386 229675.7 129 + 91.0541 358515.4 202 + 92.0494 56505.8 31 + 93.0575 112451.4 63 + 95.0492 330514.4 186 + 103.0543 369124.9 208 + 104.0494 215484.3 121 + 105.0446 235276.2 132 + 105.07 120823 68 + 115.0542 258519.4 145 + 116.0494 278028 156 + 117.0574 725094.7 409 + 130.0653 297993.1 168 + 132.0807 1770124.1 999 + 142.0528 81144.8 45 + 178.0737 85840.5 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351108.txt b/Eawag/MSBNK-Eawag-EQ00351108.txt new file mode 100644 index 0000000000..f3308d8b88 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351108.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00351108 +RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3511 +CH$NAME: Butralin +CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21N3O4 +CH$EXACT_MASS: 295.1532062 +CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 +CH$LINK: CAS 12676-07-2 +CH$LINK: CHEBI 81847 +CH$LINK: KEGG C18582 +CH$LINK: PUBCHEM CID:36565 +CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33600 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min +MS$FOCUSED_ION: BASE_PEAK 296.1602 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9600000000-cbb6bcfa97862edd73b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.3 + 52.0183 C3H2N+ 1 52.0182 2.42 + 53.0385 C4H5+ 1 53.0386 -2.11 + 57.07 C4H9+ 1 57.0699 1.97 + 63.023 C5H3+ 1 63.0229 1.02 + 65.0386 C5H5+ 1 65.0386 -0.21 + 66.0466 C5H6+ 1 66.0464 2.26 + 77.0385 C6H5+ 1 77.0386 -1.35 + 79.0542 C6H7+ 1 79.0542 0.05 + 89.0386 C7H5+ 1 89.0386 -0.21 + 90.0465 C7H6+ 1 90.0464 0.71 + 91.0542 C7H7+ 1 91.0542 0.08 + 92.0496 C6H6N+ 1 92.0495 1.07 + 95.0491 C6H7O+ 1 95.0491 -0.43 + 103.0543 C8H7+ 1 103.0542 0.68 + 104.0497 C7H6N+ 1 104.0495 1.74 + 105.0448 C6H5N2+ 1 105.0447 0.6 + 115.0543 C9H7+ 1 115.0542 0.5 + 117.0574 C8H7N+ 1 117.0573 0.51 + 130.0651 C9H8N+ 1 130.0651 0.12 + 132.0809 C9H10N+ 1 132.0808 1.3 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 51.023 157657 169 + 52.0183 47844.1 51 + 53.0385 234462.4 251 + 57.07 75877.6 81 + 63.023 169504 182 + 65.0386 368584.1 396 + 66.0466 76515.5 82 + 77.0385 241259.5 259 + 79.0542 387802.8 416 + 89.0386 409765.6 440 + 90.0465 215005.1 231 + 91.0542 400564 430 + 92.0496 86778.8 93 + 95.0491 498071.9 535 + 103.0543 287559.5 308 + 104.0497 155638.9 167 + 105.0448 232185.4 249 + 115.0543 314497.2 337 + 117.0574 929740.2 999 + 130.0651 193466 207 + 132.0809 236529 254 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351601.txt b/Eawag/MSBNK-Eawag-EQ00351601.txt new file mode 100644 index 0000000000..26433a58d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351601.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00351601 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-21fd12a5ec4cc0989f2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.9663 C5H4Cl2NO+ 1 163.9664 -1.01 + 173.9508 C6H2Cl2NO+ 1 173.9508 0.16 + 191.9613 C6H4Cl2NO2+ 1 191.9614 -0.39 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 163.9663 1268417.5 50 + 173.9508 945112.3 37 + 191.9613 24871954 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351602.txt b/Eawag/MSBNK-Eawag-EQ00351602.txt new file mode 100644 index 0000000000..52180cef50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351602.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00351602 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-9ba33ef6bd3a9369990a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.9664 C5H4Cl2NO+ 1 163.9664 -0.17 + 191.9613 C6H4Cl2NO2+ 1 191.9614 -0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 163.9664 2397289 114 + 191.9613 20851216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351603.txt b/Eawag/MSBNK-Eawag-EQ00351603.txt new file mode 100644 index 0000000000..8eed1f06a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351603.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00351603 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-0900000000-e8e24394bbf783cb1ec1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.9898 C5H3ClNO+ 1 127.9898 0.25 + 163.9665 C5H4Cl2NO+ 1 163.9664 0.11 + 173.9508 C6H2Cl2NO+ 1 173.9508 0.25 + 191.9614 C6H4Cl2NO2+ 1 191.9614 0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 127.9898 195388.3 17 + 163.9665 11389842 999 + 173.9508 354322.6 31 + 191.9614 11160143 978 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351604.txt b/Eawag/MSBNK-Eawag-EQ00351604.txt new file mode 100644 index 0000000000..22e452b001 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351604.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00351604 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-e28ac1a0eebda0b156ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.9793 C5HClN+ 1 109.9792 0.59 + 127.9898 C5H3ClNO+ 1 127.9898 -0.04 + 145.956 C5H2Cl2N+ 1 145.9559 1.05 + 163.9664 C5H4Cl2NO+ 1 163.9664 0.02 + 191.9613 C6H4Cl2NO2+ 1 191.9614 -0.08 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 109.9793 934700.9 60 + 127.9898 413599.6 26 + 145.956 2426270.2 158 + 163.9664 15334445 999 + 191.9613 2382443.5 155 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351605.txt b/Eawag/MSBNK-Eawag-EQ00351605.txt new file mode 100644 index 0000000000..dcf6363fdc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351605.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00351605 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-7e550c11d4123fbba410 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.45 + 72.984 C3H2Cl+ 1 72.984 0.19 + 84.984 C4H2Cl+ 1 84.984 0.12 + 99.9949 C4H3ClN+ 1 99.9949 0.44 + 109.9793 C5HClN+ 1 109.9792 0.73 + 127.9898 C5H3ClNO+ 1 127.9898 0.31 + 145.956 C5H2Cl2N+ 1 145.9559 0.63 + 163.9664 C5H4Cl2NO+ 1 163.9664 0.02 + 191.9612 C6H4Cl2NO2+ 1 191.9614 -1.03 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 61.9792 191928.9 15 + 72.984 248910.6 19 + 84.984 486282.7 38 + 99.9949 237668.2 18 + 109.9793 5688533.5 448 + 127.9898 1322494.1 104 + 145.956 6203782 488 + 163.9664 12680538 999 + 191.9612 334437.1 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351606.txt b/Eawag/MSBNK-Eawag-EQ00351606.txt new file mode 100644 index 0000000000..dad576854f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351606.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00351606 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-6c7b9a0fef2647862ce8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.38 + 72.984 C3H2Cl+ 1 72.984 0.51 + 75.0104 C5HN+ 1 75.0104 0.16 + 84.984 C4H2Cl+ 1 84.984 0.84 + 92.0131 C5H2NO+ 1 92.0131 -0.04 + 99.9949 C4H3ClN+ 1 99.9949 0.59 + 109.9793 C5HClN+ 1 109.9792 0.73 + 118.945 C4HCl2+ 1 118.945 -0.07 + 127.9899 C5H3ClNO+ 1 127.9898 0.67 + 145.956 C5H2Cl2N+ 1 145.9559 0.84 + 163.9665 C5H4Cl2NO+ 1 163.9664 0.3 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.9792 746215.4 61 + 72.984 437715.7 35 + 75.0104 409053.8 33 + 84.984 946510.5 77 + 92.0131 208482.6 17 + 99.9949 390995.5 32 + 109.9793 12191465 999 + 118.945 154608.2 12 + 127.9899 2148123.8 176 + 145.956 5753317 471 + 163.9665 5871479 481 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351607.txt b/Eawag/MSBNK-Eawag-EQ00351607.txt new file mode 100644 index 0000000000..0baf8b462b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351607.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00351607 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3900000000-c6171e9383b92a77c60f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.57 + 72.984 C3H2Cl+ 1 72.984 0.51 + 75.0104 C5HN+ 1 75.0104 0.06 + 84.984 C4H2Cl+ 1 84.984 0.75 + 99.9949 C4H3ClN+ 1 99.9949 0.82 + 109.9793 C5HClN+ 1 109.9792 0.66 + 118.9451 C4HCl2+ 1 118.945 0.64 + 127.9898 C5H3ClNO+ 1 127.9898 0.37 + 145.956 C5H2Cl2N+ 1 145.9559 0.63 + 163.9666 C5H4Cl2NO+ 1 163.9664 0.85 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 61.9792 2532077.8 147 + 72.984 425056.4 24 + 75.0104 3942725.2 229 + 84.984 1206001.8 70 + 99.9949 380347.1 22 + 109.9793 17180868 999 + 118.9451 667469.7 38 + 127.9898 1972311.1 114 + 145.956 1484101.2 86 + 163.9666 686864.9 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351608.txt b/Eawag/MSBNK-Eawag-EQ00351608.txt new file mode 100644 index 0000000000..f38f1ffc48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351608.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00351608 +RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3516 +CH$NAME: Clopyralid +CH$NAME: 3,6-dichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl2NO2 +CH$EXACT_MASS: 190.9540837 +CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) +CH$LINK: CAS 1702-17-6 +CH$LINK: CHEBI 62961 +CH$LINK: KEGG C18779 +CH$LINK: PUBCHEM CID:15553 +CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14797 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.094 min +MS$FOCUSED_ION: BASE_PEAK 191.9615 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-9600000000-2e4a5a53ff8653f9dce8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.57 + 75.0104 C5HN+ 1 75.0104 0.06 + 76.0182 C5H2N+ 1 76.0182 0.41 + 83.9762 C4HCl+ 1 83.9761 0.81 + 84.984 C4H2Cl+ 1 84.984 0.39 + 99.9948 C4H3ClN+ 1 99.9949 -1.01 + 109.9793 C5HClN+ 1 109.9792 0.66 + 118.945 C4HCl2+ 1 118.945 0.45 + 127.9899 C5H3ClNO+ 1 127.9898 0.73 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 61.9792 3618358 344 + 75.0104 10478181 999 + 76.0182 395187.2 37 + 83.9762 1934916.6 184 + 84.984 600975.8 57 + 99.9948 132326.2 12 + 109.9793 10292499 981 + 118.945 696713.2 66 + 127.9899 750017.1 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351701.txt b/Eawag/MSBNK-Eawag-EQ00351701.txt new file mode 100644 index 0000000000..ebec0f97a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351701.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00351701 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0090000000-6116d4a0a787a623b4fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.0762 C9H12NO4+ 1 198.0761 0.39 + 226.1073 C11H16NO4+ 1 226.1074 -0.59 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 198.0762 2995098.8 27 + 226.1073 110485280 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351702.txt b/Eawag/MSBNK-Eawag-EQ00351702.txt new file mode 100644 index 0000000000..980c7b9349 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351702.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00351702 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0590000000-536e1b9421eb8d496885 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0341 C7H6NO3+ 1 152.0342 -1.08 + 152.0705 C8H10NO2+ 1 152.0706 -0.44 + 180.1018 C10H14NO2+ 1 180.1019 -0.82 + 198.076 C9H12NO4+ 1 198.0761 -0.53 + 208.0968 C11H14NO3+ 1 208.0968 0.04 + 226.1072 C11H16NO4+ 1 226.1074 -0.86 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 152.0341 1453977.1 24 + 152.0705 4304846.5 73 + 180.1018 25349540 432 + 198.076 9557400 162 + 208.0968 4997722 85 + 226.1072 58609288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351703.txt b/Eawag/MSBNK-Eawag-EQ00351703.txt new file mode 100644 index 0000000000..4a55f442d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351703.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00351703 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ue9-0900000000-590509628375cb8c5e1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0443 C6H6NO+ 1 108.0444 -0.68 + 124.0392 C6H6NO2+ 1 124.0393 -1.07 + 152.0349 C7H6NO3+ 1 152.0342 4.24 + 152.0705 C8H10NO2+ 1 152.0706 -0.74 + 153.0782 C8H11NO2+ 1 153.0784 -1.51 + 154.0862 C8H12NO2+ 1 154.0863 -0.4 + 180.1017 C10H14NO2+ 1 180.1019 -0.91 + 182.1172 C10H16NO2+ 1 182.1176 -1.8 + 198.076 C9H12NO4+ 1 198.0761 -0.3 + 208.097 C11H14NO3+ 1 208.0968 0.85 + 226.1074 C11H16NO4+ 1 226.1074 0.22 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 108.0443 2177270 55 + 124.0392 9433355 241 + 152.0349 5767963.5 147 + 152.0705 38952744 999 + 153.0782 2562178.5 65 + 154.0862 1304273.2 33 + 180.1017 29517168 757 + 182.1172 659250.4 16 + 198.076 5727399.5 146 + 208.097 1357359.8 34 + 226.1074 6006001.5 154 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351704.txt b/Eawag/MSBNK-Eawag-EQ00351704.txt new file mode 100644 index 0000000000..8fc340bef2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351704.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00351704 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fk9-0900000000-0d9b04948dacb7319e97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0444 C6H6NO+ 1 108.0444 0.02 + 124.0392 C6H6NO2+ 1 124.0393 -0.52 + 152.0706 C8H10NO2+ 1 152.0706 -0.23 + 154.0864 C8H12NO2+ 1 154.0863 0.79 + 180.102 C10H14NO2+ 1 180.1019 0.45 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 108.0444 4798175.5 120 + 124.0392 39783044 999 + 152.0706 32843780 824 + 154.0864 405318.8 10 + 180.102 5552570 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351705.txt b/Eawag/MSBNK-Eawag-EQ00351705.txt new file mode 100644 index 0000000000..2286c4ab4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351705.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00351705 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-aed7c9021d8a46de8c63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0494 C5H6N+ 1 80.0495 -0.52 + 81.0333 C5H5O+ 1 81.0335 -2.08 + 97.0283 C5H5O2+ 1 97.0284 -0.99 + 106.0288 C6H4NO+ 1 106.0287 0.73 + 108.0443 C6H6NO+ 1 108.0444 -0.61 + 109.0284 C6H5O2+ 1 109.0284 0.21 + 124.0392 C6H6NO2+ 1 124.0393 -0.52 + 125.0471 C6H7NO2+ 1 125.0471 -0.5 + 152.0706 C8H10NO2+ 1 152.0706 0.27 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 80.0494 3570432 62 + 81.0333 779074.1 13 + 97.0283 1244826.1 21 + 106.0288 832624.9 14 + 108.0443 5201980 90 + 109.0284 793543.9 13 + 124.0392 57299428 999 + 125.0471 1040246.3 18 + 152.0706 9514246 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351706.txt b/Eawag/MSBNK-Eawag-EQ00351706.txt new file mode 100644 index 0000000000..0c5e9c39ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351706.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00351706 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2900000000-39b6c0592cecbd7b82bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.77 + 68.0494 C4H6N+ 1 68.0495 -1.51 + 78.0338 C5H4N+ 1 78.0338 -0.26 + 80.0132 C4H2NO+ 1 80.0131 0.92 + 80.0495 C5H6N+ 1 80.0495 -0.24 + 81.0335 C5H5O+ 1 81.0335 -0.01 + 96.0442 C5H6NO+ 1 96.0444 -1.72 + 97.0284 C5H5O2+ 1 97.0284 0.43 + 106.0288 C6H4NO+ 1 106.0287 0.37 + 108.0444 C6H6NO+ 1 108.0444 -0.33 + 124.0392 C6H6NO2+ 1 124.0393 -0.52 + 152.0708 C8H10NO2+ 1 152.0706 0.97 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0386 1881471.4 30 + 68.0494 715421.9 11 + 78.0338 669114.5 10 + 80.0132 645947.8 10 + 80.0495 6412100.5 104 + 81.0335 1817863.9 29 + 96.0442 2805268.5 45 + 97.0284 5593939.5 91 + 106.0288 2499043.2 40 + 108.0444 5516627.5 89 + 124.0392 61281212 999 + 152.0708 1751512.1 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351707.txt b/Eawag/MSBNK-Eawag-EQ00351707.txt new file mode 100644 index 0000000000..86a8f0beba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351707.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00351707 +RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3517 +CH$NAME: Diethofencarb +CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.1470582 +CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) +CH$LINK: CAS 93366-39-3 +CH$LINK: CHEBI 4520 +CH$LINK: KEGG C11077 +CH$LINK: PUBCHEM CID:91742 +CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82840 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.416 min +MS$FOCUSED_ION: BASE_PEAK 226.1072 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ea-9500000000-19ad33eb24bfb1ddcaf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.21 + 53.0386 C4H5+ 1 53.0386 0.34 + 68.0493 C4H6N+ 1 68.0495 -1.95 + 79.018 C5H3O+ 1 79.0178 1.61 + 80.0131 C4H2NO+ 1 80.0131 -0.23 + 80.0495 C5H6N+ 1 80.0495 -0.24 + 81.0335 C5H5O+ 1 81.0335 -0.2 + 96.0443 C5H6NO+ 1 96.0444 -0.69 + 97.0284 C5H5O2+ 1 97.0284 -0.04 + 106.0287 C6H4NO+ 1 106.0287 -0.42 + 108.0443 C6H6NO+ 1 108.0444 -0.76 + 124.0393 C6H6NO2+ 1 124.0393 -0.21 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 51.0229 1355161.5 85 + 53.0386 4717956.5 296 + 68.0493 1213065.5 76 + 79.018 1952106.4 122 + 80.0131 4767115.5 299 + 80.0495 8382909 525 + 81.0335 1700326 106 + 96.0443 3701760 232 + 97.0284 10567087 663 + 106.0287 5111712 320 + 108.0443 1656311.9 103 + 124.0393 15921984 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351801.txt b/Eawag/MSBNK-Eawag-EQ00351801.txt new file mode 100644 index 0000000000..2ef891b032 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351801.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00351801 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-0b7028d6913e5b84c338 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0147 C7H3F2O+ 2 141.0146 0.17 + 158.0413 C7H6F2NO+ 2 158.0412 0.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 141.0147 661147.9 13 + 158.0413 50451128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351802.txt b/Eawag/MSBNK-Eawag-EQ00351802.txt new file mode 100644 index 0000000000..3b8cead0c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351802.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00351802 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-14cd5877a4f22f294164 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0148 C7H3F2O+ 2 141.0146 0.82 + 158.0413 C7H6F2NO+ 2 158.0412 0.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 141.0148 6285993.5 123 + 158.0413 50707188 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351803.txt b/Eawag/MSBNK-Eawag-EQ00351803.txt new file mode 100644 index 0000000000..9ab7852148 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351803.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00351803 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4l-0900000000-00b046454df8edc1824f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0308 C7H4F2N+ 1 140.0306 1.2 + 141.0147 C7H3F2O+ 2 141.0146 0.49 + 158.0413 C7H6F2NO+ 2 158.0412 0.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0308 497938.3 16 + 141.0147 29183116 976 + 158.0413 29861456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351804.txt b/Eawag/MSBNK-Eawag-EQ00351804.txt new file mode 100644 index 0000000000..a86b1a3f35 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351804.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00351804 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-0dea1d2f32238e72481e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0308 C7H4F2N+ 1 140.0306 1.2 + 141.0147 C7H3F2O+ 2 141.0146 0.71 + 158.0413 C7H6F2NO+ 2 158.0412 0.6 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0308 1203308.4 25 + 141.0147 47026416 999 + 158.0413 9241012 196 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351805.txt b/Eawag/MSBNK-Eawag-EQ00351805.txt new file mode 100644 index 0000000000..5e77afe5d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351805.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00351805 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-1bbe1a7aaae4caba3fe4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.91 + 140.0308 C7H4F2N+ 1 140.0306 1.09 + 141.0148 C7H3F2O+ 2 141.0146 1.14 + 141.0256 C6H3F2N2+ 1 141.0259 -2.02 + 158.0413 C7H6F2NO+ 2 158.0412 0.79 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.023 536872.8 10 + 140.0308 1458542.5 28 + 141.0148 50602372 999 + 141.0256 4133012 81 + 158.0413 2029211 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351806.txt b/Eawag/MSBNK-Eawag-EQ00351806.txt new file mode 100644 index 0000000000..2e2b37cba1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351806.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00351806 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-ff94566de7ad128079ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.07 + 111.0242 C6H4FO+ 2 111.0241 1.04 + 113.0198 C6H3F2+ 1 113.0197 0.69 + 131.0304 C6H5F2O+ 2 131.0303 0.46 + 140.0307 C7H4F2N+ 1 140.0306 0.43 + 141.0146 C7H3F2O+ 2 141.0146 -0.27 + 141.0258 C6H3F2N2+ 1 141.0259 -0.5 + 148.0306 C12H4+ 1 148.0308 -0.99 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.0229 2975594 77 + 111.0242 1425575.1 37 + 113.0198 1486501.4 38 + 131.0304 1516354.1 39 + 140.0307 1071354.6 27 + 141.0146 38250804 999 + 141.0258 10688069 279 + 148.0306 1091998.8 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351807.txt b/Eawag/MSBNK-Eawag-EQ00351807.txt new file mode 100644 index 0000000000..f6025df5b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351807.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00351807 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-6900000000-9414648ccb7d70fe76cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 -0.13 + 63.0229 C5H3+ 1 63.0229 0.19 + 74.0152 C6H2+ 1 74.0151 1.03 + 75.0229 C6H3+ 1 75.0229 0.03 + 93.0136 C6H2F+ 1 93.0135 0.77 + 98.9996 F2HN2O2+ 2 99.0001 -4.55 + 100.0182 C7H2N+ 1 100.0182 0.29 + 111.0241 C6H4FO+ 2 111.0241 0.49 + 113.0197 C6H3F2+ 1 113.0197 0.09 + 131.0304 C6H5F2O+ 2 131.0303 0.57 + 141.0149 C7H3F2O+ 2 141.0146 1.46 + 141.0261 C6H3F2N2+ 1 141.0259 1.66 + 148.0307 C12H4+ 1 148.0308 -0.58 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 62.0151 943984.3 58 + 63.0229 16047363 999 + 74.0152 427210.5 26 + 75.0229 511885.3 31 + 93.0136 1598077.8 99 + 98.9996 688448.1 42 + 100.0182 2108479 131 + 111.0241 1776770.2 110 + 113.0197 3896580.2 242 + 131.0304 2038470.2 126 + 141.0149 7583908 472 + 141.0261 11553543 719 + 148.0307 659149.4 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351808.txt b/Eawag/MSBNK-Eawag-EQ00351808.txt new file mode 100644 index 0000000000..8b24ca5182 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351808.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00351808 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9200000000-409cc3d088ba4c77eae5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1.14 + 61.0073 C5H+ 1 61.0073 0.17 + 62.0151 C5H2+ 1 62.0151 0.54 + 63.0229 C5H3+ 1 63.0229 0.37 + 72.984 C3H2Cl+ 1 72.984 1.03 + 74.0151 C6H2+ 1 74.0151 0 + 75.0229 C6H3+ 1 75.0229 0.23 + 93.0136 C6H2F+ 1 93.0135 1.01 + 98.9998 F2HN2O2+ 2 99.0001 -2.24 + 99.0103 C7HN+ 1 99.0104 -0.91 + 100.0182 C7H2N+ 1 100.0182 0.29 + 111.0242 C6H4FO+ 2 111.0241 0.84 + 113.0197 C6H3F2+ 1 113.0197 0.09 + 131.0305 C6H5F2O+ 2 131.0303 1.51 + 141.0257 C6H3F2N2+ 1 141.0259 -1.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0136 429911.9 16 + 61.0073 672831.5 26 + 62.0151 3030926.5 117 + 63.0229 25760290 999 + 72.984 472823.8 18 + 74.0151 1971114.1 76 + 75.0229 989867.3 38 + 93.0136 3323231.8 128 + 98.9998 720143.2 27 + 99.0103 940269.7 36 + 100.0182 3079987.2 119 + 111.0242 693977.9 26 + 113.0197 2080912.4 80 + 131.0305 824366 31 + 141.0257 3412133.2 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351809.txt b/Eawag/MSBNK-Eawag-EQ00351809.txt new file mode 100644 index 0000000000..99aa43f969 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351809.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00351809 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.176 min +MS$FOCUSED_ION: BASE_PEAK 311.0397 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0393 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135662558.53 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-b2b6f7fb6adec9b29480 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 0.33 + 61.0073 C5H+ 1 61.0073 0.61 + 62.0151 C5H2+ 1 62.0151 0.61 + 63.023 C5H3+ 1 63.0229 0.55 + 72.984 C3H2Cl+ 1 72.984 0.19 + 74.0151 C6H2+ 1 74.0151 0.42 + 75.023 C6H3+ 1 75.0229 0.33 + 92.0058 C6HF+ 1 92.0057 0.98 + 93.0136 C6H2F+ 1 93.0135 1.18 + 99.0003 F2HN2O2+ 2 99.0001 2.54 + 99.0104 C7HN+ 1 99.0104 0.32 + 100.0183 C7H2N+ 1 100.0182 0.75 + 113.0198 C6H3F2+ 1 113.0197 0.9 + 141.0259 C6H3F2N2+ 1 141.0259 0.25 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0135 723322.8 31 + 61.0073 1584906.5 69 + 62.0151 5961965 263 + 63.023 22625076 999 + 72.984 801708.8 35 + 74.0151 4527681 199 + 75.023 975328.3 43 + 92.0058 808237.1 35 + 93.0136 2522895 111 + 99.0003 440661.7 19 + 99.0104 1883646 83 + 100.0183 1643547.6 72 + 113.0198 475582 20 + 141.0259 468631.6 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351851.txt b/Eawag/MSBNK-Eawag-EQ00351851.txt new file mode 100644 index 0000000000..a4cca911fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351851.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00351851 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4r-0970000000-1b67521051bb15faf0af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0212 C6H3F2- 1 113.0208 3.4 + 151.0067 C7H4ClN2- 2 151.0068 -1.28 + 156.0266 C7H4F2NO- 2 156.0266 -0.27 + 289.0185 C14H7ClFN2O2- 1 289.0186 -0.12 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 113.0212 126162.5 20 + 151.0067 965495.8 160 + 156.0266 6016848.5 999 + 289.0185 5586130.5 927 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351852.txt b/Eawag/MSBNK-Eawag-EQ00351852.txt new file mode 100644 index 0000000000..056a8ede2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351852.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00351852 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0w29-0900000000-6d59625056cce261d98a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0209 C6H3F2- 1 113.0208 0.7 + 126.0117 C6H5ClN- 3 126.0116 0.92 + 151.0067 C7H4ClN2- 2 151.0068 -0.77 + 156.0268 C7H4F2NO- 2 156.0266 0.7 + 289.0188 C14H7ClFN2O2- 1 289.0186 0.94 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 113.0209 751949.1 554 + 126.0117 332836.1 245 + 151.0067 1353595 999 + 156.0268 498397.4 367 + 289.0188 325039 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351853.txt b/Eawag/MSBNK-Eawag-EQ00351853.txt new file mode 100644 index 0000000000..30237143c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351853.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00351853 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ik9-0900000000-adf30b9499a96b89e084 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0146 C6H2F- 1 93.0146 0.12 + 113.0209 C6H3F2- 1 113.0208 0.84 + 126.0116 C6H5ClN- 2 126.0116 0.19 + 151.0069 C7H4ClN2- 3 151.0068 0.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 93.0146 371714.5 181 + 113.0209 2044718.9 999 + 126.0116 943359.2 460 + 151.0069 1128459.5 551 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351854.txt b/Eawag/MSBNK-Eawag-EQ00351854.txt new file mode 100644 index 0000000000..bf7cf5c7fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351854.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00351854 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-3900000000-0b2cc5f917e11cb9fc78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0084 C6H- 1 73.0084 0.66 + 93.0146 C6H2F- 1 93.0146 -0.2 + 113.0209 C6H3F2- 1 113.0208 0.43 + 126.0116 C6H5ClN- 2 126.0116 -0.17 + 151.0069 C7H4ClN2- 3 151.0068 0.24 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 73.0084 61892.3 24 + 93.0146 1537122.5 616 + 113.0209 2489352 999 + 126.0116 938538.9 376 + 151.0069 854803.8 343 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351855.txt b/Eawag/MSBNK-Eawag-EQ00351855.txt new file mode 100644 index 0000000000..019e504c76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351855.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00351855 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9600000000-ca2a2ac2ed3ff407cb5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0083 C6H- 1 73.0084 -1.01 + 93.0146 C6H2F- 1 93.0146 0.04 + 113.0209 C6H3F2- 1 113.0208 0.43 + 126.0117 C6H5ClN- 3 126.0116 0.8 + 151.0069 C7H4ClN2- 3 151.0068 0.54 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 73.0083 216133.8 54 + 93.0146 3974448.5 999 + 113.0209 1875527.8 471 + 126.0117 644035.3 161 + 151.0069 581647.4 146 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351856.txt b/Eawag/MSBNK-Eawag-EQ00351856.txt new file mode 100644 index 0000000000..b1ed0fd0e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351856.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00351856 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9200000000-42294a7374cb9717197c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0083 C6H- 1 73.0084 -0.6 + 93.0146 C6H2F- 1 93.0146 -0.2 + 113.0209 C6H3F2- 1 113.0208 0.57 + 115.03 C7H3N2- 1 115.0302 -1.68 + 126.0115 C6H5ClN- 2 126.0116 -0.41 + 151.0066 C7H4ClN2- 2 151.0068 -1.38 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 73.0083 682427.2 127 + 93.0146 5359925.5 999 + 113.0209 924586 172 + 115.03 85864.1 16 + 126.0115 227470.7 42 + 151.0066 230861.4 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351857.txt b/Eawag/MSBNK-Eawag-EQ00351857.txt new file mode 100644 index 0000000000..b8a7b3067f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351857.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00351857 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-9000000000-55d7fc4d570d90baaae0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0084 C6H- 1 73.0084 -0.07 + 93.0146 C6H2F- 1 93.0146 0.04 + 113.021 C6H3F2- 1 113.0208 1.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 73.0084 3064377 621 + 93.0146 4926162.5 999 + 113.021 109317.7 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351858.txt b/Eawag/MSBNK-Eawag-EQ00351858.txt new file mode 100644 index 0000000000..1908de022a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351858.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00351858 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-06a357d9b9cd6ca0e751 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0005 C6- 1 72.0005 -0.41 + 73.0084 C6H- 1 73.0084 -0.07 + 93.0146 C6H2F- 1 93.0146 -0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0005 196762.1 38 + 73.0084 5129081.5 999 + 93.0146 2366171.2 460 +// diff --git a/Eawag/MSBNK-Eawag-EQ00351859.txt b/Eawag/MSBNK-Eawag-EQ00351859.txt new file mode 100644 index 0000000000..e495a71826 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00351859.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00351859 +RECORD_TITLE: Diflubenzuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3518 +CH$NAME: Diflubenzuron +CH$NAME: N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H9ClF2N2O2 +CH$EXACT_MASS: 310.0320616 +CH$SMILES: FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) +CH$LINK: CAS 35367-38-5 +CH$LINK: CHEBI 34703 +CH$LINK: KEGG C14427 +CH$LINK: PUBCHEM CID:37123 +CH$LINK: INCHIKEY QQQYTWIFVNKMRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34065 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.157 min +MS$FOCUSED_ION: BASE_PEAK 309.0248 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.0248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108093912.43 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-1abd351331be0cd2d873 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0006 C6- 1 72.0005 0.44 + 73.0084 C6H- 1 73.0084 0.03 + 93.0146 C6H2F- 1 93.0146 0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0006 512692.8 101 + 73.0084 5064769 999 + 93.0146 785696.8 154 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352001.txt b/Eawag/MSBNK-Eawag-EQ00352001.txt new file mode 100644 index 0000000000..a487d409e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352001.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00352001 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0009000000-d28bd8b2bbc55d920554 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.01 + 337.1211 C19H18ClN4+ 1 337.1215 -1.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.0399 7293247 33 + 337.1211 216592320 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352002.txt b/Eawag/MSBNK-Eawag-EQ00352002.txt new file mode 100644 index 0000000000..bca90dde4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352002.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00352002 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dr-9304000000-a221996cf278be98273e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.01 + 91.0541 C7H7+ 1 91.0542 -1.43 + 125.0151 C7H6Cl+ 1 125.0153 -0.9 + 190.0414 C11H9ClN+ 1 190.0418 -2.33 + 194.0475 C9H9ClN3+ 1 194.048 -2.2 + 337.1212 C19H18ClN4+ 1 337.1215 -0.6 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0399 94806064 999 + 91.0541 1789411.8 18 + 125.0151 33412046 352 + 190.0414 1792871 18 + 194.0475 6925273 72 + 337.1212 50508376 532 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352003.txt b/Eawag/MSBNK-Eawag-EQ00352003.txt new file mode 100644 index 0000000000..5014ad5ee2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352003.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00352003 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9700000000-068dcd45be3c92b9f749 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.22 + 91.0541 C7H7+ 1 91.0542 -1.26 + 125.0151 C7H6Cl+ 1 125.0153 -1.33 + 129.0699 C10H9+ 1 129.0699 -0.1 + 163.0303 C10H8Cl+ 1 163.0309 -3.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.0399 84889792 999 + 91.0541 5878638.5 69 + 125.0151 73647592 866 + 129.0699 1912265.1 22 + 163.0303 2692868.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352004.txt b/Eawag/MSBNK-Eawag-EQ00352004.txt new file mode 100644 index 0000000000..4e9e1722e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352004.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00352004 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-7900000000-702cff4d8642ba985a75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.01 + 82.0399 C3H4N3+ 1 82.04 -1.29 + 83.0478 C3H5N3+ 1 83.0478 0.05 + 91.0541 C7H7+ 1 91.0542 -1.17 + 103.0543 C8H7+ 1 103.0542 0.24 + 125.0151 C7H6Cl+ 1 125.0153 -1.33 + 129.0696 C10H9+ 1 129.0699 -2.47 + 163.0304 C10H8Cl+ 1 163.0309 -3.4 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 70.0399 68533240 765 + 82.0399 1328610.2 14 + 83.0478 1250916.6 13 + 91.0541 7851221.5 87 + 103.0543 2371911.5 26 + 125.0151 89453824 999 + 129.0696 2586139.5 28 + 163.0304 2221897 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352005.txt b/Eawag/MSBNK-Eawag-EQ00352005.txt new file mode 100644 index 0000000000..24063383bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352005.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00352005 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-7900000000-bf0506e9bbc9565921db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -0.79 + 82.0399 C3H4N3+ 1 82.04 -1.01 + 83.0476 C3H5N3+ 1 83.0478 -2.25 + 89.0385 C7H5+ 1 89.0386 -1.39 + 91.0542 C7H7+ 1 91.0542 -0.76 + 103.0541 C8H7+ 1 103.0542 -1.68 + 125.0151 C7H6Cl+ 1 125.0153 -0.9 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0399 52831684 676 + 82.0399 2334756 29 + 83.0476 1237484.2 15 + 89.0385 1847064 23 + 91.0542 7376360.5 94 + 103.0541 4121676 52 + 125.0151 78050136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352006.txt b/Eawag/MSBNK-Eawag-EQ00352006.txt new file mode 100644 index 0000000000..3648820358 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352006.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00352006 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-7900000000-96455bc73aca0ad165e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.11 + 77.0384 C6H5+ 1 77.0386 -1.64 + 82.0398 C3H4N3+ 1 82.04 -2.03 + 89.0385 C7H5+ 1 89.0386 -0.88 + 90.0462 C7H6+ 1 90.0464 -2.71 + 91.0541 C7H7+ 1 91.0542 -1.43 + 98.9996 C5H4Cl+ 1 98.9996 -0.54 + 103.0541 C8H7+ 1 103.0542 -1.31 + 125.0151 C7H6Cl+ 1 125.0153 -1.39 + 128.0619 C10H8+ 1 128.0621 -1.57 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 70.0399 63321784 635 + 77.0384 1006724.7 10 + 82.0398 3421210.8 34 + 89.0385 8312581 83 + 90.0462 1427921.9 14 + 91.0541 10466456 105 + 98.9996 3237138.8 32 + 103.0541 6153126.5 61 + 125.0151 99514432 999 + 128.0619 3904434.5 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352007.txt b/Eawag/MSBNK-Eawag-EQ00352007.txt new file mode 100644 index 0000000000..81d95940c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352007.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00352007 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00bi-9400000000-0abfa2d21f3adab772af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.12 + 65.0385 C5H5+ 1 65.0386 -1.13 + 70.0399 C2H4N3+ 1 70.04 -0.9 + 77.0385 C6H5+ 1 77.0386 -0.36 + 78.0461 C6H6+ 1 78.0464 -3.55 + 89.0385 C7H5+ 1 89.0386 -1.13 + 90.0463 C7H6+ 1 90.0464 -1.19 + 91.0541 C7H7+ 1 91.0542 -0.92 + 98.9995 C5H4Cl+ 1 98.9996 -1.31 + 103.054 C8H7+ 1 103.0542 -2.2 + 105.0446 C6H5N2+ 1 105.0447 -0.91 + 116.062 C9H8+ 1 116.0621 -0.75 + 125.0151 C7H6Cl+ 1 125.0153 -1.21 + 128.062 C10H8+ 1 128.0621 -0.74 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 63.0229 2219555.8 57 + 65.0385 3079069.5 79 + 70.0399 34467236 889 + 77.0385 3115841 80 + 78.0461 537902.3 13 + 89.0385 21509552 555 + 90.0463 7325818 189 + 91.0541 7102157.5 183 + 98.9995 11693838 301 + 103.054 3221833 83 + 105.0446 1063863 27 + 116.062 795087.3 20 + 125.0151 38705860 999 + 128.062 3234908.8 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352008.txt b/Eawag/MSBNK-Eawag-EQ00352008.txt new file mode 100644 index 0000000000..ac51600c67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352008.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00352008 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00g4-9100000000-e5bcfca03d9ad6e40dbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.22 + 63.0228 C5H3+ 1 63.0229 -1.33 + 65.0385 C5H5+ 1 65.0386 -1.36 + 70.0399 C2H4N3+ 1 70.04 -0.68 + 72.9839 C3H2Cl+ 1 72.984 -0.62 + 74.9996 C3H4Cl+ 1 74.9996 -0.44 + 77.0385 C6H5+ 1 77.0386 -0.56 + 78.0465 C6H6+ 1 78.0464 0.75 + 89.0385 C7H5+ 1 89.0386 -1.05 + 90.0464 C7H6+ 1 90.0464 -0.51 + 91.0541 C7H7+ 1 91.0542 -1.09 + 98.9995 C5H4Cl+ 1 98.9996 -1 + 102.0465 C8H6+ 1 102.0464 1.09 + 115.0542 C9H7+ 1 115.0542 0.06 + 125.015 C7H6Cl+ 1 125.0153 -1.63 + 128.062 C10H8+ 1 128.0621 -0.62 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0229 1477370.2 65 + 63.0228 7636766 341 + 65.0385 5443017 243 + 70.0399 18896984 843 + 72.9839 3557384.2 158 + 74.9996 1453813 64 + 77.0385 3674850 164 + 78.0465 1275960 56 + 89.0385 22368942 999 + 90.0464 8775559 391 + 91.0541 3245460.8 144 + 98.9995 13394981 598 + 102.0465 1094102.2 48 + 115.0542 1871202.8 83 + 125.015 9267034 413 + 128.062 2570254 114 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352009.txt b/Eawag/MSBNK-Eawag-EQ00352009.txt new file mode 100644 index 0000000000..f20507f95f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352009.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00352009 +RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3520 +CH$NAME: Fenbuconazole +CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H17ClN4 +CH$EXACT_MASS: 336.1141742 +CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N +CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 +CH$LINK: CAS 165453-92-9 +CH$LINK: CHEBI 83920 +CH$LINK: KEGG C18461 +CH$LINK: PUBCHEM CID:86138 +CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77712 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.622 min +MS$FOCUSED_ION: BASE_PEAK 337.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01w0-9000000000-270103ebcc54c280f98d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.13 + 62.0152 C5H2+ 1 62.0151 1.28 + 63.0229 C5H3+ 1 63.0229 -0.9 + 65.0385 C5H5+ 1 65.0386 -0.77 + 70.0399 C2H4N3+ 1 70.04 -0.46 + 72.9839 C3H2Cl+ 1 72.984 -0.72 + 77.0386 C6H5+ 1 77.0386 -0.26 + 78.0463 C6H6+ 1 78.0464 -0.81 + 82.04 C3H4N3+ 1 82.04 0.29 + 89.0385 C7H5+ 1 89.0386 -0.96 + 90.0463 C7H6+ 1 90.0464 -0.76 + 91.0541 C7H7+ 1 91.0542 -1.76 + 98.9995 C5H4Cl+ 1 98.9996 -0.69 + 125.0151 C7H6Cl+ 1 125.0153 -0.9 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0229 4270046 211 + 62.0152 1267488.9 62 + 63.0229 12795140 635 + 65.0385 4180358.8 207 + 70.0399 10246280 508 + 72.9839 9146733 454 + 77.0386 3156851.5 156 + 78.0463 1461147 72 + 82.04 748500 37 + 89.0385 20122870 999 + 90.0463 5615639.5 278 + 91.0541 1426035.6 70 + 98.9995 8330020.5 413 + 125.0151 2217611.2 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352401.txt b/Eawag/MSBNK-Eawag-EQ00352401.txt new file mode 100644 index 0000000000..119999e474 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352401.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00352401 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00e9-0059000000-913cbfdea6632158c71d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 262.0674 C14H10F2NO2+ 2 262.0674 -0.22 + 282.0735 C14H11F3NO2+ 2 282.0736 -0.42 + 304.1142 C17H16F2NO2+ 1 304.1144 -0.52 + 324.1205 C17H17F3NO2+ 1 324.1206 -0.4 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 262.0674 29113202 173 + 282.0735 87722024 522 + 304.1142 22239130 132 + 324.1205 167859184 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352402.txt b/Eawag/MSBNK-Eawag-EQ00352402.txt new file mode 100644 index 0000000000..d66c53b39c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352402.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00352402 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-965e829087e4ebe24541 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0206 C8H4F3O+ 2 173.0209 -1.85 + 242.061 C14H9FNO2+ 2 242.0612 -0.67 + 262.0673 C14H10F2NO2+ 2 262.0674 -0.33 + 282.0736 C14H11F3NO2+ 2 282.0736 -0.31 + 304.1142 C17H16F2NO2+ 1 304.1144 -0.42 + 324.1209 C17H17F3NO2+ 1 324.1206 1.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 173.0206 3145473 19 + 242.061 45292072 273 + 262.0673 165207568 999 + 282.0736 30102234 182 + 304.1142 14881152 89 + 324.1209 2984576.8 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352403.txt b/Eawag/MSBNK-Eawag-EQ00352403.txt new file mode 100644 index 0000000000..f4b8048b72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352403.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00352403 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0190000000-f63ed31afbff7a05c187 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.34 + 111.0441 C6H7O2+ 1 111.0441 0.24 + 130.0288 C8H4NO+ 1 130.0287 0.12 + 173.0209 C8H4F3O+ 1 173.0209 0.27 + 242.0611 C14H9FNO2+ 2 242.0612 -0.54 + 262.0673 C14H10F2NO2+ 2 262.0674 -0.33 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0386 5270613 32 + 111.0441 12437727 76 + 130.0288 7306743 44 + 173.0209 10660543 65 + 242.0611 163120704 999 + 262.0673 54488456 333 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352404.txt b/Eawag/MSBNK-Eawag-EQ00352404.txt new file mode 100644 index 0000000000..f819e3925d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352404.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00352404 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0296-6970000000-c494921473bf944ed992 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.15 + 65.0386 C5H5+ 1 65.0386 -0.01 + 93.0335 C6H5O+ 1 93.0335 0.55 + 111.0441 C6H7O2+ 1 111.0441 0.04 + 130.0288 C8H4NO+ 1 130.0287 0.59 + 145.0259 C7H4F3+ 1 145.026 -0.19 + 173.0209 C8H4F3O+ 1 173.0209 0 + 214.0663 C13H9FNO+ 1 214.0663 0.33 + 242.0611 C14H9FNO2+ 2 242.0612 -0.48 + 262.0675 C14H10F2NO2+ 2 262.0674 0.37 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0178 2554344.2 28 + 65.0386 69642144 767 + 93.0335 4201721.5 46 + 111.0441 61477060 677 + 130.0288 25670300 283 + 145.0259 6225689 68 + 173.0209 20938566 230 + 214.0663 2814840.2 31 + 242.0611 90613568 999 + 262.0675 3454944.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352405.txt b/Eawag/MSBNK-Eawag-EQ00352405.txt new file mode 100644 index 0000000000..2fa107bcbc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352405.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00352405 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9600000000-e53388976aecc67dee9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.54 + 65.0386 C5H5+ 1 65.0386 -0.36 + 93.0335 C6H5O+ 1 93.0335 -0.03 + 111.0441 C6H7O2+ 1 111.0441 -0.03 + 130.0289 C8H4NO+ 1 130.0287 1.29 + 145.0259 C7H4F3+ 1 145.026 -0.08 + 173.0208 C8H4F3O+ 1 173.0209 -0.26 + 214.0668 C13H9FNO+ 2 214.0663 2.32 + 242.061 C14H9FNO2+ 2 242.0612 -0.73 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0179 1883121 16 + 65.0386 116335608 999 + 93.0335 2606514.2 22 + 111.0441 36953492 317 + 130.0289 15005221 128 + 145.0259 23869540 204 + 173.0208 15840551 136 + 214.0668 1672410.2 14 + 242.061 9753764 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352406.txt b/Eawag/MSBNK-Eawag-EQ00352406.txt new file mode 100644 index 0000000000..876cf2a51f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352406.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00352406 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9500000000-2cb96f5ba9d703d5a9a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.1 + 111.0441 C6H7O2+ 1 111.0441 0.31 + 120.0444 C7H6NO+ 1 120.0444 -0.28 + 130.0287 C8H4NO+ 1 130.0287 -0.12 + 139.0542 C11H7+ 1 139.0542 -0.26 + 145.026 C7H4F3+ 1 145.026 0.34 + 173.021 C8H4F3O+ 1 173.0209 0.53 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0386 113298984 999 + 111.0441 12290307 108 + 120.0444 1619405.9 14 + 130.0287 5466083 48 + 139.0542 1713789.2 15 + 145.026 43192872 380 + 173.021 6282434.5 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352407.txt b/Eawag/MSBNK-Eawag-EQ00352407.txt new file mode 100644 index 0000000000..8d1742a0ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352407.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00352407 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 324.1206 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-9700000000-1bf60b864c9148caedc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.82 + 53.0022 C3HO+ 1 53.0022 -0.1 + 65.0386 C5H5+ 1 65.0386 -0.01 + 71.0292 C4H4F+ 1 71.0292 0.52 + 75.0229 C6H3+ 1 75.0229 -0.48 + 95.0103 C3H2F3+ 1 95.0103 -0.05 + 95.029 C6H4F+ 1 95.0292 -1.17 + 102.0339 C7H4N+ 1 102.0338 0.31 + 113.0396 C6H6FO+ 1 113.0397 -0.77 + 120.0444 C7H6NO+ 1 120.0444 0.29 + 125.0198 C7H3F2+ 1 125.0197 0.22 + 140.0495 C10H6N+ 1 140.0495 0.11 + 145.026 C7H4F3+ 1 145.026 0.02 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 51.023 2051682 32 + 53.0022 2395406 38 + 65.0386 62292464 999 + 71.0292 1030633.4 16 + 75.0229 7374970 118 + 95.0103 678008.3 10 + 95.029 1958518.6 31 + 102.0339 1976639.2 31 + 113.0396 7876460 126 + 120.0444 1398399.5 22 + 125.0198 6206756 99 + 140.0495 1584132.2 25 + 145.026 46016548 737 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352451.txt b/Eawag/MSBNK-Eawag-EQ00352451.txt new file mode 100644 index 0000000000..c2f49ab6c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352451.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00352451 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0109000000-83832c89a43c6cf6dbf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0269 C7H4F3- 1 145.0271 -0.82 + 260.0525 C14H8F2NO2- 2 260.0529 -1.31 + 322.1061 C17H15F3NO2- 1 322.106 0.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 145.0269 4367616 151 + 260.0525 733631.9 25 + 322.1061 28816816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352452.txt b/Eawag/MSBNK-Eawag-EQ00352452.txt new file mode 100644 index 0000000000..d86b3f17ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352452.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00352452 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0901000000-529cb58540adf3ef0270 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0248 C7H4NO2- 1 134.0248 0.15 + 145.027 C7H4F3- 1 145.0271 -0.4 + 189.0169 C8H4F3O2- 1 189.0169 -0.17 + 240.0465 C14H7FNO2- 2 240.0466 -0.35 + 260.0528 C14H8F2NO2- 2 260.0529 -0.38 + 322.106 C17H15F3NO2- 1 322.106 0.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 134.0248 1403200.1 44 + 145.027 31153874 999 + 189.0169 1605603.6 51 + 240.0465 1350300.8 43 + 260.0528 1449230.6 46 + 322.106 4905949.5 157 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352453.txt b/Eawag/MSBNK-Eawag-EQ00352453.txt new file mode 100644 index 0000000000..4a5fac1943 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352453.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00352453 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-1e7fbb64c4a9a6a175e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0248 C7H4NO2- 1 134.0248 0.15 + 145.027 C7H4F3- 1 145.0271 -0.19 + 189.0169 C8H4F3O2- 1 189.0169 0.08 + 240.0468 C14H7FNO2- 1 240.0466 0.54 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 134.0248 1816549.6 62 + 145.027 29179954 999 + 189.0169 1599304 54 + 240.0468 979099.2 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352454.txt b/Eawag/MSBNK-Eawag-EQ00352454.txt new file mode 100644 index 0000000000..bad29d0f0d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352454.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00352454 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-7c880d00ae462035cccf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.64 + 134.0248 C7H4NO2- 1 134.0248 0.15 + 145.027 C7H4F3- 1 145.0271 -0.19 + 189.0169 C8H4F3O2- 1 189.0169 -0.01 + 240.0465 C14H7FNO2- 2 240.0466 -0.41 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.9957 498821 21 + 134.0248 2024370.4 89 + 145.027 22720638 999 + 189.0169 1263335.1 55 + 240.0465 540104.1 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352455.txt b/Eawag/MSBNK-Eawag-EQ00352455.txt new file mode 100644 index 0000000000..e2f97f41c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352455.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00352455 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-3a6bf018c48d3f025110 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.03 + 105.0147 C7H2F- 1 105.0146 0.63 + 125.0208 C7H3F2- 1 125.0208 -0.08 + 134.0248 C7H4NO2- 1 134.0248 0.26 + 145.0271 C7H4F3- 1 145.0271 0.02 + 189.0169 C8H4F3O2- 1 189.0169 -0.01 + 212.052 C13H7FNO- 2 212.0517 1.46 + 220.0405 C14H6NO2- 1 220.0404 0.47 + 240.0467 C14H7FNO2- 2 240.0466 0.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.9958 1689549.5 185 + 105.0147 168411.6 18 + 125.0208 293084.2 32 + 134.0248 1554687.8 170 + 145.0271 9103061 999 + 189.0169 519070.5 56 + 212.052 91070.5 9 + 220.0405 132555.8 14 + 240.0467 104684.7 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352456.txt b/Eawag/MSBNK-Eawag-EQ00352456.txt new file mode 100644 index 0000000000..7d96225a51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352456.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00352456 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-7900000000-f5466db6224db96b2c52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.25 + 85.0084 C7H- 1 85.0084 -0.03 + 91.0191 C6H3O- 1 91.0189 1.84 + 105.0148 C7H2F- 1 105.0146 1.65 + 125.0208 C7H3F2- 1 125.0208 -0.63 + 134.0248 C7H4NO2- 1 134.0248 0.15 + 145.0271 C7H4F3- 1 145.0271 0.13 + 189.0173 C8H4F3O2- 1 189.0169 2.17 + 192.0455 C13H6NO- 1 192.0455 -0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.9958 2997386.8 999 + 85.0084 56210.6 18 + 91.0191 115579.3 38 + 105.0148 300015.5 99 + 125.0208 170170.9 56 + 134.0248 664512.6 221 + 145.0271 2712542 904 + 189.0173 154083.3 51 + 192.0455 56005.7 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352457.txt b/Eawag/MSBNK-Eawag-EQ00352457.txt new file mode 100644 index 0000000000..61ae2518e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352457.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00352457 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-3423b610ab8fc34ce007 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.36 + 75.0241 C6H3- 1 75.024 0.54 + 85.0084 C7H- 1 85.0084 0.6 + 91.0191 C6H3O- 1 91.0189 1.51 + 105.0146 C7H2F- 1 105.0146 -0.1 + 134.0249 C7H4NO2- 1 134.0248 0.94 + 145.0271 C7H4F3- 1 145.0271 0.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.9958 3466502 999 + 75.0241 139082 40 + 85.0084 227272 65 + 91.0191 82730.4 23 + 105.0146 199365.2 57 + 134.0249 59438.8 17 + 145.0271 150462.2 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352458.txt b/Eawag/MSBNK-Eawag-EQ00352458.txt new file mode 100644 index 0000000000..34c141e9a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352458.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00352458 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-7bedc89025171f3a7fc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.36 + 75.024 C6H3- 1 75.024 -0.17 + 85.0084 C7H- 1 85.0084 0.6 + 105.0148 C7H2F- 1 105.0146 2.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.9958 2607784.8 999 + 75.024 135119 51 + 85.0084 327622.6 125 + 105.0148 78834.4 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352459.txt b/Eawag/MSBNK-Eawag-EQ00352459.txt new file mode 100644 index 0000000000..3c8a72f41b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352459.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00352459 +RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3524 +CH$NAME: Flutolanil +CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H16F3NO2 +CH$EXACT_MASS: 323.1133134 +CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 +CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) +CH$LINK: CAS 66332-96-5 +CH$LINK: CHEBI 81792 +CH$LINK: KEGG C18502 +CH$LINK: PUBCHEM CID:47898 +CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43579 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min +MS$FOCUSED_ION: BASE_PEAK 322.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-4f48f94d951806c10847 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.03 + 85.0083 C7H- 1 85.0084 -0.57 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 68.9958 1246432.4 999 + 85.0083 214141.9 171 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352501.txt b/Eawag/MSBNK-Eawag-EQ00352501.txt new file mode 100644 index 0000000000..52ba919638 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352501.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00352501 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.518 min +MS$FOCUSED_ION: BASE_PEAK 185.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-eed4eecb774be80a8fd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 185.0708 C11H9N2O+ 1 185.0709 -0.88 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 185.0708 517032928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352502.txt b/Eawag/MSBNK-Eawag-EQ00352502.txt new file mode 100644 index 0000000000..f369f027c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352502.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00352502 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.518 min +MS$FOCUSED_ION: BASE_PEAK 185.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-61f360deb26921ae6636 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 185.0707 C11H9N2O+ 1 185.0709 -1.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 185.0707 526206080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352503.txt b/Eawag/MSBNK-Eawag-EQ00352503.txt new file mode 100644 index 0000000000..b26247b18f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352503.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00352503 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.518 min +MS$FOCUSED_ION: BASE_PEAK 185.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-307c51e52c42727a9d01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.076 C10H9N2+ 1 157.076 0.09 + 185.0707 C11H9N2O+ 1 185.0709 -1.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 157.076 35362144 83 + 185.0707 425324384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352504.txt b/Eawag/MSBNK-Eawag-EQ00352504.txt new file mode 100644 index 0000000000..a15b1c717b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352504.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00352504 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.518 min +MS$FOCUSED_ION: BASE_PEAK 185.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-0900000000-f5e1e22917e081547fcf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 156.0682 C10H8N2+ 1 156.0682 0.15 + 157.0759 C10H9N2+ 1 157.076 -0.79 + 185.0707 C11H9N2O+ 1 185.0709 -1.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 156.0682 15478902 59 + 157.0759 140899344 545 + 185.0707 258161552 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352505.txt b/Eawag/MSBNK-Eawag-EQ00352505.txt new file mode 100644 index 0000000000..fb335d4f07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352505.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00352505 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.518 min +MS$FOCUSED_ION: BASE_PEAK 185.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-6d8762f7b36f904bc7d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 1 92.0495 0.13 + 131.0605 C8H7N2+ 1 131.0604 1.3 + 156.0681 C10H8N2+ 1 156.0682 -0.83 + 157.0759 C10H9N2+ 1 157.076 -0.79 + 185.0707 C11H9N2O+ 1 185.0709 -1.13 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 92.0495 5379910.5 33 + 131.0605 2285338.5 14 + 156.0681 47351132 294 + 157.0759 160513408 999 + 185.0707 80190096 499 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352551.txt b/Eawag/MSBNK-Eawag-EQ00352551.txt new file mode 100644 index 0000000000..2c3fc69656 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352551.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00352551 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.507 min +MS$FOCUSED_ION: BASE_PEAK 183.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-69507df3a45673beb661 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.0565 C11H7N2O- 1 183.0564 0.47 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 183.0565 2024173.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352552.txt b/Eawag/MSBNK-Eawag-EQ00352552.txt new file mode 100644 index 0000000000..edb008fc85 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352552.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00352552 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.507 min +MS$FOCUSED_ION: BASE_PEAK 183.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-4e3576e7309876399da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 155.0613 C10H7N2- 1 155.0615 -1.01 + 183.0564 C11H7N2O- 1 183.0564 0.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 155.0613 98240 58 + 183.0564 1665905.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352553.txt b/Eawag/MSBNK-Eawag-EQ00352553.txt new file mode 100644 index 0000000000..27d0699115 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352553.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00352553 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.507 min +MS$FOCUSED_ION: BASE_PEAK 183.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-48b4a044132f13333f19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 155.0615 C10H7N2- 1 155.0615 0.08 + 183.0564 C11H7N2O- 1 183.0564 -0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 155.0615 491848 471 + 183.0564 1041053.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352554.txt b/Eawag/MSBNK-Eawag-EQ00352554.txt new file mode 100644 index 0000000000..0d0c7f8ff8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352554.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00352554 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.507 min +MS$FOCUSED_ION: BASE_PEAK 183.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-048d7ef4d9dbd5e43db7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 155.0615 C10H7N2- 1 155.0615 0.18 + 183.0564 C11H7N2O- 1 183.0564 0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 155.0615 757738.5 999 + 183.0564 308017.1 406 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352555.txt b/Eawag/MSBNK-Eawag-EQ00352555.txt new file mode 100644 index 0000000000..494fc1c096 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352555.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00352555 +RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3525 +CH$NAME: Fuberidazole +CH$NAME: 2-(furan-2-yl)-1H-benzimidazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H8N2O +CH$EXACT_MASS: 184.0636629 +CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +CH$LINK: CAS 3878-19-1 +CH$LINK: CHEBI 81926 +CH$LINK: KEGG C18737 +CH$LINK: PUBCHEM CID:19756 +CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.507 min +MS$FOCUSED_ION: BASE_PEAK 183.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0564 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-9ee5913b7ec6cd156330 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 154.0537 C10H6N2- 1 154.0536 0.38 + 155.0615 C10H7N2- 1 155.0615 -0.02 + 183.0563 C11H7N2O- 1 183.0564 -0.69 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 154.0537 94414.7 114 + 155.0615 823161.2 999 + 183.0563 75882.8 92 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352601.txt b/Eawag/MSBNK-Eawag-EQ00352601.txt new file mode 100644 index 0000000000..1415468d85 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352601.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00352601 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-7ced2205f56923f9dbbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0146 C7H3F2O+ 2 141.0146 -0.59 + 158.041 C7H6F2NO+ 2 158.0412 -1.04 + 277.9756 C8H6Cl2F4NO+ 6 277.9757 -0.56 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0146 162870.1 58 + 158.041 2773954 999 + 277.9756 58577.7 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352602.txt b/Eawag/MSBNK-Eawag-EQ00352602.txt new file mode 100644 index 0000000000..1654f18bd8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352602.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00352602 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-a2c1f56ff0dc6e727022 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0145 C7H3F2O+ 2 141.0146 -0.81 + 158.041 C7H6F2NO+ 2 158.0412 -1.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 141.0145 727040.3 238 + 158.041 3046975.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352603.txt b/Eawag/MSBNK-Eawag-EQ00352603.txt new file mode 100644 index 0000000000..b27c008dce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352603.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00352603 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-0900000000-3bd234e9e29664843623 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0305 C7H4F2N+ 1 140.0306 -0.87 + 141.0145 C7H3F2O+ 2 141.0146 -1.02 + 158.041 C7H6F2NO+ 2 158.0412 -1.24 + 277.9755 C8H6Cl2F4NO+ 6 277.9757 -0.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 140.0305 50257 21 + 141.0145 2334926.5 999 + 158.041 1658895.5 709 + 277.9755 34522.3 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352604.txt b/Eawag/MSBNK-Eawag-EQ00352604.txt new file mode 100644 index 0000000000..fb2ab1dac0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352604.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00352604 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-7c10def9cf1b982f8f68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0305 C7H4F2N+ 1 140.0306 -1.2 + 141.0146 C7H3F2O+ 2 141.0146 -0.59 + 158.041 C7H6F2NO+ 2 158.0412 -0.95 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0305 69635.1 22 + 141.0146 3103095 999 + 158.041 423171.1 136 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352605.txt b/Eawag/MSBNK-Eawag-EQ00352605.txt new file mode 100644 index 0000000000..1448e5bd77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352605.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00352605 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-6587827173006111ac78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.6 + 111.024 C6H4FO+ 1 111.0241 -0.95 + 113.0194 C6H3F2+ 1 113.0197 -2.68 + 131.0302 C6H5F2O+ 2 131.0303 -0.71 + 140.0306 C7H4F2N+ 1 140.0306 -0.44 + 141.0147 C7H3F2O+ 2 141.0146 0.17 + 141.0256 C6H3F2N2+ 1 141.0259 -2.02 + 158.0409 C7H6F2NO+ 2 158.0412 -1.82 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.0229 60966.6 21 + 111.024 36891.2 12 + 113.0194 36303.7 12 + 131.0302 39499.8 13 + 140.0306 77846 27 + 141.0147 2870154.5 999 + 141.0256 302108.7 105 + 158.0409 86007.6 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352606.txt b/Eawag/MSBNK-Eawag-EQ00352606.txt new file mode 100644 index 0000000000..e9510fffc9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352606.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00352606 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-fc2da47587b82c308b61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -1.08 + 100.0181 C7H2N+ 1 100.0182 -0.93 + 109.0284 C6H5O2+ 2 109.0284 0.22 + 111.024 C6H4FO+ 1 111.0241 -0.95 + 113.0196 C6H3F2+ 1 113.0197 -1.06 + 131.0302 C6H5F2O+ 2 131.0303 -0.71 + 140.0304 C7H4F2N+ 1 140.0306 -1.42 + 141.0145 C7H3F2O+ 2 141.0146 -1.13 + 141.0257 C6H3F2N2+ 1 141.0259 -1.26 + 148.0305 C4H5F5+ 2 148.0306 -0.64 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0229 226708.2 113 + 100.0181 35736.4 17 + 109.0284 22058.2 11 + 111.024 85029.6 42 + 113.0196 109162.3 54 + 131.0302 102264.1 51 + 140.0304 57824.4 29 + 141.0145 1989315.9 999 + 141.0257 664440.4 333 + 148.0305 53438.3 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352607.txt b/Eawag/MSBNK-Eawag-EQ00352607.txt new file mode 100644 index 0000000000..26c42b2f13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352607.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00352607 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-6900000000-3ea6b104355ee32f0606 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0072 C5H+ 1 61.0073 -1.02 + 62.015 C5H2+ 1 62.0151 -1.18 + 63.0228 C5H3+ 1 63.0229 -1.33 + 74.0149 C6H2+ 1 74.0151 -2.16 + 75.0228 C6H3+ 1 75.0229 -2.01 + 83.029 C5H4F+ 1 83.0292 -2.14 + 93.0134 C6H2F+ 1 93.0135 -0.96 + 99.0103 C7HN+ 1 99.0104 -0.53 + 100.018 C7H2N+ 1 100.0182 -1.69 + 109.0283 C6H5O2+ 1 109.0284 -1.32 + 111.024 C6H4FO+ 1 111.0241 -0.67 + 113.0196 C6H3F2+ 1 113.0197 -1.33 + 131.0302 C6H5F2O+ 2 131.0303 -0.94 + 141.0147 C7H3F2O+ 2 141.0146 0.17 + 141.0259 C6H3F2N2+ 1 141.0259 0.25 + 148.0303 C4H5F5+ 2 148.0306 -2.18 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.0072 14109.8 13 + 62.015 72165.3 67 + 63.0228 1072398.4 999 + 74.0149 27409.3 25 + 75.0228 13597.9 12 + 83.029 21780.4 20 + 93.0134 103530.5 96 + 99.0103 14821.9 13 + 100.018 129803.6 120 + 109.0283 25543.7 23 + 111.024 98553.6 91 + 113.0196 234419.2 218 + 131.0302 117111.6 109 + 141.0147 419385.9 390 + 141.0259 702654.1 654 + 148.0303 39416.4 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352608.txt b/Eawag/MSBNK-Eawag-EQ00352608.txt new file mode 100644 index 0000000000..213e56bc35 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352608.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00352608 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9200000000-a41bf70a53396c87b518 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0134 C3H2F+ 1 57.0135 -1.41 + 61.0072 C5H+ 1 61.0073 -1.33 + 62.015 C5H2+ 1 62.0151 -0.99 + 63.0229 C5H3+ 1 63.0229 -1.2 + 74.015 C6H2+ 1 74.0151 -1.13 + 75.0228 C6H3+ 1 75.0229 -1.3 + 79.0177 C5H3O+ 1 79.0178 -1.24 + 83.0288 C5H4F+ 1 83.0292 -3.98 + 92.0056 C6HF+ 1 92.0057 -0.68 + 93.0134 C6H2F+ 1 93.0135 -0.71 + 99.0102 C7HN+ 1 99.0104 -1.45 + 100.018 C7H2N+ 1 100.0182 -1.31 + 111.0238 C6H4FO+ 1 111.0241 -2.87 + 113.0195 C6H3F2+ 1 113.0197 -1.74 + 131.0302 C6H5F2O+ 2 131.0303 -0.94 + 141.0147 C7H3F2O+ 2 141.0146 0.49 + 141.0255 C6H3F2N2+ 1 141.0259 -2.88 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0134 29135 19 + 61.0072 48270.7 31 + 62.015 197671.3 130 + 63.0229 1509474.6 999 + 74.015 121245.4 80 + 75.0228 28308.6 18 + 79.0177 16880.2 11 + 83.0288 15439.2 10 + 92.0056 24267.6 16 + 93.0134 197691.8 130 + 99.0102 70420.8 46 + 100.018 149911.5 99 + 111.0238 24739.7 16 + 113.0195 115258.2 76 + 131.0302 31857.1 21 + 141.0147 32228.6 21 + 141.0255 180233.2 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352609.txt b/Eawag/MSBNK-Eawag-EQ00352609.txt new file mode 100644 index 0000000000..aa3d87d801 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352609.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00352609 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.338 min +MS$FOCUSED_ION: BASE_PEAK 164.9845 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.9889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5320153.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-c5de9cf8f33abf16adfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 -0.74 + 61.0072 C5H+ 1 61.0073 -0.89 + 62.015 C5H2+ 1 62.0151 -1.12 + 63.0229 C5H3+ 1 63.0229 -1.14 + 74.015 C6H2+ 1 74.0151 -1.34 + 75.0228 C6H3+ 1 75.0229 -2.21 + 79.0177 C5H3O+ 1 79.0178 -2.39 + 92.0056 C6HF+ 1 92.0057 -0.35 + 93.0134 C6H2F+ 1 93.0135 -0.71 + 99.0102 C7HN+ 1 99.0104 -1.14 + 100.0181 C7H2N+ 1 100.0182 -0.78 + 113.0196 C6H3F2+ 1 113.0197 -0.86 + 141.0256 C6H3F2N2+ 1 141.0259 -2.02 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0135 47885.9 35 + 61.0072 97508.4 72 + 62.015 361578.2 269 + 63.0229 1339802.8 999 + 74.015 248959.1 185 + 75.0228 23192.3 17 + 79.0177 31411.2 23 + 92.0056 48408.9 36 + 93.0134 147375.6 109 + 99.0102 118221.2 88 + 100.0181 93168.7 69 + 113.0196 28761.5 21 + 141.0256 29608.3 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352651.txt b/Eawag/MSBNK-Eawag-EQ00352651.txt new file mode 100644 index 0000000000..4fd89edb19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352651.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00352651 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.319 min +MS$FOCUSED_ION: BASE_PEAK 458.9744 +MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0020900000-82b170acbb71b67fbdf9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.997 C2HF4O- 1 116.9969 0.83 + 156.0266 C7H4F2NO- 2 156.0266 -0.08 + 275.961 C8H4Cl2F4NO- 6 275.9612 -0.58 + 300.9565 C9H3Cl2F4N2O- 6 300.9564 0.15 + 402.9915 C16H5ClF5N2O3- 1 402.9914 0.08 + 438.9682 C16H6Cl2F5N2O3- 1 438.9681 0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 116.997 161075.4 32 + 156.0266 357240.8 71 + 275.961 1273768.1 255 + 300.9565 256246.1 51 + 402.9915 722597.7 145 + 438.9682 4976118.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352652.txt b/Eawag/MSBNK-Eawag-EQ00352652.txt new file mode 100644 index 0000000000..0a4a642433 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352652.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00352652 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.319 min +MS$FOCUSED_ION: BASE_PEAK 458.9744 +MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-0692100000-0890e25ba029bcdef94d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9907 C2F3O- 1 96.9907 -0.03 + 113.0209 C6H3F2- 1 113.0208 0.23 + 116.997 C2HF4O- 1 116.9969 0.96 + 136.0203 C7H3FNO- 2 136.0204 -1.07 + 156.0267 C7H4F2NO- 2 156.0266 0.21 + 174.9596 C6H3Cl2NO- 4 174.9597 -0.73 + 185.9522 C7H2Cl2NO- 4 185.9519 1.5 + 199.9547 C7H2Cl2N2O- 3 199.955 -1.42 + 255.9549 C8H3Cl2F3NO- 5 255.9549 -0.2 + 258.0001 C13H4ClFN2O- 8 258.0002 -0.07 + 275.961 C8H4Cl2F4NO- 6 275.9612 -0.58 + 284.987 C6H4ClF6N2O2- 7 284.9871 -0.35 + 300.9563 C9H3Cl2F4N2O- 6 300.9564 -0.35 + 301.9902 C14H4ClFN2O3- 3 301.99 0.58 + 402.9924 C16H5ClF5N2O3- 1 402.9914 2.28 + 438.9683 C16H6Cl2F5N2O3- 1 438.9681 0.4 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 96.9907 124967.6 85 + 113.0209 82583.3 56 + 116.997 83125.2 56 + 136.0203 67342.5 46 + 156.0267 72161.5 49 + 174.9596 1011336.6 691 + 185.9522 45617.2 31 + 199.9547 42217.1 28 + 255.9549 211425.8 144 + 258.0001 58684.3 40 + 275.961 1461382.2 999 + 284.987 96629.5 66 + 300.9563 246604.1 168 + 301.9902 361650.5 247 + 402.9924 65524.8 44 + 438.9683 312675.3 213 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352653.txt b/Eawag/MSBNK-Eawag-EQ00352653.txt new file mode 100644 index 0000000000..a107106987 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352653.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00352653 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.319 min +MS$FOCUSED_ION: BASE_PEAK 458.9744 +MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-34ce358513732288dd2d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0147 C6H2F- 1 93.0146 0.94 + 96.9907 C2F3O- 1 96.9907 0.12 + 113.0209 C6H3F2- 1 113.0208 0.64 + 136.0206 C7H3FNO- 2 136.0204 1.51 + 174.9596 C6H3Cl2NO- 4 174.9597 -0.46 + 185.9517 C7H2Cl2NO- 3 185.9519 -0.96 + 199.9548 C7H2Cl2N2O- 3 199.955 -0.81 + 255.9551 C8H3Cl2F3NO- 4 255.9549 0.69 + 258.0003 C13H4ClFN2O- 6 258.0002 0.64 + 275.9611 C8H4Cl2F4NO- 7 275.9612 -0.14 + 294.9611 C13H4Cl2FNO2- 6 294.9609 0.67 + 300.9565 C9H3Cl2F4N2O- 6 300.9564 0.36 + 301.991 C14H4ClFN2O3- 3 301.99 3.41 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 93.0147 39117.1 13 + 96.9907 161020 53 + 113.0209 206095.6 68 + 136.0206 35096.6 11 + 174.9596 2986202 999 + 185.9517 303711.1 101 + 199.9548 227493.2 76 + 255.9551 119824.7 40 + 258.0003 52265.1 17 + 275.9611 123102.2 41 + 294.9611 64962.3 21 + 300.9565 38405.1 12 + 301.991 48183.6 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352654.txt b/Eawag/MSBNK-Eawag-EQ00352654.txt new file mode 100644 index 0000000000..ee5e7989ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352654.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00352654 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.319 min +MS$FOCUSED_ION: BASE_PEAK 458.9744 +MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-bd8b96362eae9fbe2697 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0146 C6H2F- 1 93.0146 0.04 + 96.9907 C2F3O- 1 96.9907 0.05 + 113.0209 C6H3F2- 1 113.0208 0.7 + 174.9596 C6H3Cl2NO- 4 174.9597 -0.64 + 185.9518 C7H2Cl2NO- 3 185.9519 -0.63 + 199.955 C7H2Cl2N2O- 3 199.955 0.11 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 93.0146 168802.5 72 + 96.9907 134387 58 + 113.0209 276212.2 119 + 174.9596 2311027 999 + 185.9518 321439.2 138 + 199.955 196039.3 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352655.txt b/Eawag/MSBNK-Eawag-EQ00352655.txt new file mode 100644 index 0000000000..6f8839686a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352655.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00352655 +RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3526 +CH$NAME: Hexaflumuron +CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H8Cl2F6N2O3 +CH$EXACT_MASS: 459.9816168 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) +CH$LINK: CAS 92756-01-9 +CH$LINK: CHEBI 39383 +CH$LINK: KEGG C18861 +CH$LINK: PUBCHEM CID:91741 +CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82839 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.319 min +MS$FOCUSED_ION: BASE_PEAK 458.9744 +MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-4900000000-3c14981d2045aa98283e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.31 + 73.0082 C6H- 1 73.0084 -1.95 + 93.0146 C6H2F- 1 93.0146 -0.29 + 96.9908 C2F3O- 1 96.9907 0.91 + 103.0062 C6HNO- 1 103.0064 -2.05 + 113.0209 C6H3F2- 1 113.0208 0.7 + 174.9597 C6H3Cl2NO- 4 174.9597 -0.38 + 185.9517 C7H2Cl2NO- 3 185.9519 -0.87 + 199.9551 C7H2Cl2N2O- 3 199.955 0.64 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.9957 18402.4 30 + 73.0082 26334.8 43 + 93.0146 396038.9 656 + 96.9908 98873.3 163 + 103.0062 12655.5 20 + 113.0209 193376.9 320 + 174.9597 602299.1 999 + 185.9517 144144.6 239 + 199.9551 102687.1 170 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352701.txt b/Eawag/MSBNK-Eawag-EQ00352701.txt new file mode 100644 index 0000000000..8b9d9cb169 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352701.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00352701 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0090000000-67bbccb7b65f89237f6c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 228.0241 C13H8O2S+ 2 228.024 0.58 + 271.0301 C11H12ClN2O2S+ 1 271.0303 -0.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 228.0241 7147946 999 + 271.0301 3121093 436 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352702.txt b/Eawag/MSBNK-Eawag-EQ00352702.txt new file mode 100644 index 0000000000..e588d4cd62 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352702.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00352702 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0090000000-05cac6adb6f318e58b58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0365 C10H9ClNO+ 2 194.0367 -1.24 + 228.0241 C13H8O2S+ 2 228.024 0.71 + 271.0301 C11H12ClN2O2S+ 1 271.0303 -0.67 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 194.0365 1299820.1 122 + 228.0241 10637426 999 + 271.0301 1700769.8 159 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352703.txt b/Eawag/MSBNK-Eawag-EQ00352703.txt new file mode 100644 index 0000000000..96eed1743e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352703.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00352703 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0910000000-829a08aa9db21683dbb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.85 + 56.0494 C3H6N+ 1 56.0495 -1.63 + 83.0854 C6H11+ 1 83.0855 -1.88 + 115.0542 C9H7+ 1 115.0542 -0.41 + 116.0619 C9H8+ 2 116.0621 -1.6 + 132.0806 C9H10N+ 1 132.0808 -1.47 + 133.0885 C9H11N+ 1 133.0886 -0.39 + 151.0308 C9H8Cl+ 2 151.0309 -0.82 + 159.0676 C10H9NO+ 2 159.0679 -1.93 + 168.0572 C12H8O+ 2 168.057 1.31 + 176.026 C10H7ClN+ 2 176.0262 -0.97 + 194.0365 C10H9ClNO+ 2 194.0367 -1.16 + 228.0242 C13H8O2S+ 2 228.024 0.98 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0542 92381.9 10 + 56.0494 97288.2 11 + 83.0854 161146.4 18 + 115.0542 176252.9 20 + 116.0619 168626.5 19 + 132.0806 153250.6 18 + 133.0885 152344 17 + 151.0308 1110327.4 130 + 159.0676 85531.4 10 + 168.0572 8489876 999 + 176.026 168705.7 19 + 194.0365 1970198.9 231 + 228.0242 2551654 300 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352704.txt b/Eawag/MSBNK-Eawag-EQ00352704.txt new file mode 100644 index 0000000000..c1766fdb67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352704.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00352704 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-66ecd35f52fbd61bf1ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.48 + 56.0494 C3H6N+ 1 56.0495 -0.81 + 83.0853 C6H11+ 1 83.0855 -2.71 + 115.0541 C9H7+ 2 115.0542 -1.47 + 116.0619 C9H8+ 2 116.0621 -1.01 + 132.0805 C9H10N+ 1 132.0808 -2.05 + 133.0884 C9H11N+ 1 133.0886 -1.54 + 141.0571 C10H7N+ 1 141.0573 -1.61 + 143.0602 C9H7N2+ 1 143.0604 -1.49 + 151.0307 C9H8Cl+ 2 151.0309 -1.23 + 153.0338 C8H8ClN+ 2 153.034 -1.12 + 159.0675 C10H9NO+ 1 159.0679 -2.6 + 168.0572 C12H8O+ 2 168.057 1.31 + 176.0259 C10H7ClN+ 2 176.0262 -1.32 + 228.0237 C13H8O2S+ 2 228.024 -1.29 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0541 225597.7 38 + 56.0494 395634.5 67 + 83.0853 140717 24 + 115.0541 1259312.5 215 + 116.0619 1336529.1 228 + 132.0805 352209.4 60 + 133.0884 793542.6 135 + 141.0571 65639.1 11 + 143.0602 175453.3 30 + 151.0307 2691585 461 + 153.0338 179084.3 30 + 159.0675 299326.4 51 + 168.0572 5832680 999 + 176.0259 546583.4 93 + 228.0237 203841.5 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352705.txt b/Eawag/MSBNK-Eawag-EQ00352705.txt new file mode 100644 index 0000000000..9c6763702f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352705.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00352705 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-a6c7e86e0a5fe24cf94a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.65 + 56.0494 C3H6N+ 1 56.0495 -1.08 + 83.0855 C6H11+ 1 83.0855 0.23 + 115.0541 C9H7+ 2 115.0542 -1.34 + 116.0619 C9H8+ 2 116.0621 -1.4 + 117.057 C8H7N+ 1 117.0573 -2.62 + 125.0152 C7H6Cl+ 1 125.0153 -0.66 + 132.0806 C9H10N+ 1 132.0808 -1.24 + 133.0884 C9H11N+ 1 133.0886 -1.42 + 140.0494 C10H6N+ 1 140.0495 -0.47 + 141.0575 C10H7N+ 1 141.0573 1.41 + 143.0601 C9H7N2+ 1 143.0604 -1.92 + 149.0152 C9H6Cl+ 2 149.0153 -0.6 + 151.0306 C9H8Cl+ 2 151.0309 -1.93 + 153.0336 C11H5O+ 2 153.0335 0.87 + 159.0677 C10H9NO+ 2 159.0679 -0.87 + 168.0571 C12H8O+ 2 168.057 1.03 + 194.0366 C10H9ClNO+ 2 194.0367 -0.61 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0542 262934.6 90 + 56.0494 465122.4 159 + 83.0855 105606.3 36 + 115.0541 2004309.8 687 + 116.0619 2914431.5 999 + 117.057 206085.9 70 + 125.0152 89877.6 30 + 132.0806 314837.6 107 + 133.0884 1064555.4 364 + 140.0494 143891.9 49 + 141.0575 169303.4 58 + 143.0601 187884.6 64 + 149.0152 49051.4 16 + 151.0306 1500222.8 514 + 153.0336 337989.8 115 + 159.0677 324763.2 111 + 168.0571 1559371.6 534 + 194.0366 152261 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352706.txt b/Eawag/MSBNK-Eawag-EQ00352706.txt new file mode 100644 index 0000000000..4246e1be76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352706.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00352706 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-ebd908525e70b2c5ca83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.78 + 56.0494 C3H6N+ 1 56.0495 -0.74 + 83.0852 C6H11+ 1 83.0855 -3.45 + 91.0542 C7H7+ 1 91.0542 0.25 + 115.0541 C9H7+ 2 115.0542 -0.87 + 116.0619 C9H8+ 2 116.0621 -1.14 + 117.0572 C8H7N+ 1 117.0573 -0.47 + 118.0652 C8H8N+ 1 118.0651 0.48 + 125.0152 C7H6Cl+ 1 125.0153 -0.17 + 130.0652 C9H8N+ 1 130.0651 0.19 + 132.0807 C9H10N+ 1 132.0808 -0.43 + 133.0884 C9H11N+ 1 133.0886 -1.31 + 140.0496 C10H6N+ 1 140.0495 0.95 + 141.0575 C10H7N+ 1 141.0573 1.41 + 143.0602 C9H7N2+ 1 143.0604 -0.96 + 151.0307 C9H8Cl+ 2 151.0309 -1.23 + 153.0338 C8H8ClN+ 2 153.034 -1.12 + 159.0679 C10H9NO+ 2 159.0679 0.37 + 176.026 C10H7ClN+ 2 176.0262 -0.89 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0542 320767.8 70 + 56.0494 469058 103 + 83.0852 72891.7 16 + 91.0542 97951.5 21 + 115.0541 3054935.5 673 + 116.0619 4532601 999 + 117.0572 255302.5 56 + 118.0652 144831.3 31 + 125.0152 244091.8 53 + 130.0652 70223.4 15 + 132.0807 464641.9 102 + 133.0884 950086.9 209 + 140.0496 211268.7 46 + 141.0575 291464.7 64 + 143.0602 212089.8 46 + 151.0307 629548.2 138 + 153.0338 507899.2 111 + 159.0679 249859.1 55 + 176.026 151840.1 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352707.txt b/Eawag/MSBNK-Eawag-EQ00352707.txt new file mode 100644 index 0000000000..767f27dcd7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352707.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00352707 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-1900000000-fbfdf4b02fc23ac23901 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.72 + 56.0495 C3H6N+ 1 56.0495 -0.4 + 65.0385 C5H5+ 1 65.0386 -0.54 + 89.0385 C7H5+ 1 89.0386 -1.05 + 91.0541 C7H7+ 1 91.0542 -1.17 + 115.0541 C9H7+ 2 115.0542 -1.14 + 116.0619 C9H8+ 2 116.0621 -1.01 + 117.0573 C8H7N+ 1 117.0573 0.31 + 118.065 C8H8N+ 1 118.0651 -0.87 + 125.0152 C7H6Cl+ 1 125.0153 -0.11 + 130.065 C9H8N+ 1 130.0651 -0.63 + 132.0806 C9H10N+ 1 132.0808 -1.01 + 138.0101 C10H2O+ 2 138.01 0.82 + 140.0497 C10H6N+ 1 140.0495 1.71 + 141.0573 C10H7N+ 1 141.0573 0.22 + 149.0151 C9H6Cl+ 2 149.0153 -0.91 + 153.0337 C11H5O+ 2 153.0335 1.17 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0542 300056 76 + 56.0495 216546.3 55 + 65.0385 74639.1 18 + 89.0385 268776.9 68 + 91.0541 328889.6 83 + 115.0541 3926340 999 + 116.0619 2929398.5 745 + 117.0573 349717.8 88 + 118.065 314434.6 80 + 125.0152 335468.6 85 + 130.065 120327.9 30 + 132.0806 415470.2 105 + 138.0101 142375.5 36 + 140.0497 160367.3 40 + 141.0573 113753.6 28 + 149.0151 139997.2 35 + 153.0337 187455.8 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352708.txt b/Eawag/MSBNK-Eawag-EQ00352708.txt new file mode 100644 index 0000000000..dd5c595770 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352708.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00352708 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-3900000000-864ca6ef7ce6572f1076 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.6 + 56.0494 C3H6N+ 1 56.0495 -1.02 + 63.0229 C5H3+ 1 63.0229 -0.96 + 65.0386 C5H5+ 1 65.0386 -0.07 + 89.0385 C7H5+ 1 89.0386 -0.36 + 90.0465 C7H6+ 1 90.0464 1.19 + 91.0542 C7H7+ 1 91.0542 -0.67 + 98.9995 C5H4Cl+ 1 98.9996 -0.62 + 103.0543 C8H7+ 1 103.0542 0.54 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.062 C9H8+ 1 116.0621 -0.29 + 117.0573 C8H7N+ 1 117.0573 0.05 + 118.0649 C8H8N+ 1 118.0651 -1.65 + 125.0152 C7H6Cl+ 1 125.0153 -0.17 + 138.0106 C7H5ClN+ 2 138.0105 0.5 + 149.0153 C9H6Cl+ 2 149.0153 0.42 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0543 193666.2 44 + 56.0494 105196.4 24 + 63.0229 137902.3 31 + 65.0386 281207.9 64 + 89.0385 759990.9 175 + 90.0465 222012.6 51 + 91.0542 549382.7 126 + 98.9995 114828.4 26 + 103.0543 62244.1 14 + 115.0542 4324099.5 999 + 116.062 821873 189 + 117.0573 434745.8 100 + 118.0649 140644.6 32 + 125.0152 234909.1 54 + 138.0106 144781.7 33 + 149.0153 55703.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352709.txt b/Eawag/MSBNK-Eawag-EQ00352709.txt new file mode 100644 index 0000000000..6337330f50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352709.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00352709 +RECORD_TITLE: Hexythiazox; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3527 +CH$NAME: Hexythiazox +CH$NAME: 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H21ClN2O2S +CH$EXACT_MASS: 352.1012266 +CH$SMILES: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl +CH$IUPAC: InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21) +CH$LINK: CAS 78587-05-0 +CH$LINK: PUBCHEM CID:4560140 +CH$LINK: INCHIKEY XGWIJUOSCAQSSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3753586 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-381 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.150 min +MS$FOCUSED_ION: BASE_PEAK 353.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.1085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-6900000000-741fb1322c18199b40ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.44 + 63.0229 C5H3+ 1 63.0229 -1.02 + 65.0385 C5H5+ 1 65.0386 -0.77 + 89.0385 C7H5+ 1 89.0386 -0.79 + 90.0463 C7H6+ 1 90.0464 -1.02 + 91.0542 C7H7+ 1 91.0542 0.17 + 103.0542 C8H7+ 1 103.0542 -0.35 + 113.0387 C9H5+ 1 113.0386 1.03 + 115.0541 C9H7+ 2 115.0542 -0.74 + 116.0619 C9H8+ 2 116.0621 -1.6 + 117.0572 C8H7N+ 1 117.0573 -0.86 + 125.0152 C7H6Cl+ 1 125.0153 -0.17 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0542 96212.6 32 + 63.0229 413318 141 + 65.0385 434693.5 148 + 89.0385 959808.6 327 + 90.0463 240430.1 82 + 91.0542 488078.2 166 + 103.0542 54254.2 18 + 113.0387 50650.3 17 + 115.0541 2924309 999 + 116.0619 119097.4 40 + 117.0572 304969.7 104 + 125.0152 125111.9 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352901.txt b/Eawag/MSBNK-Eawag-EQ00352901.txt new file mode 100644 index 0000000000..3cc1bd3bd2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352901.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00352901 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kb-0390000000-4a07261b110b8934892e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0132 C2H2NO+ 1 56.0131 1.22 + 75.044 C3H7O2+ 1 75.0441 -0.12 + 150.0105 C8H5ClN+ 5 150.0105 -0.05 + 168.021 C8H7ClNO+ 5 168.0211 -0.14 + 190.0054 C10H5ClNO+ 6 190.0054 -0.12 + 214.0736 C12H10N2O2+ 6 214.0737 -0.15 + 217.0163 C11H6ClN2O+ 5 217.0163 0.04 + 218.0424 C9H7F3NO2+ 6 218.0423 0.1 + 249.0425 C12H10ClN2O2+ 5 249.0425 -0.22 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0132 861453.3 104 + 75.044 373750.6 45 + 150.0105 1345651.4 163 + 168.021 1708399.1 207 + 190.0054 1276119.9 155 + 214.0736 163603.4 19 + 217.0163 628317.1 76 + 218.0424 3226014.5 391 + 249.0425 8224550.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352902.txt b/Eawag/MSBNK-Eawag-EQ00352902.txt new file mode 100644 index 0000000000..3d3d180545 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352902.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ00352902 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-2790000000-876aca86c58a3544107d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.26 + 75.0441 C3H7O2+ 1 75.0441 0.49 + 81.0147 C2H3F2O+ 1 81.0146 0.66 + 104.0493 C7H6N+ 1 104.0495 -1.57 + 137.0153 C8H6Cl+ 4 137.0153 -0.03 + 150.0106 C8H5ClN+ 5 150.0105 0.35 + 150.055 C8H8NO2+ 2 150.055 0.33 + 155.0604 C10H7N2+ 2 155.0604 -0.07 + 160.0506 C8H6N3O+ 2 160.0505 0.58 + 162.0105 C9H5ClN+ 6 162.0105 -0.11 + 164.0259 ClF2H11O5+ 5 164.0258 0.75 + 168.0211 C8H7ClNO+ 5 168.0211 -0.05 + 179.0258 C10H8ClO+ 4 179.0258 -0.25 + 180.021 C9H7ClNO+ 6 180.0211 -0.22 + 189.0215 C10H6ClN2+ 5 189.0214 0.64 + 190.0054 C10H5ClNO+ 6 190.0054 -0.12 + 195.0208 C10H8ClO2+ 5 195.0207 0.1 + 203.0188 C8H4F3NO2+ 6 203.0189 -0.1 + 204.0085 C10H5ClN2O+ 5 204.0085 -0.1 + 208.016 C10H7ClNO2+ 6 208.016 0.09 + 214.0736 C12H10N2O2+ 6 214.0737 -0.36 + 217.0164 C11H6ClN2O+ 5 217.0163 0.19 + 218.0423 C9H7F3NO2+ 6 218.0423 0.03 + 219.032 C11H8ClN2O+ 6 219.032 0.02 + 249.0425 C12H10ClN2O2+ 5 249.0425 -0.15 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0131 4140239.8 680 + 75.0441 296268.2 48 + 81.0147 174489.1 28 + 104.0493 144895.5 23 + 137.0153 120765.4 19 + 150.0106 2722533.5 447 + 150.055 260874.2 42 + 155.0604 196207.3 32 + 160.0506 322395.2 53 + 162.0105 259736.8 42 + 164.0259 117742.3 19 + 168.0211 4014160 660 + 179.0258 170411.1 28 + 180.021 215098.7 35 + 189.0215 810522.8 133 + 190.0054 3114296.2 512 + 195.0208 499350 82 + 203.0188 3726493.8 612 + 204.0085 145601.3 23 + 208.016 361959.2 59 + 214.0736 290541 47 + 217.0164 2008799.9 330 + 218.0423 6073568 999 + 219.032 987902.1 162 + 249.0425 1525011.5 250 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352903.txt b/Eawag/MSBNK-Eawag-EQ00352903.txt new file mode 100644 index 0000000000..6a4abc696f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352903.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ00352903 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2960000000-d606a499fa0454fb0eac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.13 + 75.0441 C3H7O2+ 1 75.0441 0.39 + 81.0147 C2H3F2O+ 1 81.0146 0.94 + 104.0495 C7H6N+ 1 104.0495 0.19 + 116.062 C9H8+ 2 116.0621 -0.16 + 127.0417 C9H5N+ 2 127.0417 0.47 + 128.0622 C10H8+ 2 128.0621 1.54 + 132.0445 C8H6NO+ 2 132.0444 0.5 + 134.0238 C7H4NO2+ 2 134.0237 1.16 + 137.0153 C8H6Cl+ 3 137.0153 0.31 + 142.0655 C10H8N+ 1 142.0651 2.73 + 150.0105 C8H5ClN+ 5 150.0105 0.15 + 150.055 C8H8NO2+ 2 150.055 0.13 + 155.0604 C10H7N2+ 2 155.0604 0.42 + 160.0503 C8H6N3O+ 3 160.0505 -1.52 + 162.0104 C9H5ClN+ 6 162.0105 -0.39 + 164.0263 C9H7ClN+ 6 164.0262 0.76 + 165.0339 C9H8ClN+ 6 165.034 -0.71 + 167.0258 C9H8ClO+ 4 167.0258 -0.26 + 168.021 C8H7ClNO+ 5 168.0211 -0.14 + 177.0339 C10H8ClN+ 6 177.034 -0.49 + 179.0257 C10H8ClO+ 4 179.0258 -0.51 + 180.0209 C9H7ClNO+ 6 180.0211 -0.81 + 189.0214 C10H6ClN2+ 6 189.0214 0.07 + 190.0054 C10H5ClNO+ 6 190.0054 -0.2 + 195.0209 C10H8ClO2+ 5 195.0207 0.65 + 203.0188 C8H4F3NO2+ 6 203.0189 -0.1 + 204.0085 C10H5ClN2O+ 5 204.0085 -0.03 + 208.0158 C10H7ClNO2+ 6 208.016 -0.86 + 217.0163 C11H6ClN2O+ 5 217.0163 0.11 + 218.0423 C9H7F3NO2+ 7 218.0423 -0.32 + 219.0319 C11H8ClN2O+ 6 219.032 -0.4 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 56.0131 4368107.5 433 + 75.0441 269275.8 26 + 81.0147 162744.3 16 + 104.0495 787591.7 78 + 116.062 108685.5 10 + 127.0417 111341.9 11 + 128.0622 231510.2 22 + 132.0445 584993.7 58 + 134.0238 177241.3 17 + 137.0153 206283.2 20 + 142.0655 112338.1 11 + 150.0105 2258845.8 224 + 150.055 259196.1 25 + 155.0604 418930.9 41 + 160.0503 371083.5 36 + 162.0104 1994048.5 197 + 164.0263 294392.5 29 + 165.0339 140067.9 13 + 167.0258 492157 48 + 168.021 3624443.8 359 + 177.0339 305938.1 30 + 179.0257 580521.3 57 + 180.0209 504211.4 50 + 189.0214 1104693.2 109 + 190.0054 2766141.5 274 + 195.0209 950306.7 94 + 203.0188 10066491 999 + 204.0085 364527.6 36 + 208.0158 394020.3 39 + 217.0163 799968.2 79 + 218.0423 1116473 110 + 219.0319 704645.8 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352904.txt b/Eawag/MSBNK-Eawag-EQ00352904.txt new file mode 100644 index 0000000000..0943cabead --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352904.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ00352904 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1940000000-08776fe17779a5da1048 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.47 + 75.0441 C3H7O2+ 1 75.0441 0.79 + 90.0339 C6H4N+ 1 90.0338 1.06 + 95.0491 C6H7O+ 2 95.0491 -0.9 + 104.0495 C7H6N+ 1 104.0495 0.26 + 106.0287 C6H4NO+ 1 106.0287 -0.71 + 115.0542 C9H7+ 2 115.0542 0.05 + 116.0621 C9H8+ 2 116.0621 0.17 + 122.9996 C7H4Cl+ 3 122.9996 0.16 + 126.0465 C10H6+ 2 126.0464 1.1 + 127.0417 C9H5N+ 2 127.0417 0.53 + 128.0622 C10H8+ 2 128.0621 0.95 + 132.0444 C8H6NO+ 2 132.0444 0.15 + 134.0237 C7H4NO2+ 2 134.0237 0.14 + 142.0651 C10H8N+ 2 142.0651 0.16 + 149.0152 C9H6Cl+ 4 149.0153 -0.2 + 150.0106 C8H5ClN+ 4 150.0105 0.56 + 152.0024 C8H5ClO+ 4 152.0023 0.43 + 155.0605 C10H7N2+ 2 155.0604 0.91 + 162.0105 C9H5ClN+ 6 162.0105 0.08 + 164.0026 C9H5ClO+ 4 164.0023 1.54 + 164.0259 ClF2H11O5+ 5 164.0258 1.02 + 165.0341 C9H8ClN+ 5 165.034 0.86 + 166.0054 C8H5ClNO+ 5 166.0054 -0.08 + 167.0259 C9H8ClO+ 4 167.0258 0.47 + 168.0211 C8H7ClNO+ 5 168.0211 0.13 + 175.0061 F3H6O7+ 6 175.006 0.35 + 177.0339 C10H8ClN+ 6 177.034 -0.66 + 179.026 C10H8ClO+ 5 179.0258 0.77 + 180.0211 C9H7ClNO+ 6 180.0211 -0.05 + 189.0214 C10H6ClN2+ 6 189.0214 -0.09 + 190.0054 C10H5ClNO+ 6 190.0054 0.12 + 195.0211 C5H5F2N2O4+ 5 195.0212 -0.6 + 203.0189 C8H4F3NO2+ 6 203.0189 0.13 + 208.016 C10H7ClNO2+ 6 208.016 -0.13 + 217.0165 C11H6ClN2O+ 6 217.0163 0.68 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 56.0131 3566002.2 416 + 75.0441 167398.3 19 + 90.0339 178026.5 20 + 95.0491 274037.9 32 + 104.0495 1062155.8 124 + 106.0287 158823.5 18 + 115.0542 285888.3 33 + 116.0621 200404 23 + 122.9996 294241.8 34 + 126.0465 129024.1 15 + 127.0417 627206.1 73 + 128.0622 421589.6 49 + 132.0444 458559.7 53 + 134.0237 1770945 207 + 142.0651 274782.9 32 + 149.0152 658098.9 76 + 150.0106 1751749.4 204 + 152.0024 260106 30 + 155.0605 379548.4 44 + 162.0105 3158035 369 + 164.0026 148027.4 17 + 164.0259 213673.6 24 + 165.0341 132082.5 15 + 166.0054 93365.5 10 + 167.0259 660680.9 77 + 168.0211 2721507.2 318 + 175.0061 126952.2 14 + 177.0339 225000.7 26 + 179.026 440107 51 + 180.0211 577032.9 67 + 189.0214 654117.4 76 + 190.0054 689671 80 + 195.0211 289667 33 + 203.0189 8543306 999 + 208.016 113145.6 13 + 217.0165 121111.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352905.txt b/Eawag/MSBNK-Eawag-EQ00352905.txt new file mode 100644 index 0000000000..0ccab14c6f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352905.txt @@ -0,0 +1,176 @@ +ACCESSION: MSBNK-Eawag-EQ00352905 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zgi-2910000000-a2c2f9d8137e2ba9bb26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 2.84 + 53.0385 C4H5+ 1 53.0386 -1.69 + 56.0131 C2H2NO+ 1 56.0131 0.13 + 63.0229 C5H3+ 2 63.0229 0.25 + 68.9947 CF3+ 1 68.9947 -0.09 + 69.9924 C2NO2+ 1 69.9924 0.42 + 75.0229 C6H3+ 2 75.0229 -0.79 + 75.0441 C3H7O2+ 1 75.0441 1.2 + 77.0385 C6H5+ 2 77.0386 -0.8 + 78.0338 C5H4N+ 1 78.0338 -0.26 + 83.0291 C5H4F+ 2 83.0292 -1.13 + 89.0386 C7H5+ 2 89.0386 0.07 + 90.0339 C6H4N+ 1 90.0338 1.23 + 93.0574 C6H7N+ 1 93.0573 0.73 + 95.0491 C6H7O+ 2 95.0491 -0.01 + 96.0444 C5H6NO+ 2 96.0444 0.46 + 102.0464 C8H6+ 2 102.0464 0.21 + 103.0543 C8H7+ 2 103.0542 0.26 + 104.0495 C7H6N+ 1 104.0495 -0.03 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 106.0288 C6H4NO+ 2 106.0287 0.44 + 113.0386 C9H5+ 2 113.0386 0.16 + 114.034 C8H4N+ 1 114.0338 1.5 + 115.0418 C8H5N+ 1 115.0417 1.27 + 115.0542 C9H7+ 2 115.0542 0.05 + 116.0495 C8H6N+ 1 116.0495 -0.07 + 116.0621 C9H8+ 2 116.0621 0.17 + 122.9996 C7H4Cl+ 3 122.9996 -0.03 + 124.0076 C7H5Cl+ 3 124.0074 1.05 + 125.0154 C7H6Cl+ 3 125.0153 1.56 + 126.0338 C9H4N+ 2 126.0338 -0.45 + 126.0465 C10H6+ 2 126.0464 0.74 + 127.0417 C9H5N+ 2 127.0417 0.17 + 128.0621 C10H8+ 2 128.0621 0.47 + 132.0445 C8H6NO+ 2 132.0444 0.73 + 134.0236 C7H4NO2+ 2 134.0237 -0.09 + 136.0074 C8H5Cl+ 3 136.0074 0.06 + 137.0154 C8H6Cl+ 3 137.0153 1.42 + 140.0496 C10H6N+ 2 140.0495 1.2 + 141.0574 C10H7N+ 2 141.0573 0.46 + 142.0651 C10H8N+ 2 142.0651 -0.27 + 144.0445 C9H6NO+ 3 144.0444 1.11 + 146.9998 C9H4Cl+ 4 146.9996 1.52 + 148.0076 C4H4ClFN3+ 3 148.0072 2.47 + 149.0152 C9H6Cl+ 4 149.0153 -0.51 + 150.0106 C8H5ClN+ 5 150.0105 0.35 + 152.0023 C8H5ClO+ 4 152.0023 -0.27 + 154.04 C9H4N3+ 3 154.04 0.42 + 155.0603 C10H7N2+ 2 155.0604 -0.17 + 157.0283 C5H4FN3O2+ 3 157.0282 0.44 + 161.0026 C9H4ClN+ 6 161.0027 -0.23 + 162.0105 C9H5ClN+ 6 162.0105 -0.3 + 163.0059 C8H4ClN2+ 3 163.0058 0.95 + 164.0029 C9H5ClO+ 5 164.0023 3.12 + 166.0055 C8H5ClNO+ 5 166.0054 0.65 + 167.0259 C9H8ClO+ 4 167.0258 0.47 + 168.021 C8H7ClNO+ 5 168.0211 -0.23 + 175.0061 F3H6O7+ 6 175.006 0.26 + 176.0267 C5H4F2N3O2+ 4 176.0266 0.46 + 179.026 C10H8ClO+ 4 179.0258 1.2 + 180.0209 C9H7ClNO+ 6 180.0211 -0.98 + 189.0213 C10H6ClN2+ 6 189.0214 -0.73 + 190.0055 C10H5ClNO+ 6 190.0054 0.6 + 195.0211 C5H5F2N2O4+ 5 195.0212 -0.36 + 203.0189 C8H4F3NO2+ 6 203.0189 0.13 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 51.0231 64756.8 13 + 53.0385 141798.2 29 + 56.0131 3221183.2 662 + 63.0229 52272.3 10 + 68.9947 447321.2 92 + 69.9924 82625.3 17 + 75.0229 110115.8 22 + 75.0441 88981.5 18 + 77.0385 101313.7 20 + 78.0338 176976.7 36 + 83.0291 75145.2 15 + 89.0386 148186.5 30 + 90.0339 199941.8 41 + 93.0574 48603.5 10 + 95.0491 623188.9 128 + 96.0444 207397.2 42 + 102.0464 126232.4 25 + 103.0543 70867.6 14 + 104.0495 798912 164 + 105.0448 165758.2 34 + 106.0288 1170788.1 240 + 113.0386 216860.2 44 + 114.034 207081.6 42 + 115.0418 51536 10 + 115.0542 730589.2 150 + 116.0495 56610.3 11 + 116.0621 428569.7 88 + 122.9996 794472.8 163 + 124.0076 92898.2 19 + 125.0154 59874 12 + 126.0338 196268.4 40 + 126.0465 234769.7 48 + 127.0417 1575788.4 324 + 128.0621 604577.2 124 + 132.0445 357013.3 73 + 134.0236 4855134 999 + 136.0074 212049.5 43 + 137.0154 198039.3 40 + 140.0496 107665.7 22 + 141.0574 86998.8 17 + 142.0651 340675.2 70 + 144.0445 157154 32 + 146.9998 158594.7 32 + 148.0076 76937.5 15 + 149.0152 917734.7 188 + 150.0106 1814770.5 373 + 152.0023 649653.9 133 + 154.04 431908.9 88 + 155.0603 350333.5 72 + 157.0283 68896.1 14 + 161.0026 153844.9 31 + 162.0105 2260488.8 465 + 163.0059 165677.8 34 + 164.0029 240059.5 49 + 166.0055 99413.1 20 + 167.0259 483174.6 99 + 168.021 1865276.4 383 + 175.0061 122959.2 25 + 176.0267 156034.3 32 + 179.026 204253.1 42 + 180.0209 473013.9 97 + 189.0213 282577.2 58 + 190.0055 120086.2 24 + 195.0211 78356.8 16 + 203.0189 4428600.5 911 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352906.txt b/Eawag/MSBNK-Eawag-EQ00352906.txt new file mode 100644 index 0000000000..9ba17901d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352906.txt @@ -0,0 +1,182 @@ +ACCESSION: MSBNK-Eawag-EQ00352906 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-2900000000-48338cb6f664573fb915 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0153 C4H2+ 1 50.0151 3.16 + 51.023 C4H3+ 1 51.0229 1.12 + 53.0386 C4H5+ 1 53.0386 0.54 + 56.0131 C2H2NO+ 1 56.0131 0.13 + 63.023 C5H3+ 2 63.0229 1.1 + 65.0386 C5H5+ 2 65.0386 -0.13 + 68.9947 CF3+ 1 68.9947 0.35 + 69.9923 C2NO2+ 1 69.9924 -1.21 + 75.0229 C6H3+ 2 75.0229 -0.58 + 77.0021 C5HO+ 2 77.0022 -1.68 + 77.0385 C6H5+ 2 77.0386 -0.6 + 78.0338 C5H4N+ 1 78.0338 0.13 + 83.0292 C5H4F+ 2 83.0292 -0.03 + 89.0385 C7H5+ 2 89.0386 -0.79 + 90.0338 C6H4N+ 1 90.0338 -0.46 + 90.0463 C7H6+ 2 90.0464 -0.66 + 93.0572 C6H7N+ 1 93.0573 -1.07 + 95.0492 C6H7O+ 3 95.0491 0.55 + 96.0444 C5H6NO+ 2 96.0444 0.22 + 99.023 C8H3+ 2 99.0229 1.14 + 100.0181 C7H2N+ 1 100.0182 -0.78 + 102.0465 C8H6+ 2 102.0464 0.58 + 103.0542 C8H7+ 2 103.0542 0.11 + 104.0494 C7H6N+ 1 104.0495 -0.33 + 105.0447 C6H5N2+ 1 105.0447 0.12 + 106.0288 C6H4NO+ 2 106.0287 0.51 + 109.0323 C6H4FN+ 1 109.0322 0.91 + 113.0388 C9H5+ 2 113.0386 1.65 + 114.0339 C8H4N+ 1 114.0338 0.57 + 114.0463 C4H5FN3+ 2 114.0462 0.82 + 115.0543 C9H7+ 2 115.0542 0.25 + 116.0496 C8H6N+ 1 116.0495 0.72 + 116.062 C9H8+ 2 116.0621 -0.23 + 122.9996 C7H4Cl+ 3 122.9996 -0.22 + 123.9949 C6H3ClN+ 3 123.9949 0.27 + 124.0076 C7H5Cl+ 3 124.0074 1.54 + 125.0153 C7H6Cl+ 3 125.0153 0.16 + 126.0339 C9H4N+ 2 126.0338 0.46 + 126.0464 C10H6+ 2 126.0464 -0.05 + 127.0417 C9H5N+ 2 127.0417 0.23 + 128.0495 C9H6N+ 2 128.0495 0.49 + 128.062 C10H8+ 2 128.0621 -0.72 + 129.0446 C8H5N2+ 1 129.0447 -0.77 + 132.0443 C8H6NO+ 2 132.0444 -0.31 + 134.0237 C7H4NO2+ 2 134.0237 0.02 + 134.9994 C3H3ClFN3+ 4 134.9994 0.28 + 136.0075 C8H5Cl+ 3 136.0074 0.85 + 140.0496 C10H6N+ 2 140.0495 1.2 + 141.0576 C10H7N+ 2 141.0573 1.97 + 142.0654 C10H8N+ 2 142.0651 1.77 + 144.0445 C9H6NO+ 3 144.0444 0.47 + 145.0647 C10H9O+ 3 145.0648 -0.37 + 146.9995 C9H4Cl+ 4 146.9996 -0.45 + 147.9948 C8H3ClN+ 4 147.9949 -0.41 + 148.0075 C4H4ClFN3+ 3 148.0072 1.75 + 149.0152 C9H6Cl+ 4 149.0153 -0.4 + 150.0105 C8H5ClN+ 5 150.0105 0.25 + 152.0023 C8H5ClO+ 4 152.0023 0.03 + 154.0399 C9H4N3+ 3 154.04 -0.17 + 155.0603 C10H7N2+ 2 155.0604 -0.66 + 162.0105 C9H5ClN+ 6 162.0105 0.08 + 163.0057 C8H4ClN2+ 4 163.0058 -0.54 + 164.0022 C4H4ClFN3O+ 4 164.0021 0.52 + 168.0211 C8H7ClNO+ 5 168.0211 -0.05 + 175.0059 F3H6O7+ 5 175.006 -0.52 + 176.0265 C5H4F2N3O2+ 6 176.0266 -0.67 + 180.0211 C9H7ClNO+ 6 180.0211 0.29 + 203.0189 C8H4F3NO2+ 6 203.0189 0.35 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 50.0153 70218.8 16 + 51.023 187279.2 42 + 53.0386 184727.7 42 + 56.0131 2196043.2 501 + 63.023 100682.5 22 + 65.0386 50879.3 11 + 68.9947 928071.8 211 + 69.9923 79240 18 + 75.0229 255418.7 58 + 77.0021 87963 20 + 77.0385 136647.8 31 + 78.0338 585751.7 133 + 83.0292 83736 19 + 89.0385 296980.9 67 + 90.0338 230812.6 52 + 90.0463 60127.9 13 + 93.0572 59477.1 13 + 95.0492 680659.4 155 + 96.0444 265091.8 60 + 99.023 182019.1 41 + 100.0181 95751.8 21 + 102.0465 254052.5 58 + 103.0542 75822.2 17 + 104.0494 359521.8 82 + 105.0447 164757.1 37 + 106.0288 2730440.2 623 + 109.0323 46123.9 10 + 113.0388 316346.7 72 + 114.0339 428959.9 97 + 114.0463 46942.2 10 + 115.0543 1029282.5 235 + 116.0496 101019.1 23 + 116.062 327088.9 74 + 122.9996 1280921.2 292 + 123.9949 48848.6 11 + 124.0076 153566 35 + 125.0153 52202.7 11 + 126.0339 330604.3 75 + 126.0464 261318.9 59 + 127.0417 1578672 360 + 128.0495 128850.5 29 + 128.062 565996 129 + 129.0446 99245.6 22 + 132.0443 203371.7 46 + 134.0237 4374356.5 999 + 134.9994 61458 14 + 136.0075 458536.1 104 + 140.0496 79473.6 18 + 141.0576 86551.8 19 + 142.0654 167849.1 38 + 144.0445 205465.7 46 + 145.0647 48664.7 11 + 146.9995 191561.8 43 + 147.9948 117005 26 + 148.0075 62694.7 14 + 149.0152 797764.2 182 + 150.0105 1196273.8 273 + 152.0023 619792.2 141 + 154.0399 521251.7 119 + 155.0603 228110.8 52 + 162.0105 877966.1 200 + 163.0057 173016.4 39 + 164.0022 144488.9 32 + 168.0211 831054.1 189 + 175.0059 61382.2 14 + 176.0265 127460.8 29 + 180.0211 265620.7 60 + 203.0189 964903.1 220 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352907.txt b/Eawag/MSBNK-Eawag-EQ00352907.txt new file mode 100644 index 0000000000..e861a34e70 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352907.txt @@ -0,0 +1,198 @@ +ACCESSION: MSBNK-Eawag-EQ00352907 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05r0-7900000000-1370059eb3ce5bd71962 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.95 + 51.0229 C4H3+ 1 51.0229 0.22 + 52.0182 C3H2N+ 1 52.0182 1.2 + 53.0386 C4H5+ 1 53.0386 0.32 + 56.0131 C2H2NO+ 1 56.0131 0.19 + 62.0152 C5H2+ 2 62.0151 0.85 + 63.0229 C5H3+ 2 63.0229 0.31 + 64.0182 C4H2N+ 1 64.0182 0.55 + 65.0386 C5H5+ 2 65.0386 -0.01 + 66.0463 C5H6+ 2 66.0464 -0.85 + 68.9947 CF3+ 1 68.9947 0.35 + 69.9924 C2NO2+ 1 69.9924 -0.01 + 72.984 C3H2Cl+ 1 72.984 0.19 + 74.015 C6H2+ 2 74.0151 -1.03 + 75.0229 C6H3+ 2 75.0229 -0.28 + 76.0183 C5H2N+ 1 76.0182 1.21 + 76.0307 C6H4+ 2 76.0308 -0.63 + 77.0022 C5HO+ 2 77.0022 -0.29 + 77.0385 C6H5+ 2 77.0386 -0.7 + 78.0338 C5H4N+ 1 78.0338 0.03 + 83.0291 C5H4F+ 2 83.0292 -0.21 + 87.0231 C7H3+ 2 87.0229 1.94 + 88.0183 C6H2N+ 1 88.0182 1.28 + 88.0308 C7H4+ 2 88.0308 0.03 + 89.0386 C7H5+ 2 89.0386 0.16 + 90.0339 C6H4N+ 1 90.0338 0.3 + 90.0465 C7H6+ 2 90.0464 0.86 + 91.0542 C7H7+ 2 91.0542 -0.37 + 95.0492 C6H7O+ 3 95.0491 0.15 + 96.0444 C5H6NO+ 2 96.0444 0.46 + 96.9841 C5H2Cl+ 2 96.984 1.61 + 98.0151 C8H2+ 2 98.0151 -0.3 + 98.9996 C5H4Cl+ 3 98.9996 0.21 + 99.0229 C8H3+ 2 99.0229 -0.01 + 100.0182 C7H2N+ 1 100.0182 0.29 + 100.0307 C8H4+ 2 100.0308 -0.5 + 101.0386 C8H5+ 2 101.0386 0.46 + 102.0464 C8H6+ 2 102.0464 0.06 + 104.0496 C7H6N+ 1 104.0495 0.92 + 105.0447 C6H5N2+ 1 105.0447 -0.17 + 106.0288 C6H4NO+ 2 106.0287 0.51 + 113.0386 C9H5+ 2 113.0386 0.43 + 114.0339 C8H4N+ 1 114.0338 0.83 + 114.0459 C4H5FN3+ 2 114.0462 -2.45 + 115.0421 C8H5N+ 1 115.0417 3.86 + 115.0542 C9H7+ 2 115.0542 0.12 + 116.0622 C9H8+ 2 116.0621 1.09 + 118.0287 C7H4NO+ 2 118.0287 -0.24 + 118.0413 C8H6O+ 3 118.0413 0 + 119.0492 C8H7O+ 3 119.0491 0.61 + 122.9996 C7H4Cl+ 3 122.9996 0.16 + 123.9947 C6H3ClN+ 3 123.9949 -1.14 + 124.0076 C7H5Cl+ 3 124.0074 1.11 + 125.0152 C7H6Cl+ 4 125.0153 -0.76 + 126.034 C9H4N+ 2 126.0338 1.06 + 126.0465 C10H6+ 2 126.0464 0.68 + 127.0417 C9H5N+ 2 127.0417 0.29 + 128.05 C9H6N+ 2 128.0495 3.95 + 128.062 C10H8+ 2 128.0621 -0.36 + 129.0447 C8H5N2+ 1 129.0447 -0.06 + 132.057 C9H8O+ 3 132.057 -0.1 + 134.0237 C7H4NO2+ 2 134.0237 0.14 + 136.0075 C8H5Cl+ 3 136.0074 0.51 + 140.0494 C10H6N+ 2 140.0495 -0.32 + 141.0574 C10H7N+ 2 141.0573 0.78 + 142.0651 C10H8N+ 2 142.0651 0.05 + 144.0445 C9H6NO+ 3 144.0444 0.89 + 145.0649 C10H9O+ 3 145.0648 0.47 + 149.0152 C9H6Cl+ 4 149.0153 -0.2 + 150.0104 C8H5ClN+ 4 150.0105 -0.66 + 152.0025 C8H5ClO+ 4 152.0023 1.23 + 154.0401 C9H4N3+ 3 154.04 0.82 + 161.0026 C9H4ClN+ 6 161.0027 -0.51 + 162.0103 C9H5ClN+ 5 162.0105 -1.05 + 163.006 C8H4ClN2+ 3 163.0058 1.61 + 168.0211 C8H7ClNO+ 5 168.0211 0.22 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 50.0151 408767.1 146 + 51.0229 793923 285 + 52.0182 83965.6 30 + 53.0386 167330.4 60 + 56.0131 1422829.1 511 + 62.0152 111631.8 40 + 63.0229 476980.2 171 + 64.0182 65012.5 23 + 65.0386 121414.3 43 + 66.0463 67218.3 24 + 68.9947 1764933.8 634 + 69.9924 72629.7 26 + 72.984 279819.7 100 + 74.015 190225.4 68 + 75.0229 804703.1 289 + 76.0183 52854.5 19 + 76.0307 60867.6 21 + 77.0022 213849.8 76 + 77.0385 172889.8 62 + 78.0338 2491874.2 895 + 83.0291 84088.2 30 + 87.0231 136335.8 49 + 88.0183 131411.4 47 + 88.0308 143810.9 51 + 89.0386 972011.1 349 + 90.0339 126630.5 45 + 90.0465 165090.3 59 + 91.0542 88680.4 31 + 95.0492 560565.6 201 + 96.0444 435409.5 156 + 96.9841 151530.8 54 + 98.0151 116144.3 41 + 98.9996 182050.2 65 + 99.0229 768678.6 276 + 100.0182 498867.8 179 + 100.0307 133591.3 48 + 101.0386 122920 44 + 102.0464 433924.9 156 + 104.0496 78298.5 28 + 105.0447 172881 62 + 106.0288 2778701.5 999 + 113.0386 735396.8 264 + 114.0339 778536.4 279 + 114.0459 146077.1 52 + 115.0421 284761 102 + 115.0542 1261229.9 453 + 116.0622 76992.7 27 + 118.0287 40723.5 14 + 118.0413 82918 29 + 119.0492 126522.4 45 + 122.9996 1590972.2 571 + 123.9947 112370.1 40 + 124.0076 265031.5 95 + 125.0152 38684.2 13 + 126.034 289993 104 + 126.0465 189922.1 68 + 127.0417 1138964.4 409 + 128.05 137789.8 49 + 128.062 291022.7 104 + 129.0447 218801.8 78 + 132.057 166993.6 60 + 134.0237 774751.9 278 + 136.0075 653038.4 234 + 140.0494 137609 49 + 141.0574 89951.3 32 + 142.0651 48064.8 17 + 144.0445 91423.4 32 + 145.0649 75741.5 27 + 149.0152 522578 187 + 150.0104 309725.2 111 + 152.0025 202048.5 72 + 154.0401 215177.7 77 + 161.0026 86149.3 30 + 162.0103 101809.1 36 + 163.006 51910.7 18 + 168.0211 147221.1 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352908.txt b/Eawag/MSBNK-Eawag-EQ00352908.txt new file mode 100644 index 0000000000..f5bd0d1bbe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352908.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-Eawag-EQ00352908 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fvi-9300000000-d3c1ece080ec6f20799e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.64 + 51.023 C4H3+ 1 51.0229 0.52 + 52.0182 C3H2N+ 1 52.0182 -0.12 + 52.0307 C4H4+ 1 52.0308 -1.93 + 53.0385 C4H5+ 1 53.0386 -0.69 + 56.0131 C2H2NO+ 1 56.0131 -0.08 + 57.0135 C3H2F+ 1 57.0135 -0.14 + 61.0074 C5H+ 1 61.0073 2.29 + 62.0152 C5H2+ 2 62.0151 0.79 + 63.0229 C5H3+ 2 63.0229 0.07 + 64.0182 C4H2N+ 1 64.0182 -0.04 + 65.0386 C5H5+ 2 65.0386 -0.25 + 66.0464 C5H6+ 2 66.0464 0.3 + 68.9947 CF3+ 1 68.9947 0.24 + 72.9839 C3H2Cl+ 1 72.984 -0.12 + 74.0151 C6H2+ 2 74.0151 -0.2 + 75.0229 C6H3+ 2 75.0229 -0.48 + 76.018 C5H2N+ 1 76.0182 -1.7 + 76.0308 C6H4+ 2 76.0308 0.98 + 77.0024 C5HO+ 2 77.0022 2.48 + 77.0385 C6H5+ 2 77.0386 -0.4 + 78.0338 C5H4N+ 1 78.0338 0.13 + 78.0464 C6H6+ 2 78.0464 -0.5 + 86.0151 C7H2+ 2 86.0151 -0.55 + 87.0229 C7H3+ 2 87.0229 0.01 + 88.0183 C6H2N+ 1 88.0182 1.71 + 88.0307 C7H4+ 2 88.0308 -0.75 + 89.0386 C7H5+ 2 89.0386 0.07 + 90.0342 C6H4N+ 1 90.0338 3.61 + 90.0463 C7H6+ 2 90.0464 -1 + 91.0542 C7H7+ 2 91.0542 -0.03 + 95.0491 C6H7O+ 2 95.0491 -0.5 + 96.0443 C5H6NO+ 1 96.0444 -0.73 + 96.984 C5H2Cl+ 2 96.984 0.59 + 98.0152 C8H2+ 2 98.0151 0.87 + 98.9997 C5H4Cl+ 3 98.9996 0.52 + 99.0229 C8H3+ 2 99.0229 0.06 + 100.0182 C7H2N+ 1 100.0182 -0.09 + 100.0307 C8H4+ 2 100.0308 -0.27 + 101.0388 C8H5+ 2 101.0386 1.82 + 102.0464 C8H6+ 2 102.0464 -0.17 + 105.0448 C6H5N2+ 1 105.0447 0.99 + 106.0288 C6H4NO+ 2 106.0287 0.58 + 113.0386 C9H5+ 2 113.0386 0.09 + 114.0339 C8H4N+ 1 114.0338 0.7 + 114.0462 C4H5FN3+ 2 114.0462 -0.18 + 115.0422 C8H5N+ 1 115.0417 4.72 + 115.0542 C9H7+ 2 115.0542 0.05 + 118.0289 C7H4NO+ 2 118.0287 1.18 + 119.0491 C8H7O+ 3 119.0491 -0.09 + 122.9996 C7H4Cl+ 3 122.9996 -0.09 + 126.0338 C9H4N+ 2 126.0338 -0.51 + 126.0464 C10H6+ 2 126.0464 -0.35 + 127.0417 C9H5N+ 2 127.0417 0.47 + 129.0449 C8H5N2+ 1 129.0447 1 + 132.0569 C9H8O+ 3 132.057 -0.33 + 136.0075 C8H5Cl+ 3 136.0074 0.29 + 140.0495 C10H6N+ 2 140.0495 0.33 + 150.0104 C8H5ClN+ 5 150.0105 -0.46 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 50.0151 745788.3 425 + 51.023 1447335.9 825 + 52.0182 104730.8 59 + 52.0307 56170.4 32 + 53.0385 108173.7 61 + 56.0131 608090.1 346 + 57.0135 38187.8 21 + 61.0074 103416.2 59 + 62.0152 285853.4 163 + 63.0229 996931.1 568 + 64.0182 99910.3 57 + 65.0386 170286.9 97 + 66.0464 58892.8 33 + 68.9947 1750911.6 999 + 72.9839 558154.1 318 + 74.0151 680968.8 388 + 75.0229 1278125 729 + 76.018 88154.9 50 + 76.0308 175850.2 100 + 77.0024 91554.1 52 + 77.0385 139881.4 79 + 78.0338 1646637.5 939 + 78.0464 152470.5 86 + 86.0151 81733.8 46 + 87.0229 269884.3 153 + 88.0183 251425.8 143 + 88.0307 343944.2 196 + 89.0386 1207578.1 688 + 90.0342 44084.5 25 + 90.0463 181123.2 103 + 91.0542 64358.1 36 + 95.0491 314386.6 179 + 96.0443 148169.9 84 + 96.984 230773.9 131 + 98.0152 383036.8 218 + 98.9997 157545.6 89 + 99.0229 705148.4 402 + 100.0182 498482 284 + 100.0307 207378.7 118 + 101.0388 130440.9 74 + 102.0464 370173.9 211 + 105.0448 70236 40 + 106.0288 515511.3 294 + 113.0386 580904.6 331 + 114.0339 453343.1 258 + 114.0462 136077.3 77 + 115.0422 123621.3 70 + 115.0542 711600.9 406 + 118.0289 30645.3 17 + 119.0491 142356.5 81 + 122.9996 647263.4 369 + 126.0338 47183.2 26 + 126.0464 88328.6 50 + 127.0417 414333.8 236 + 129.0449 177125.3 101 + 132.0569 157926.1 90 + 136.0075 274272.2 156 + 140.0495 100848.9 57 + 150.0104 60941.9 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ00352909.txt b/Eawag/MSBNK-Eawag-EQ00352909.txt new file mode 100644 index 0000000000..db21f21fc4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00352909.txt @@ -0,0 +1,154 @@ +ACCESSION: MSBNK-Eawag-EQ00352909 +RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3529 +CH$NAME: Indoxacarb +CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17ClF3N3O7 +CH$EXACT_MASS: 527.0707122 +CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 +CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 +CH$LINK: CAS 144171-61-9 +CH$LINK: CHEBI 38630 +CH$LINK: KEGG D06316 +CH$LINK: PUBCHEM CID:107720 +CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: CHEMSPIDER 96889 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min +MS$FOCUSED_ION: BASE_PEAK 528.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.078 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0wvi-9100000000-8a08c7017bf67825438c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.023 C4H3+ 1 51.0229 0.74 + 52.0182 C3H2N+ 1 52.0182 0.46 + 52.0307 C4H4+ 1 52.0308 -1.64 + 53.0021 C3HO+ 1 53.0022 -2.33 + 53.0386 C4H5+ 1 53.0386 0.03 + 56.0131 C2H2NO+ 1 56.0131 0.67 + 61.0073 C5H+ 2 61.0073 0.42 + 62.0151 C5H2+ 2 62.0151 0.24 + 63.0229 C5H3+ 2 63.0229 0.19 + 64.0183 C4H2N+ 1 64.0182 1.39 + 64.0307 C5H4+ 2 64.0308 -0.2 + 65.0023 C4HO+ 1 65.0022 1.17 + 65.0386 C5H5+ 2 65.0386 -0.25 + 66.0465 C5H6+ 1 66.0464 2.04 + 68.9947 CF3+ 1 68.9947 0.46 + 69.9923 C2NO2+ 1 69.9924 -0.12 + 72.984 C3H2Cl+ 1 72.984 0.3 + 74.0151 C6H2+ 2 74.0151 0.21 + 75.0229 C6H3+ 2 75.0229 0.03 + 76.0182 C5H2N+ 1 76.0182 0.21 + 76.0308 C6H4+ 2 76.0308 0.28 + 77.0021 C5HO+ 2 77.0022 -1.09 + 78.0338 C5H4N+ 1 78.0338 0.22 + 78.0464 C6H6+ 2 78.0464 -0.5 + 86.0151 C7H2+ 2 86.0151 0.34 + 87.0101 C6HN+ 1 87.0104 -2.41 + 87.023 C7H3+ 2 87.0229 0.71 + 88.0183 C6H2N+ 1 88.0182 1.02 + 88.0307 C7H4+ 2 88.0308 -0.4 + 89.0386 C7H5+ 2 89.0386 0.16 + 95.0491 C6H7O+ 2 95.0491 0.07 + 96.0442 C5H6NO+ 1 96.0444 -1.53 + 96.9841 C5H2Cl+ 2 96.984 1.77 + 98.0151 C8H2+ 2 98.0151 0.48 + 99.0103 C7HN+ 1 99.0104 -0.06 + 99.023 C8H3+ 2 99.0229 0.29 + 100.0182 C7H2N+ 1 100.0182 0.6 + 100.0308 C8H4+ 2 100.0308 0.49 + 101.0385 C8H5+ 2 101.0386 -0.67 + 102.0465 C8H6+ 2 102.0464 0.81 + 106.0285 C6H4NO+ 1 106.0287 -2.15 + 113.0386 C9H5+ 2 113.0386 -0.04 + 114.034 C8H4N+ 1 114.0338 1.44 + 115.0416 C8H5N+ 1 115.0417 -0.45 + 115.0543 C9H7+ 2 115.0542 0.39 + 118.0414 C8H6O+ 3 118.0413 0.9 + 122.9996 C7H4Cl+ 3 122.9996 0.03 + 126.0465 C10H6+ 2 126.0464 0.8 + 127.0416 C9H5N+ 2 127.0417 -0.37 + 129.0449 C8H5N2+ 1 129.0447 1.71 + 132.0569 C9H8O+ 3 132.057 -0.56 + 136.0075 C8H5Cl+ 3 136.0074 0.18 + 140.0495 C10H6N+ 2 140.0495 0.33 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 50.0151 1235252.5 720 + 51.023 1706227.9 994 + 52.0182 250872.8 146 + 52.0307 67872.6 39 + 53.0021 72549.2 42 + 53.0386 76722.3 44 + 56.0131 277702.4 161 + 61.0073 339180.4 197 + 62.0151 735568.7 428 + 63.0229 1636457.1 953 + 64.0183 156223.4 91 + 64.0307 23354.9 13 + 65.0023 109965.5 64 + 65.0386 216545.9 126 + 66.0465 50557.8 29 + 68.9947 1713658.6 999 + 69.9923 51759.7 30 + 72.984 758421.9 442 + 74.0151 1344353.2 783 + 75.0229 1632407.6 951 + 76.0182 112172.8 65 + 76.0308 182383.3 106 + 77.0021 64906.1 37 + 78.0338 664138.9 387 + 78.0464 89953.8 52 + 86.0151 270455.2 157 + 87.0101 34908.2 20 + 87.023 452965 264 + 88.0183 236084.9 137 + 88.0307 306155.1 178 + 89.0386 962038.9 560 + 95.0491 204731.9 119 + 96.0442 34954.2 20 + 96.9841 181767.2 105 + 98.0151 929889.1 542 + 99.0103 261465.5 152 + 99.023 362717.6 211 + 100.0182 369524.1 215 + 100.0308 116942.8 68 + 101.0385 68298.3 39 + 102.0465 178056.9 103 + 106.0285 65571.1 38 + 113.0386 451589.7 263 + 114.034 246438.4 143 + 115.0416 57978.3 33 + 115.0543 331114.8 193 + 118.0414 32169.5 18 + 122.9996 180267 105 + 126.0465 76992.7 44 + 127.0416 110507.7 64 + 129.0449 99212.5 57 + 132.0569 69182.6 40 + 136.0075 55297.9 32 + 140.0495 54496.3 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353201.txt b/Eawag/MSBNK-Eawag-EQ00353201.txt new file mode 100644 index 0000000000..28802626dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00353201 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-6f2e97723f81425ac96d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.9226 C6H2Cl3N2O+ 1 222.9227 -0.76 + 240.9332 C6H4Cl3N2O2+ 1 240.9333 -0.34 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 222.9226 942359.6 39 + 240.9332 23855342 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353202.txt b/Eawag/MSBNK-Eawag-EQ00353202.txt new file mode 100644 index 0000000000..b8555e5e15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353202.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00353202 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-cfb99ccb595d7af7dd24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.9383 C5H4Cl3N2O+ 1 212.9384 -0.15 + 222.9227 C6H2Cl3N2O+ 1 222.9227 -0.28 + 240.9332 C6H4Cl3N2O2+ 1 240.9333 -0.41 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 212.9383 1833886.2 87 + 222.9227 2776391 132 + 240.9332 20870460 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353203.txt b/Eawag/MSBNK-Eawag-EQ00353203.txt new file mode 100644 index 0000000000..0872a4a9e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353203.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00353203 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-0090000000-f5863047d166598ce7fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.9171 C4HCl3N+ 1 167.9169 1.11 + 194.9278 C5H2Cl3N2+ 1 194.9278 0.16 + 212.9384 C5H4Cl3N2O+ 1 212.9384 0.13 + 222.9228 C6H2Cl3N2O+ 1 222.9227 0.34 + 240.9334 C6H4Cl3N2O2+ 1 240.9333 0.29 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 167.9171 168190.3 13 + 194.9278 1375765.2 106 + 212.9384 12923840 999 + 222.9228 1330421 102 + 240.9334 9044187 699 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353204.txt b/Eawag/MSBNK-Eawag-EQ00353204.txt new file mode 100644 index 0000000000..fb3edc7e84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353204.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00353204 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0390000000-4e798d8cc92e4784b683 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.9062 C3Cl3+ 1 140.906 1.09 + 159.9589 C5H2Cl2N2+ 1 159.959 -0.23 + 167.9169 C4HCl3N+ 1 167.9169 0.11 + 194.9278 C5H2Cl3N2+ 1 194.9278 -0.16 + 212.9383 C5H4Cl3N2O+ 1 212.9384 -0.37 + 240.9332 C6H4Cl3N2O2+ 1 240.9333 -0.34 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 140.9062 242439.6 15 + 159.9589 775478.4 49 + 167.9169 2766045 174 + 194.9278 3059101 193 + 212.9383 15801467 999 + 240.9332 1397842.5 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353205.txt b/Eawag/MSBNK-Eawag-EQ00353205.txt new file mode 100644 index 0000000000..5d5d077def --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353205.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00353205 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02tc-0940000000-a1dd3204debdbbef37ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.945 C3HCl2+ 1 106.945 0.12 + 131.9403 C4Cl2N+ 1 131.9402 0.58 + 133.956 C4H2Cl2N+ 1 133.9559 1.21 + 140.9061 C3Cl3+ 1 140.906 0.33 + 158.9509 C5HCl2N2+ 1 158.9511 -1.7 + 159.9589 C5H2Cl2N2+ 1 159.959 -0.14 + 167.9169 C4HCl3N+ 1 167.9169 -0.07 + 194.9279 C5H2Cl3N2+ 1 194.9278 0.47 + 212.9384 C5H4Cl3N2O+ 1 212.9384 -0.08 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 106.945 123872.9 16 + 131.9403 368527.8 49 + 133.956 189127.8 25 + 140.9061 2175657.2 289 + 158.9509 198401.3 26 + 159.9589 3104526.5 413 + 167.9169 7506605.5 999 + 194.9279 2849599 379 + 212.9384 7416050 986 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353206.txt b/Eawag/MSBNK-Eawag-EQ00353206.txt new file mode 100644 index 0000000000..9e9e528b23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353206.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00353206 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066u-0900000000-dec82c044d19cb319da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.945 CHCl2+ 1 82.945 0.45 + 98.9872 C4H2ClN+ 1 98.987 2.11 + 106.9451 C3HCl2+ 1 106.945 0.69 + 131.9402 C4Cl2N+ 1 131.9402 0.12 + 133.9558 C4H2Cl2N+ 1 133.9559 -0.95 + 140.9061 C3Cl3+ 1 140.906 0.66 + 158.9513 C5HCl2N2+ 1 158.9511 0.79 + 159.959 C5H2Cl2N2+ 1 159.959 0.44 + 167.917 C4HCl3N+ 1 167.9169 0.56 + 194.9281 C5H2Cl3N2+ 1 194.9278 1.25 + 212.9384 C5H4Cl3N2O+ 1 212.9384 -0.01 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 82.945 227396.7 34 + 98.9872 80444.1 12 + 106.9451 343430.9 52 + 131.9402 571440.1 87 + 133.9558 274127.2 42 + 140.9061 5377638.5 824 + 158.9513 208377.6 31 + 159.959 4250965 651 + 167.917 6517776.5 999 + 194.9281 883440.6 135 + 212.9384 1449434.9 222 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353207.txt b/Eawag/MSBNK-Eawag-EQ00353207.txt new file mode 100644 index 0000000000..3eddd76f6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353207.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00353207 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1900000000-b7eaf26039c2c5eaca90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0182 C4H2N+ 1 64.0182 0.78 + 73.9793 C2HClN+ 1 73.9792 1.21 + 82.9451 CHCl2+ 1 82.945 1.09 + 97.9793 C4HClN+ 1 97.9792 0.97 + 98.9871 C4H2ClN+ 1 98.987 1.03 + 106.9452 C3HCl2+ 1 106.945 2.19 + 107.9403 C2Cl2N+ 1 107.9402 0.62 + 116.906 CCl3+ 1 116.906 0.11 + 124.9901 C5H2ClN2+ 1 124.9901 0.12 + 131.9403 C4Cl2N+ 1 131.9402 0.81 + 132.9481 C4HCl2N+ 1 132.9481 0.15 + 133.9558 C4H2Cl2N+ 1 133.9559 -0.27 + 140.9061 C3Cl3+ 1 140.906 0.33 + 159.959 C5H2Cl2N2+ 1 159.959 0.24 + 167.917 C4HCl3N+ 1 167.9169 0.56 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 64.0182 133462.3 17 + 73.9793 119798.3 15 + 82.9451 907594.2 118 + 97.9793 401537.9 52 + 98.9871 453869 59 + 106.9452 598601.4 78 + 107.9403 796376.4 104 + 116.906 402456.9 52 + 124.9901 739138.4 96 + 131.9403 911648.7 119 + 132.9481 213293.9 27 + 133.9558 104134.8 13 + 140.9061 7643988.5 999 + 159.959 2480745.5 324 + 167.917 1603495.9 209 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353208.txt b/Eawag/MSBNK-Eawag-EQ00353208.txt new file mode 100644 index 0000000000..4551bd7335 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353208.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00353208 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-4900000000-66773c6ec21f47c7fc40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.46 + 64.0182 C4H2N+ 1 64.0182 1.02 + 71.9761 C3HCl+ 1 71.9761 -0.76 + 73.9793 C2HClN+ 1 73.9792 1.11 + 74.9871 C2H2ClN+ 1 74.987 0.31 + 82.945 CHCl2+ 1 82.945 0.72 + 85.9794 C3HClN+ 1 85.9792 2.51 + 89.0135 C5HN2+ 1 89.0134 0.98 + 90.0214 C5H2N2+ 1 90.0212 1.67 + 96.9714 C4ClN+ 1 96.9714 -0.03 + 97.9792 C4HClN+ 1 97.9792 0.43 + 98.9871 C4H2ClN+ 1 98.987 0.64 + 105.9372 C3Cl2+ 1 105.9372 0.86 + 106.945 C3HCl2+ 1 106.945 0.4 + 107.9404 C2Cl2N+ 1 107.9402 1.19 + 116.906 CCl3+ 1 116.906 0.11 + 117.9373 C4Cl2+ 1 117.9372 0.81 + 124.9902 C5H2ClN2+ 1 124.9901 0.49 + 131.9403 C4Cl2N+ 1 131.9402 0.35 + 140.906 C3Cl3+ 1 140.906 0.01 + 159.9589 C5H2Cl2N2+ 1 159.959 -0.52 + 167.9168 C4HCl3N+ 1 167.9169 -0.8 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 61.9791 228355.5 33 + 64.0182 425255.7 61 + 71.9761 204536.1 29 + 73.9793 357062.9 51 + 74.9871 175779.8 25 + 82.945 1249455.1 181 + 85.9794 258570.6 37 + 89.0135 266251.8 38 + 90.0214 434750.6 63 + 96.9714 332039.9 48 + 97.9792 1162011.8 168 + 98.9871 689101.1 100 + 105.9372 827517.8 120 + 106.945 551227.6 80 + 107.9404 1194904.6 173 + 116.906 395059.1 57 + 117.9373 76369.9 11 + 124.9902 942102.8 136 + 131.9403 933254 135 + 140.906 6883303 999 + 159.9589 577375.4 83 + 167.9168 222386.4 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353209.txt b/Eawag/MSBNK-Eawag-EQ00353209.txt new file mode 100644 index 0000000000..dd3e5fe0be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353209.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00353209 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.468 min +MS$FOCUSED_ION: BASE_PEAK 240.9333 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.9333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052g-8900000000-44406e92d61a287f3557 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 0.75 + 64.0181 C4H2N+ 1 64.0182 -0.41 + 71.9762 C3HCl+ 1 71.9761 1.57 + 72.9841 C3H2Cl+ 1 72.984 1.79 + 73.9793 C2HClN+ 1 73.9792 1.42 + 74.9871 C2H2ClN+ 1 74.987 1.43 + 82.945 CHCl2+ 1 82.945 0.81 + 85.9794 C3HClN+ 1 85.9792 1.8 + 89.0135 C5HN2+ 1 89.0134 0.3 + 90.0213 C5H2N2+ 1 90.0212 1.08 + 96.9714 C4ClN+ 1 96.9714 0.21 + 97.9792 C4HClN+ 1 97.9792 0.43 + 98.9871 C4H2ClN+ 1 98.987 0.72 + 105.9372 C3Cl2+ 1 105.9372 0.57 + 106.9451 C3HCl2+ 1 106.945 0.76 + 107.9402 C2Cl2N+ 1 107.9402 -0.08 + 116.9061 CCl3+ 1 116.906 0.77 + 124.9902 C5H2ClN2+ 1 124.9901 0.55 + 131.9402 C4Cl2N+ 1 131.9402 -0.58 + 140.906 C3Cl3+ 1 140.906 0.11 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 61.9792 321286.7 101 + 64.0181 249282.8 78 + 71.9762 498827.5 157 + 72.9841 191573.8 60 + 73.9793 310343.3 97 + 74.9871 259547.5 81 + 82.945 927077.8 292 + 85.9794 403570.7 127 + 89.0135 294847.3 93 + 90.0213 960720.9 303 + 96.9714 613517.1 193 + 97.9792 1246304.9 393 + 98.9871 436509.2 137 + 105.9372 1918713.6 605 + 106.9451 294767 92 + 107.9402 802150.9 253 + 116.9061 223559.6 70 + 124.9902 326824.5 103 + 131.9402 435886 137 + 140.906 3166779.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353251.txt b/Eawag/MSBNK-Eawag-EQ00353251.txt new file mode 100644 index 0000000000..38d7e00461 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353251.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00353251 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.478 min +MS$FOCUSED_ION: BASE_PEAK 238.9189 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0920000000-629bc6fc68b32303c720 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.9291 C5H2Cl3N2- 1 194.9289 1.22 + 238.919 C6H2Cl3N2O2- 1 238.9187 0.94 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 194.9291 16141880 999 + 238.919 4283750.5 265 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353252.txt b/Eawag/MSBNK-Eawag-EQ00353252.txt new file mode 100644 index 0000000000..5b8af52d44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353252.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00353252 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.478 min +MS$FOCUSED_ION: BASE_PEAK 238.9189 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-de092a1a3eb91355985f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.9756 C5ClN2- 1 122.9755 0.15 + 158.9524 C5HCl2N2- 1 158.9522 0.8 + 194.9291 C5H2Cl3N2- 1 194.9289 1.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 122.9756 671964.6 47 + 158.9524 1020274.5 72 + 194.9291 14122702 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353253.txt b/Eawag/MSBNK-Eawag-EQ00353253.txt new file mode 100644 index 0000000000..791a6bcdcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353253.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00353253 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.478 min +MS$FOCUSED_ION: BASE_PEAK 238.9189 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-2e4f76caa7a5a621d72c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.9757 C5ClN2- 1 122.9755 0.83 + 158.9524 C5HCl2N2- 1 158.9522 0.99 + 194.9291 C5H2Cl3N2- 1 194.9289 1.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 122.9757 2740184.2 490 + 158.9524 2514124.2 450 + 194.9291 5577447 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353254.txt b/Eawag/MSBNK-Eawag-EQ00353254.txt new file mode 100644 index 0000000000..cb13dcfa64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353254.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00353254 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.478 min +MS$FOCUSED_ION: BASE_PEAK 238.9189 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-0900000000-2eeb6c02aeac7f415ee1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.9756 C5ClN2- 1 122.9755 0.21 + 158.9523 C5HCl2N2- 1 158.9522 0.6 + 194.9292 C5H2Cl3N2- 1 194.9289 1.61 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 122.9756 2927474.5 999 + 158.9523 1803028.6 615 + 194.9292 874754.8 298 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353255.txt b/Eawag/MSBNK-Eawag-EQ00353255.txt new file mode 100644 index 0000000000..c2baf4d2b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353255.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00353255 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.478 min +MS$FOCUSED_ION: BASE_PEAK 238.9189 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-8eff022f291f73a58ef6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0069 C5N2- 1 88.0067 2.43 + 98.9758 C3ClN2- 1 98.9755 2.83 + 122.9756 C5ClN2- 1 122.9755 0.33 + 158.9523 C5HCl2N2- 1 158.9522 0.7 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 88.0069 105428.1 62 + 98.9758 131817.4 78 + 122.9756 1675941.9 999 + 158.9523 612902.7 365 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353256.txt b/Eawag/MSBNK-Eawag-EQ00353256.txt new file mode 100644 index 0000000000..d08deadc15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353256.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00353256 +RECORD_TITLE: Picloram; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3532 +CH$NAME: Picloram +CH$NAME: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H3Cl3N2O2 +CH$EXACT_MASS: 239.9260104 +CH$SMILES: C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N +CH$IUPAC: InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) +CH$LINK: CAS 1330-16-1 +CH$LINK: CHEBI 34922 +CH$LINK: KEGG C14310 +CH$LINK: PUBCHEM CID:15965 +CH$LINK: INCHIKEY NQQVFXUMIDALNH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15170 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.478 min +MS$FOCUSED_ION: BASE_PEAK 238.9189 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-5900000000-8365c106bbb558d3de30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.65 + 88.0067 C5N2- 1 88.0067 0.35 + 98.9757 C3ClN2- 1 98.9755 1.06 + 122.9757 C5ClN2- 1 122.9755 0.83 + 158.9525 C5HCl2N2- 1 158.9522 1.85 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 50.0037 80190.7 97 + 88.0067 377266.1 459 + 98.9757 184217.9 224 + 122.9757 820135.9 999 + 158.9525 212724.8 259 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353501.txt b/Eawag/MSBNK-Eawag-EQ00353501.txt new file mode 100644 index 0000000000..3875073b40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00353501 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-8dcde2c35b95bfbb2b3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 308.0041 C15H9Cl2FNO+ 1 308.004 0.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 308.0041 130257944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353502.txt b/Eawag/MSBNK-Eawag-EQ00353502.txt new file mode 100644 index 0000000000..cf96b91809 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353502.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00353502 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-8dcde2c35b95bfbb2b3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 308.0041 C15H9Cl2FNO+ 1 308.004 0.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 308.0041 111796272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353503.txt b/Eawag/MSBNK-Eawag-EQ00353503.txt new file mode 100644 index 0000000000..7c3e8661f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353503.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00353503 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0029000000-d5e7ac9a723078df62ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.9795 C9H5Cl2N+ 3 196.9794 0.87 + 213.9822 C9H6Cl2NO+ 1 213.9821 0.64 + 244.0328 C14H8ClFN+ 1 244.0324 1.7 + 245.0404 C14H9ClFN+ 1 245.0402 0.9 + 272.0274 C15H8ClFNO+ 1 272.0273 0.24 + 280.0092 C14H9Cl2FN+ 1 280.0091 0.45 + 287.998 C15H8Cl2NO+ 1 287.9977 0.88 + 308.0042 C15H9Cl2FNO+ 1 308.004 0.61 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 196.9795 8117007 107 + 213.9822 4091377 54 + 244.0328 1421551.6 18 + 245.0404 2618725.5 34 + 272.0274 11994987 158 + 280.0092 1984190.1 26 + 287.998 828635.4 10 + 308.0042 75577736 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353504.txt b/Eawag/MSBNK-Eawag-EQ00353504.txt new file mode 100644 index 0000000000..5cba28b31b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353504.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ00353504 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06r2-0793000000-d7caa9d6b640b2022d96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.023 C6H3+ 1 75.0229 1.35 + 95.0293 C6H4F+ 1 95.0292 1.32 + 113.0398 C6H6FO+ 2 113.0397 0.78 + 123 C7H4Cl+ 1 122.9996 3.32 + 133.0522 C8H7NO+ 1 133.0522 0.06 + 150.0106 C8H5ClN+ 2 150.0105 0.76 + 162.0105 C9H5ClN+ 2 162.0105 -0.11 + 166.0054 C8H5ClNO+ 1 166.0054 0.1 + 168.0211 C8H7ClNO+ 1 168.0211 0.22 + 184.9793 C8H5Cl2N+ 2 184.9794 -0.39 + 196.9795 C9H5Cl2N+ 2 196.9794 0.79 + 209.0636 C14H8FN+ 1 209.0635 0.25 + 210.071 C14H9FN+ 1 210.0714 -1.54 + 213.9822 C9H6Cl2NO+ 1 213.9821 0.57 + 217.0218 C13H7ClF+ 1 217.0215 1.48 + 225.0343 C14H8ClN+ 2 225.034 1.31 + 237.0586 C15H8FNO+ 1 237.0584 0.67 + 244.0326 C14H8ClFN+ 1 244.0324 0.76 + 245.0403 C14H9ClFN+ 1 245.0402 0.53 + 253.0293 C15H8ClNO+ 1 253.0289 1.61 + 254.0367 C15H9ClNO+ 1 254.0367 -0.06 + 272.0274 C15H8ClFNO+ 1 272.0273 0.24 + 280.0094 C14H9Cl2FN+ 1 280.0091 1.22 + 287.9986 C15H8Cl2NO+ 1 287.9977 2.89 + 308.0042 C15H9Cl2FNO+ 1 308.004 0.61 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 75.023 1002113.8 33 + 95.0293 368037 12 + 113.0398 2407485.8 81 + 123 702937.4 23 + 133.0522 414021.5 13 + 150.0106 1348760.1 45 + 162.0105 4034802.8 136 + 166.0054 479411 16 + 168.0211 2024256.5 68 + 184.9793 876958.4 29 + 196.9795 29567606 999 + 209.0636 1010044.8 34 + 210.071 611427.8 20 + 213.9822 18012684 608 + 217.0218 421009.9 14 + 225.0343 964777.2 32 + 237.0586 2566033 86 + 244.0326 3731806.8 126 + 245.0403 4995302.5 168 + 253.0293 487076.4 16 + 254.0367 403449.7 13 + 272.0274 14688336 496 + 280.0094 1441397 48 + 287.9986 1116059.5 37 + 308.0042 17429644 588 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353505.txt b/Eawag/MSBNK-Eawag-EQ00353505.txt new file mode 100644 index 0000000000..78f8cbfd84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353505.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ00353505 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-1950000000-1c87a717b5fbbff5b13b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.52 + 71.0291 C4H4F+ 1 71.0292 -1.2 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 0.03 + 95.0292 C6H4F+ 1 95.0292 0.28 + 113.0398 C6H6FO+ 2 113.0397 0.45 + 114.034 C8H4N+ 1 114.0338 1.77 + 115.0417 C8H5N+ 1 115.0417 0.74 + 122.9997 C7H4Cl+ 1 122.9996 0.78 + 132.0446 C8H6NO+ 1 132.0444 1.54 + 133.052 C8H7NO+ 1 133.0522 -1.32 + 150.0105 C8H5ClN+ 2 150.0105 0.25 + 151.0186 C8H6ClN+ 1 151.0183 1.99 + 161.0031 C9H4ClN+ 2 161.0027 2.43 + 162.0105 C9H5ClN+ 2 162.0105 0.08 + 166.0054 C8H5ClNO+ 1 166.0054 -0.08 + 168.0211 C8H7ClNO+ 1 168.0211 0.31 + 169.9681 C8H4Cl2+ 1 169.9685 -1.94 + 179.0133 C9H6ClNO+ 1 179.0132 0.53 + 180.0213 C9H7ClNO+ 1 180.0211 1.56 + 184.9795 C8H5Cl2N+ 2 184.9794 1.01 + 195.9716 C9H4Cl2N+ 2 195.9715 0.38 + 196.9795 C9H5Cl2N+ 2 196.9794 0.79 + 208.0557 C14H7FN+ 1 208.0557 0.08 + 209.0638 C14H8FN+ 1 209.0635 1.27 + 210.0718 C14H9FN+ 1 210.0714 1.94 + 212.974 C9H5Cl2NO+ 1 212.9743 -1.25 + 213.9821 C9H6Cl2NO+ 1 213.9821 0.07 + 217.0219 C13H7ClF+ 1 217.0215 1.84 + 225.0342 C14H8ClN+ 2 225.034 1.04 + 237.0584 C15H8FNO+ 1 237.0584 -0.04 + 238.0664 C15H9FNO+ 1 238.0663 0.43 + 244.0323 C14H8ClFN+ 1 244.0324 -0.43 + 245.0405 C14H9ClFN+ 1 245.0402 1.21 + 253.0289 C15H8ClNO+ 1 253.0289 -0.14 + 254.0367 C15H9ClNO+ 1 254.0367 -0.18 + 272.0273 C15H8ClFNO+ 1 272.0273 0.02 + 308.0041 C15H9Cl2FNO+ 1 308.004 0.51 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 51.023 607629.4 30 + 71.0291 445029.3 22 + 74.0151 755253.9 38 + 75.0229 4598977.5 232 + 95.0292 1374057.6 69 + 113.0398 4001733.8 201 + 114.034 366656.9 18 + 115.0417 754785.1 38 + 122.9997 2404531.5 121 + 132.0446 466301.7 23 + 133.052 465175 23 + 150.0105 1774099.5 89 + 151.0186 422696.9 21 + 161.0031 237742.7 11 + 162.0105 18166876 916 + 166.0054 358891 18 + 168.0211 1601684.9 80 + 169.9681 408499.6 20 + 179.0133 924520.7 46 + 180.0213 547236.2 27 + 184.9795 2807806 141 + 195.9716 216625.4 10 + 196.9795 19795134 999 + 208.0557 407807.9 20 + 209.0638 1768913.4 89 + 210.0718 1108579.6 55 + 212.974 347149.1 17 + 213.9821 17052674 860 + 217.0219 331418.4 16 + 225.0342 1083589.9 54 + 237.0584 3230198.5 163 + 238.0664 295254.6 14 + 244.0323 1461487 73 + 245.0405 2032923.4 102 + 253.0289 458605 23 + 254.0367 234948.8 11 + 272.0273 4287038 216 + 308.0041 840725.1 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353506.txt b/Eawag/MSBNK-Eawag-EQ00353506.txt new file mode 100644 index 0000000000..c013189023 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353506.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ00353506 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-2920000000-a7070e2b5002ece32a4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.44 + 71.0291 C4H4F+ 1 71.0292 -0.77 + 74.0151 C6H2+ 1 74.0151 0.11 + 75.023 C6H3+ 1 75.0229 0.33 + 89.0386 C7H5+ 1 89.0386 0.76 + 95.0292 C6H4F+ 1 95.0292 0.76 + 113.0398 C6H6FO+ 2 113.0397 0.31 + 114.034 C8H4N+ 1 114.0338 1.5 + 115.0418 C8H5N+ 1 115.0417 1.01 + 122.9997 C7H4Cl+ 1 122.9996 0.47 + 127.0419 C9H5N+ 1 127.0417 2.21 + 132.0442 C8H6NO+ 1 132.0444 -1.69 + 150.0105 C8H5ClN+ 2 150.0105 0.05 + 151.0183 C8H6ClN+ 2 151.0183 -0.03 + 161.0024 C9H4ClN+ 2 161.0027 -1.46 + 162.0105 C9H5ClN+ 2 162.0105 0.17 + 168.0212 C8H7ClNO+ 1 168.0211 0.95 + 169.9683 C8H4Cl2+ 1 169.9685 -0.96 + 171.9714 C7H4Cl2N+ 2 171.9715 -0.54 + 179.0133 C9H6ClNO+ 1 179.0132 0.11 + 180.0209 C9H7ClNO+ 1 180.0211 -0.72 + 183.0606 C13H8F+ 1 183.0605 0.52 + 184.9794 C8H5Cl2N+ 2 184.9794 0.02 + 190.0652 C14H8N+ 1 190.0651 0.28 + 196.9795 C9H5Cl2N+ 3 196.9794 0.87 + 208.0557 C14H7FN+ 1 208.0557 -0.07 + 209.0636 C14H8FN+ 1 209.0635 0.54 + 210.0712 C14H9FN+ 1 210.0714 -0.74 + 213.9822 C9H6Cl2NO+ 1 213.9821 0.28 + 217.0213 C13H7ClF+ 1 217.0215 -1.05 + 237.0585 C15H8FNO+ 1 237.0584 0.35 + 244.0322 C14H8ClFN+ 1 244.0324 -0.62 + 245.0407 C14H9ClFN+ 1 245.0402 1.9 + 272.0273 C15H8ClFNO+ 1 272.0273 0.13 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 51.0229 445805.9 12 + 71.0291 500543.4 14 + 74.0151 2200089.5 63 + 75.023 12648637 365 + 89.0386 504805.5 14 + 95.0292 2391520.8 69 + 113.0398 3962539 114 + 114.034 881000.6 25 + 115.0418 1951267.6 56 + 122.9997 4656255.5 134 + 127.0419 1466195.2 42 + 132.0442 517554.6 14 + 150.0105 2635948 76 + 151.0183 2148438.8 62 + 161.0024 486642.8 14 + 162.0105 34530272 999 + 168.0212 1652284.4 47 + 169.9683 1295549.6 37 + 171.9714 555461.8 16 + 179.0133 2670325.2 77 + 180.0209 939268.6 27 + 183.0606 1133339.5 32 + 184.9794 3258841.5 94 + 190.0652 1044169.4 30 + 196.9795 8125175 235 + 208.0557 1330984.9 38 + 209.0636 2060453.5 59 + 210.0712 1093911.9 31 + 213.9822 11908562 344 + 217.0213 360609.6 10 + 237.0585 3037889.2 87 + 244.0322 632884.1 18 + 245.0407 713413.9 20 + 272.0273 1157697.2 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353507.txt b/Eawag/MSBNK-Eawag-EQ00353507.txt new file mode 100644 index 0000000000..c6f19af17c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353507.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ00353507 +RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3535 +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.9966975 +CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min +MS$FOCUSED_ION: BASE_PEAK 308.0044 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0200-5900000000-95bd42bbf156f6edd6e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.57 + 53.0022 C3HO+ 1 53.0022 0.47 + 69.0136 C4H2F+ 1 69.0135 1.36 + 72.984 C3H2Cl+ 1 72.984 0.3 + 74.0151 C6H2+ 1 74.0151 0.11 + 75.0229 C6H3+ 1 75.0229 0.13 + 77.0021 C5HO+ 1 77.0022 -0.69 + 88.0308 C7H4+ 1 88.0308 0.29 + 89.0386 C7H5+ 1 89.0386 0.16 + 95.0292 C6H4F+ 1 95.0292 0.12 + 96.984 C5H2Cl+ 1 96.984 0.98 + 98.0149 C8H2+ 1 98.0151 -2.4 + 99.023 C8H3+ 1 99.0229 0.91 + 100.0182 C7H2N+ 1 100.0182 0.37 + 108.9842 C6H2Cl+ 1 108.984 1.85 + 113.0399 C6H6FO+ 2 113.0397 1.32 + 114.0339 C8H4N+ 1 114.0338 0.63 + 115.0417 C8H5N+ 1 115.0417 0.61 + 116.0497 C8H6N+ 1 116.0495 1.7 + 122.9996 C7H4Cl+ 1 122.9996 0.22 + 123.995 C6H3ClN+ 1 123.9949 1.13 + 125.0152 C7H6Cl+ 1 125.0153 -0.39 + 126.0338 C9H4N+ 1 126.0338 -0.33 + 127.0417 C9H5N+ 1 127.0417 0.65 + 130.0057 C5H5ClNO+ 1 130.0054 2.17 + 132.0444 C8H6NO+ 1 132.0444 0.27 + 134.9995 C8H4Cl+ 1 134.9996 -1.09 + 144.0445 C9H6NO+ 1 144.0444 0.68 + 150.0106 C8H5ClN+ 2 150.0105 0.35 + 151.0184 C8H6ClN+ 2 151.0183 0.27 + 161.0028 C9H4ClN+ 2 161.0027 0.63 + 162.0105 C9H5ClN+ 2 162.0105 -0.02 + 163.0059 C11HNO+ 1 163.0053 3.66 + 163.0542 C13H7+ 1 163.0542 -0.34 + 168.0211 C8H7ClNO+ 1 168.0211 0.31 + 169.9686 C8H4Cl2+ 1 169.9685 0.93 + 179.0133 C9H6ClNO+ 1 179.0132 0.36 + 180.0214 C9H7ClNO+ 1 180.0211 1.65 + 181.0447 C13H6F+ 1 181.0448 -0.35 + 183.0611 C13H8F+ 1 183.0605 3.27 + 184.9795 C8H5Cl2N+ 2 184.9794 0.84 + 190.065 C14H8N+ 1 190.0651 -0.92 + 195.9718 C9H4Cl2N+ 3 195.9715 1.63 + 208.0558 C14H7FN+ 1 208.0557 0.3 + 209.0638 C14H8FN+ 1 209.0635 1.13 + 213.9822 C9H6Cl2NO+ 1 213.9821 0.71 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 51.023 426231.8 19 + 53.0022 889993.5 40 + 69.0136 512108.5 23 + 72.984 778699.8 35 + 74.0151 8861752 401 + 75.0229 22059254 999 + 77.0021 1265521.1 57 + 88.0308 532439.9 24 + 89.0386 1772529.8 80 + 95.0292 1561544.9 70 + 96.984 381879.4 17 + 98.0149 245159.8 11 + 99.023 2520266.5 114 + 100.0182 755461.9 34 + 108.9842 580600.1 26 + 113.0399 1585602.4 71 + 114.0339 1994241.6 90 + 115.0417 4787342.5 216 + 116.0497 350981.8 15 + 122.9996 9055168 410 + 123.995 295043.5 13 + 125.0152 387121 17 + 126.0338 1884699.8 85 + 127.0417 6583500.5 298 + 130.0057 502927.5 22 + 132.0444 477124.2 21 + 134.9995 814013.7 36 + 144.0445 1025751.3 46 + 150.0106 2802674.8 126 + 151.0184 3717873.8 168 + 161.0028 497248.7 22 + 162.0105 21221200 961 + 163.0059 1708875.5 77 + 163.0542 558937 25 + 168.0211 966100.4 43 + 169.9686 1343632.5 60 + 179.0133 1136404.8 51 + 180.0214 253075.7 11 + 181.0447 1268547.1 57 + 183.0611 897498.2 40 + 184.9795 1327554.2 60 + 190.065 832192 37 + 195.9718 257902.4 11 + 208.0558 2220423 100 + 209.0638 881370.4 39 + 213.9822 898662 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353701.txt b/Eawag/MSBNK-Eawag-EQ00353701.txt new file mode 100644 index 0000000000..8b696fec15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353701.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00353701 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-c6433dcb648dd2fd42e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 334.1677 C18H25ClN3O+ 1 334.1681 -1.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 334.1677 183551936 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353702.txt b/Eawag/MSBNK-Eawag-EQ00353702.txt new file mode 100644 index 0000000000..01f34399f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353702.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00353702 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-0740fb2e8ef4381c6735 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.1166 C11H15+ 1 147.1168 -1.44 + 171.0317 C7H8ClN2O+ 1 171.032 -1.33 + 334.1677 C18H25ClN3O+ 1 334.1681 -1.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.1166 4718656.5 30 + 171.0317 1543079.2 10 + 334.1677 152766272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353703.txt b/Eawag/MSBNK-Eawag-EQ00353703.txt new file mode 100644 index 0000000000..3b32ddb778 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353703.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00353703 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000t-0904000000-5c6f0ec0b7f0d2f99caf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.41 + 91.0542 C7H7+ 1 91.0542 -0.5 + 105.0699 C8H9+ 1 105.0699 -0.24 + 117.0213 C4H6ClN2+ 2 117.0214 -1.11 + 119.0856 C9H11+ 1 119.0855 0.96 + 132.0932 C10H12+ 1 132.0934 -0.8 + 145.0525 C6H10ClN2+ 2 145.0527 -1.24 + 147.1166 C11H15+ 1 147.1168 -1.44 + 171.0319 C7H8ClN2O+ 1 171.032 -0.61 + 200.0581 C8H11ClN3O+ 1 200.0585 -1.89 + 334.1678 C18H25ClN3O+ 1 334.1681 -0.71 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0699 1489563.6 31 + 91.0542 2390236.5 51 + 105.0699 1932079.4 41 + 117.0213 9608282 205 + 119.0856 2012151.9 43 + 132.0932 1193428.2 25 + 145.0525 39350520 841 + 147.1166 25057924 535 + 171.0319 5407392.5 115 + 200.0581 1113595.4 23 + 334.1678 46708640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353704.txt b/Eawag/MSBNK-Eawag-EQ00353704.txt new file mode 100644 index 0000000000..21bff4488f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353704.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00353704 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kb-0900000000-25df5f57231713148f78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.9948 C2H3ClN+ 1 75.9949 -0.87 + 90.0103 C3H5ClN+ 2 90.0105 -2.52 + 91.0541 C7H7+ 1 91.0542 -1.43 + 105.0698 C8H9+ 1 105.0699 -1.04 + 117.0212 C4H6ClN2+ 2 117.0214 -1.43 + 119.0853 C9H11+ 1 119.0855 -1.86 + 132.0932 C10H12+ 1 132.0934 -1.03 + 145.0525 C6H10ClN2+ 2 145.0527 -1.45 + 147.1166 C11H15+ 1 147.1168 -1.44 + 171.0317 C7H8ClN2O+ 1 171.032 -1.68 + 334.1678 C18H25ClN3O+ 1 334.1681 -0.71 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 75.9948 1811403.8 46 + 90.0103 1794840.4 46 + 91.0541 2231535.8 57 + 105.0698 6569406.5 169 + 117.0212 36721352 946 + 119.0853 8619046 222 + 132.0932 7148715.5 184 + 145.0525 38748384 999 + 147.1166 22625650 583 + 171.0317 2888426.8 74 + 334.1678 2464047.8 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353705.txt b/Eawag/MSBNK-Eawag-EQ00353705.txt new file mode 100644 index 0000000000..27f2387536 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353705.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00353705 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-1900000000-04c22952108664b2954b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -2.21 + 56.0493 C3H6N+ 1 56.0495 -2.38 + 75.9948 C2H3ClN+ 1 75.9949 -0.97 + 81.0446 C4H5N2+ 1 81.0447 -1.28 + 90.0105 C3H5ClN+ 2 90.0105 -0.57 + 91.0542 C7H7+ 1 91.0542 -0.84 + 105.0698 C8H9+ 1 105.0699 -1.18 + 107.0853 C8H11+ 1 107.0855 -2.26 + 117.0213 C4H6ClN2+ 2 117.0214 -1.24 + 117.0697 C9H9+ 1 117.0699 -1.93 + 119.0854 C9H11+ 1 119.0855 -1.35 + 130.029 C5H7ClN2+ 2 130.0292 -2.08 + 131.0855 C10H11+ 1 131.0855 -0.37 + 132.0932 C10H12+ 1 132.0934 -1.49 + 145.0525 C6H10ClN2+ 2 145.0527 -1.14 + 147.1166 C11H15+ 1 147.1168 -1.34 + 171.0318 C7H8ClN2O+ 1 171.032 -0.88 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 54.0337 745164.1 20 + 56.0493 627219.1 17 + 75.9948 5664330.5 155 + 81.0446 929266.8 25 + 90.0105 3271391 89 + 91.0542 2402638 65 + 105.0698 8599424 235 + 107.0853 1505160.5 41 + 117.0213 36468360 999 + 117.0697 4750185 130 + 119.0854 9315830 255 + 130.029 757268.8 20 + 131.0855 458009.6 12 + 132.0932 11902501 326 + 145.0525 12672225 347 + 147.1166 7952791.5 217 + 171.0318 1323431.1 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353706.txt b/Eawag/MSBNK-Eawag-EQ00353706.txt new file mode 100644 index 0000000000..ef33efe45c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353706.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ00353706 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-3900000000-9d25278f21faa85d313d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.36 + 55.0542 C4H7+ 1 55.0542 -0.65 + 56.0494 C3H6N+ 1 56.0495 -0.88 + 62.9996 C2H4Cl+ 1 62.9996 -0.37 + 68.0495 C4H6N+ 1 68.0495 -0.28 + 75.9948 C2H3ClN+ 1 75.9949 -0.87 + 79.0542 C6H7+ 1 79.0542 -0.19 + 81.0448 C4H5N2+ 1 81.0447 0.33 + 82.0526 C4H6N2+ 1 82.0525 0.45 + 90.0105 C3H5ClN+ 1 90.0105 -0.32 + 91.0541 C7H7+ 1 91.0542 -1.26 + 95.0604 C5H7N2+ 1 95.0604 0.54 + 104.0619 C8H8+ 1 104.0621 -1.68 + 105.0698 C8H9+ 1 105.0699 -0.67 + 107.0856 C8H11+ 1 107.0855 0.44 + 115.0055 C4H4ClN2+ 2 115.0058 -2.56 + 117.0213 C4H6ClN2+ 2 117.0214 -0.91 + 117.0697 C9H9+ 1 117.0699 -1.41 + 119.0854 C9H11+ 1 119.0855 -1.22 + 130.029 C5H7ClN2+ 2 130.0292 -1.85 + 131.0854 C10H11+ 1 131.0855 -0.96 + 132.0932 C10H12+ 1 132.0934 -1.37 + 147.1165 C11H15+ 1 147.1168 -2.27 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 54.0338 1476146.8 59 + 55.0542 844520.8 33 + 56.0494 786060.9 31 + 62.9996 1014973.8 40 + 68.0495 298945.7 11 + 75.9948 9259889 371 + 79.0542 820842.1 32 + 81.0448 1462639.8 58 + 82.0526 797356.3 32 + 90.0105 3744831.5 150 + 91.0541 3509567.8 140 + 95.0604 635923 25 + 104.0619 900986.9 36 + 105.0698 6271754 251 + 107.0856 1192944.6 47 + 115.0055 362409.1 14 + 117.0213 24891606 999 + 117.0697 12921406 518 + 119.0854 7579965.5 304 + 130.029 1076904.1 43 + 131.0854 984553.7 39 + 132.0932 12478520 500 + 147.1165 2029682 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353707.txt b/Eawag/MSBNK-Eawag-EQ00353707.txt new file mode 100644 index 0000000000..61d5e6ac0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353707.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00353707 +RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3537 +CH$NAME: Tebufenpyrad +CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H24ClN3O +CH$EXACT_MASS: 333.1607901 +CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) +CH$LINK: CAS 68459-97-2 +CH$LINK: CHEBI 9422 +CH$LINK: KEGG C11126 +CH$LINK: PUBCHEM CID:86354 +CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.410 min +MS$FOCUSED_ION: BASE_PEAK 334.1678 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-5900000000-3388b94bef81c015fa0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.73 + 56.0494 C3H6N+ 1 56.0495 -0.81 + 62.9996 C2H4Cl+ 1 62.9996 -0.37 + 74.9871 C2H2ClN+ 1 74.987 1.43 + 75.9948 C2H3ClN+ 1 75.9949 -0.47 + 79.0542 C6H7+ 1 79.0542 0.19 + 81.0445 C4H5N2+ 1 81.0447 -2.5 + 82.0527 C4H6N2+ 1 82.0525 2.12 + 90.0108 C3H5ClN+ 1 90.0105 2.82 + 91.0542 C7H7+ 1 91.0542 -0.34 + 95.0491 C6H7O+ 1 95.0491 -0.63 + 103.0543 C8H7+ 1 103.0542 0.61 + 104.062 C8H8+ 1 104.0621 -0.07 + 105.0698 C8H9+ 1 105.0699 -0.6 + 115.0056 C4H4ClN2+ 2 115.0058 -1.36 + 115.0542 C9H7+ 1 115.0542 -0.08 + 117.0214 C4H6ClN2+ 2 117.0214 -0.39 + 117.0698 C9H9+ 1 117.0699 -0.63 + 119.0857 C9H11+ 1 119.0855 1.72 + 130.0294 C5H7ClN2+ 1 130.0292 1.44 + 131.0852 C10H11+ 1 131.0855 -2.35 + 132.0933 C10H12+ 1 132.0934 -0.68 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 54.0338 2344207.5 100 + 56.0494 420487.4 18 + 62.9996 1049249.6 45 + 74.9871 410717 17 + 75.9948 11059463 476 + 79.0542 1149309.2 49 + 81.0445 1334929.2 57 + 82.0527 575934.8 24 + 90.0108 1444599.1 62 + 91.0542 6800302.5 292 + 95.0491 542331.5 23 + 103.0543 1351754.5 58 + 104.062 1986688.1 85 + 105.0698 2858907.8 123 + 115.0056 1131675.1 48 + 115.0542 3433754.2 147 + 117.0214 5650746.5 243 + 117.0698 23200428 999 + 119.0857 1702027.5 73 + 130.0294 525830.2 22 + 131.0852 1032608.1 44 + 132.0933 2691342 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353801.txt b/Eawag/MSBNK-Eawag-EQ00353801.txt new file mode 100644 index 0000000000..97b38445bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353801.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00353801 +RECORD_TITLE: Terbufos; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3538 +CH$NAME: Terbufos +CH$NAME: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H21O2PS3 +CH$EXACT_MASS: 288.0441295 +CH$SMILES: CCOP(=S)(OCC)SCSC(C)(C)C +CH$IUPAC: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 +CH$LINK: CAS 13071-79-9 +CH$LINK: CHEBI 38960 +CH$LINK: KEGG C18693 +CH$LINK: PUBCHEM CID:25670 +CH$LINK: INCHIKEY XLNZEKHULJKQBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23912 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.736 min +MS$FOCUSED_ION: BASE_PEAK 289.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.0514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75883939.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zfr-5900000000-65c05190c25c6ae07e62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.69 + 103.0575 C5H11S+ 1 103.0576 -0.84 + 170.9698 C3H8O2PS2+ 1 170.9698 0.12 + 187.0009 C4H12O2PS2+ 1 187.0011 -1.12 + 199.0009 C5H12O2PS2+ 1 199.0011 -1.04 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0698 2639990 693 + 103.0575 3802768.8 999 + 170.9698 73246.1 19 + 187.0009 295620.1 77 + 199.0009 375788.3 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353802.txt b/Eawag/MSBNK-Eawag-EQ00353802.txt new file mode 100644 index 0000000000..f3918dbb02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353802.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00353802 +RECORD_TITLE: Terbufos; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3538 +CH$NAME: Terbufos +CH$NAME: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H21O2PS3 +CH$EXACT_MASS: 288.0441295 +CH$SMILES: CCOP(=S)(OCC)SCSC(C)(C)C +CH$IUPAC: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 +CH$LINK: CAS 13071-79-9 +CH$LINK: CHEBI 38960 +CH$LINK: KEGG C18693 +CH$LINK: PUBCHEM CID:25670 +CH$LINK: INCHIKEY XLNZEKHULJKQBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23912 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.736 min +MS$FOCUSED_ION: BASE_PEAK 289.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.0514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75883939.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9300000000-38a4d1658b3ea6f7d1ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.63 + 103.0575 C5H11S+ 1 103.0576 -0.69 + 142.9389 CH4O2PS2+ 1 142.9385 2.67 + 158.9697 C2H8O2PS2+ 1 158.9698 -0.74 + 170.9695 C3H8O2PS2+ 1 170.9698 -1.84 + 187.001 C4H12O2PS2+ 1 187.0011 -0.55 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0698 4012830.2 999 + 103.0575 1140822.9 284 + 142.9389 85209.3 21 + 158.9697 146600.8 36 + 170.9695 121483.6 30 + 187.001 218712.1 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353803.txt b/Eawag/MSBNK-Eawag-EQ00353803.txt new file mode 100644 index 0000000000..2d179f5263 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353803.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00353803 +RECORD_TITLE: Terbufos; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3538 +CH$NAME: Terbufos +CH$NAME: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H21O2PS3 +CH$EXACT_MASS: 288.0441295 +CH$SMILES: CCOP(=S)(OCC)SCSC(C)(C)C +CH$IUPAC: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 +CH$LINK: CAS 13071-79-9 +CH$LINK: CHEBI 38960 +CH$LINK: KEGG C18693 +CH$LINK: PUBCHEM CID:25670 +CH$LINK: INCHIKEY XLNZEKHULJKQBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23912 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.736 min +MS$FOCUSED_ION: BASE_PEAK 289.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.0514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75883939.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-fd7926db6421ef0797ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.56 + 103.0574 C5H11S+ 1 103.0576 -1.51 + 130.9385 H4O2PS2+ 1 130.9385 0 + 142.9388 CH4O2PS2+ 1 142.9385 2.03 + 158.9701 C2H8O2PS2+ 1 158.9698 1.95 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0698 3339257.5 999 + 103.0574 117398.7 35 + 130.9385 189416.6 56 + 142.9388 74186.1 22 + 158.9701 73361.4 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353804.txt b/Eawag/MSBNK-Eawag-EQ00353804.txt new file mode 100644 index 0000000000..7e45cd4891 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353804.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00353804 +RECORD_TITLE: Terbufos; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3538 +CH$NAME: Terbufos +CH$NAME: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H21O2PS3 +CH$EXACT_MASS: 288.0441295 +CH$SMILES: CCOP(=S)(OCC)SCSC(C)(C)C +CH$IUPAC: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 +CH$LINK: CAS 13071-79-9 +CH$LINK: CHEBI 38960 +CH$LINK: KEGG C18693 +CH$LINK: PUBCHEM CID:25670 +CH$LINK: INCHIKEY XLNZEKHULJKQBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23912 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.736 min +MS$FOCUSED_ION: BASE_PEAK 289.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.0514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75883939.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-4e0f37b7459f255c476d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.63 + 130.9383 H4O2PS2+ 1 130.9385 -1.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0698 2751869.2 999 + 130.9383 228077.9 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ00353805.txt b/Eawag/MSBNK-Eawag-EQ00353805.txt new file mode 100644 index 0000000000..4e4c9bc97f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00353805.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00353805 +RECORD_TITLE: Terbufos; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3538 +CH$NAME: Terbufos +CH$NAME: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H21O2PS3 +CH$EXACT_MASS: 288.0441295 +CH$SMILES: CCOP(=S)(OCC)SCSC(C)(C)C +CH$IUPAC: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 +CH$LINK: CAS 13071-79-9 +CH$LINK: CHEBI 38960 +CH$LINK: KEGG C18693 +CH$LINK: PUBCHEM CID:25670 +CH$LINK: INCHIKEY XLNZEKHULJKQBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23912 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.736 min +MS$FOCUSED_ION: BASE_PEAK 289.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.0514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75883939.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-dfdca92210e75f9fc4a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.36 + 96.9507 H2O2PS+ 1 96.9508 -0.33 + 130.9383 H4O2PS2+ 1 130.9385 -1.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 2339801 999 + 96.9507 40397.3 17 + 130.9383 97743.3 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354001.txt b/Eawag/MSBNK-Eawag-EQ00354001.txt new file mode 100644 index 0000000000..68e71efca3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354001.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00354001 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0219000000-238a869985a5243081ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.9821 C2H6O2PS+ 2 124.9821 0.12 + 127.0156 C3H8ClO3+ 1 127.0156 -0.72 + 142.9927 C2H8O3PS+ 2 142.9926 0.39 + 286.946 C8H10Cl2O3PS+ 1 286.946 0.04 + 300.9616 C9H12Cl2O3PS+ 1 300.9616 -0.08 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 124.9821 956127.2 53 + 127.0156 243816.5 13 + 142.9927 3746702.5 209 + 286.946 3285456.5 184 + 300.9616 17834810 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354002.txt b/Eawag/MSBNK-Eawag-EQ00354002.txt new file mode 100644 index 0000000000..b4ef7a934d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354002.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00354002 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000f-0951000000-dfe043cd47bc000054a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9944 CH4O2P+ 2 78.9943 0.6 + 124.9821 C2H6O2PS+ 2 124.9821 0.36 + 127.0155 C3H8ClO3+ 1 127.0156 -1.08 + 142.9927 C2H8O3PS+ 2 142.9926 0.28 + 174.9712 C7H5Cl2O+ 2 174.9712 0.07 + 186.9979 C8H8ClOS+ 2 186.9979 0.3 + 236.9096 C7H4Cl2OPS+ 1 236.9092 1.48 + 236.9538 C8H7Cl2O2S+ 2 236.9538 -0.24 + 253.9114 C7H5Cl2O2PS+ 1 253.9119 -2.03 + 268.9355 C8H8Cl2O2PS+ 1 268.9354 0.41 + 286.946 C8H10Cl2O3PS+ 1 286.946 0.04 + 300.9615 C9H12Cl2O3PS+ 1 300.9616 -0.28 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 78.9944 234378.3 25 + 124.9821 1751825.9 194 + 127.0155 1345321.2 149 + 142.9927 9017984 999 + 174.9712 1801134.9 199 + 186.9979 358363.3 39 + 236.9096 106840.4 11 + 236.9538 90391.2 10 + 253.9114 351603.7 38 + 268.9355 632249 70 + 286.946 8184442.5 906 + 300.9615 1707805.1 189 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354003.txt b/Eawag/MSBNK-Eawag-EQ00354003.txt new file mode 100644 index 0000000000..b73cb468c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354003.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00354003 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-0910000000-ed7959a346985e0cac82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0185 C2H6S+ 1 62.0185 0.07 + 78.9943 CH4O2P+ 2 78.9943 -0.36 + 96.9605 CH3ClOP+ 2 96.9605 0.67 + 124.9821 C2H6O2PS+ 2 124.9821 0.36 + 127.0155 C3H8ClO3+ 1 127.0156 -1.38 + 141.0102 C7H6ClO+ 2 141.0102 0.44 + 142.9927 C2H8O3PS+ 2 142.9926 0.28 + 146.9764 C6H5Cl2+ 2 146.9763 0.84 + 174.9712 C7H5Cl2O+ 2 174.9712 -0.11 + 190.9484 C7H5Cl2S+ 2 190.9484 0.03 + 236.9099 C7H4Cl2OPS+ 1 236.9092 2.77 + 253.912 C7H5Cl2O2PS+ 1 253.9119 0.07 + 268.9356 C8H8Cl2O2PS+ 1 268.9354 0.53 + 286.946 C8H10Cl2O3PS+ 1 286.946 -0.07 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 62.0185 202095.7 25 + 78.9943 1286534.6 163 + 96.9605 208844.7 26 + 124.9821 1328466.6 168 + 127.0155 1203424.2 153 + 141.0102 179824.9 22 + 142.9927 7256074.5 922 + 146.9764 343535.2 43 + 174.9712 7855723 999 + 190.9484 339335.4 43 + 236.9099 131701.3 16 + 253.912 1380230.5 175 + 268.9356 357549.9 45 + 286.946 1460928.8 185 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354004.txt b/Eawag/MSBNK-Eawag-EQ00354004.txt new file mode 100644 index 0000000000..300dc88761 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354004.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00354004 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fu-2900000000-8a5ab29bfbf0c8a005d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.24 + 62.0185 C2H6S+ 1 62.0185 -0.3 + 62.9453 PS+ 1 62.9453 0.44 + 78.9943 CH4O2P+ 2 78.9943 -0.17 + 86.9996 C4H4Cl+ 2 86.9996 -0.09 + 112.0074 C6H5Cl+ 2 112.0074 -0.37 + 127.0155 C3H8ClO3+ 1 127.0156 -1.08 + 129.0102 C6H6ClO+ 2 129.0102 -0.1 + 141.0099 C6H6O2P+ 2 141.01 -0.47 + 142.9927 C2H8O3PS+ 2 142.9926 0.39 + 143.9797 C6H5ClS+ 2 143.9795 1.28 + 146.9763 C6H5Cl2+ 2 146.9763 0.01 + 174.9712 C7H5Cl2O+ 2 174.9712 -0.19 + 186.998 C8H8ClOS+ 2 186.9979 0.79 + 190.9488 C7H5Cl2S+ 2 190.9484 2.19 + 218.9432 C8H5Cl2OS+ 2 218.9433 -0.12 + 253.9119 C7H5Cl2O2PS+ 1 253.9119 -0.11 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.023 77122.5 13 + 62.0185 322646.2 57 + 62.9453 86396.6 15 + 78.9943 2383132.2 427 + 86.9996 133699.6 23 + 112.0074 282644.5 50 + 127.0155 534533.4 95 + 129.0102 571875.9 102 + 141.0099 136042.1 24 + 142.9927 3609042.8 647 + 143.9797 233733.7 41 + 146.9763 1671358.2 299 + 174.9712 5568861.5 999 + 186.998 88943.3 15 + 190.9488 104098 18 + 218.9432 323265.9 57 + 253.9119 599853.4 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354005.txt b/Eawag/MSBNK-Eawag-EQ00354005.txt new file mode 100644 index 0000000000..2892900fce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354005.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ00354005 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ba-3900000000-2f9cf9942a6c9768f5b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.82 + 59.9664 COS+ 1 59.9664 -0.08 + 62.0184 C2H6S+ 1 62.0185 -0.48 + 62.9453 PS+ 1 62.9453 -0.41 + 65.0388 C5H5+ 1 65.0386 3.51 + 75.023 C6H3+ 1 75.0229 0.84 + 78.9943 CH4O2P+ 2 78.9943 -0.17 + 86.9996 C4H4Cl+ 2 86.9996 0.53 + 93.0336 C6H5O+ 1 93.0335 1.04 + 94.0413 C6H6O+ 1 94.0413 0.18 + 95.0491 C6H7O+ 1 95.0491 -0.42 + 96.9605 CH3ClOP+ 2 96.9605 0.43 + 108.0571 C7H8O+ 1 108.057 1.36 + 109.0107 C6H5S+ 1 109.0106 0.68 + 111.044 C6H7O2+ 1 111.0441 -0.44 + 112.0074 C6H5Cl+ 2 112.0074 0.11 + 121.0106 C7H5S+ 1 121.0106 -0.02 + 125.0154 C7H6Cl+ 2 125.0153 0.77 + 127.0154 C3H8ClO3+ 1 127.0156 -1.62 + 129.0102 C6H6ClO+ 2 129.0102 -0.1 + 137.0055 C7H5OS+ 1 137.0056 -0.12 + 141.01 C6H6O2P+ 2 141.01 0.07 + 142.9927 C2H8O3PS+ 2 142.9926 0.6 + 143.9796 C6H5ClS+ 2 143.9795 0.75 + 146.9763 C6H5Cl2+ 2 146.9763 0.11 + 154.972 C7H4ClS+ 2 154.9717 1.9 + 155.9794 C6H5OPS+ 2 155.9793 0.39 + 174.9712 C7H5Cl2O+ 2 174.9712 -0.11 + 218.9431 C7H5ClO2PS+ 2 218.9431 0.13 + 236.954 C8H7Cl2O2S+ 2 236.9538 0.59 + 253.9123 C7H5Cl2O2PS+ 1 253.9119 1.27 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.023 216953.4 76 + 59.9664 99243.1 34 + 62.0184 319489.4 112 + 62.9453 171886.3 60 + 65.0388 28442.3 10 + 75.023 222801.6 78 + 78.9943 2839477.8 999 + 86.9996 465732.3 163 + 93.0336 170421.8 59 + 94.0413 80882.5 28 + 95.0491 72526.2 25 + 96.9605 341744.7 120 + 108.0571 42500.5 14 + 109.0107 167811.9 59 + 111.044 205228.2 72 + 112.0074 1436910.4 505 + 121.0106 37152 13 + 125.0154 43981.8 15 + 127.0154 269478.5 94 + 129.0102 1879237.6 661 + 137.0055 75652.2 26 + 141.01 94901.1 33 + 142.9927 1840733.8 647 + 143.9796 467610.3 164 + 146.9763 2251432.8 792 + 154.972 59045.7 20 + 155.9794 141245.6 49 + 174.9712 2367410.8 832 + 218.9431 339671.3 119 + 236.954 40869.2 14 + 253.9123 92855.4 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354006.txt b/Eawag/MSBNK-Eawag-EQ00354006.txt new file mode 100644 index 0000000000..14a17e364d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354006.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ00354006 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01t9-6900000000-833912a651581f361e14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.19 + 51.023 C4H3+ 1 51.0229 0.67 + 53.0023 C3HO+ 1 53.0022 1.48 + 53.0385 C4H5+ 1 53.0386 -1.62 + 59.9665 COS+ 1 59.9664 0.62 + 62.0185 C2H6S+ 1 62.0185 0.56 + 62.9453 PS+ 1 62.9453 0.62 + 62.9993 CH4OP+ 1 62.9994 -2.48 + 65.0386 C5H5+ 1 65.0386 -0.36 + 74.015 C6H2+ 1 74.0151 -1.75 + 75.0229 C6H3+ 1 75.0229 -0.58 + 77.0386 C6H5+ 1 77.0386 -0.3 + 78.9943 CH4O2P+ 2 78.9943 -0.17 + 86.9996 C4H4Cl+ 2 86.9996 0.35 + 93.01 C2H6O2P+ 2 93.01 0.14 + 93.0335 C6H5O+ 1 93.0335 0.38 + 94.0412 C6H6O+ 1 94.0413 -0.95 + 95.0491 C6H7O+ 1 95.0491 -0.74 + 97.0047 CH6O3P+ 2 97.0049 -2.11 + 108.057 C7H8O+ 1 108.057 0.58 + 109.0107 C6H5S+ 1 109.0106 0.33 + 110.9996 C6H4Cl+ 2 110.9996 0.4 + 111.0441 C6H7O2+ 1 111.0441 0.45 + 112.0074 C6H5Cl+ 2 112.0074 0.04 + 121.0105 C7H5S+ 1 121.0106 -0.97 + 124.9817 C2H6O2PS+ 2 124.9821 -3.18 + 125.0152 C7H6Cl+ 2 125.0153 -0.39 + 127.0155 C3H8ClO3+ 1 127.0156 -1.08 + 129.0101 C6H6ClO+ 2 129.0102 -0.22 + 137.0055 C7H5OS+ 1 137.0056 -0.34 + 141.0103 C7H6ClO+ 2 141.0102 0.65 + 143.9795 C6H5ClS+ 2 143.9795 -0.21 + 146.9763 C6H5Cl2+ 2 146.9763 -0.2 + 155.9794 C6H5OPS+ 2 155.9793 0.49 + 174.9712 C7H5Cl2O+ 2 174.9712 -0.11 + 218.9429 C7H5ClO2PS+ 2 218.9431 -0.71 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 50.0151 63557.5 20 + 51.023 380749.5 123 + 53.0023 136805.3 44 + 53.0385 76622.4 24 + 59.9665 141515.7 45 + 62.0185 281703.3 91 + 62.9453 204646.5 66 + 62.9993 71019 22 + 65.0386 109464.4 35 + 74.015 88917.6 28 + 75.0229 1088988.9 352 + 77.0386 54909.2 17 + 78.9943 2312020 748 + 86.9996 539210.7 174 + 93.01 172801 55 + 93.0335 169395.5 54 + 94.0412 86344.6 27 + 95.0491 224587.7 72 + 97.0047 51138 16 + 108.057 35068.6 11 + 109.0107 430316 139 + 110.9996 507799.1 164 + 111.0441 272417.8 88 + 112.0074 3086060.2 999 + 121.0105 86149 27 + 124.9817 64013.6 20 + 125.0152 63909.4 20 + 127.0155 122351.9 39 + 129.0101 2303216 745 + 137.0055 108849.2 35 + 141.0103 51272.9 16 + 143.9795 319163.4 103 + 146.9763 1091794.8 353 + 155.9794 78526.9 25 + 174.9712 486416.2 157 + 218.9429 130225.5 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354007.txt b/Eawag/MSBNK-Eawag-EQ00354007.txt new file mode 100644 index 0000000000..badd2b5558 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354007.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00354007 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01t9-9400000000-b40d41936d7f9a085ee0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.03 + 51.023 C4H3+ 1 51.0229 0.52 + 53.0023 C3HO+ 1 53.0022 1.48 + 53.0386 C4H5+ 1 53.0386 -0.11 + 59.9665 COS+ 1 59.9664 0.94 + 62.0185 C2H6S+ 1 62.0185 0.38 + 62.9453 PS+ 1 62.9453 -0.1 + 62.9995 CH4OP+ 2 62.9994 1.21 + 65.0386 C5H5+ 1 65.0386 -0.01 + 72.9839 C3H2Cl+ 2 72.984 -0.44 + 74.0151 C6H2+ 1 74.0151 0.21 + 75.0229 C6H3+ 1 75.0229 -0.18 + 76.0308 C6H4+ 1 76.0308 0.98 + 77.0385 C6H5+ 1 77.0386 -0.6 + 78.9943 CH4O2P+ 2 78.9943 0.02 + 84.9839 C4H2Cl+ 2 84.984 -0.42 + 86.9996 C4H4Cl+ 2 86.9996 0.26 + 89.0386 C7H5+ 1 89.0386 -0.27 + 93.01 C2H6O2P+ 2 93.01 0.38 + 93.0336 C6H5O+ 1 93.0335 1.61 + 94.0415 C6H6O+ 1 94.0413 1.97 + 95.0492 C6H7O+ 1 95.0491 0.39 + 96.9605 CH3ClOP+ 2 96.9605 0.04 + 109.0107 C6H5S+ 1 109.0106 0.61 + 110.9997 C6H4Cl+ 2 110.9996 0.61 + 111.0439 C6H7O2+ 1 111.0441 -1.2 + 112.0075 C6H5Cl+ 2 112.0074 0.24 + 121.0106 C7H5S+ 1 121.0106 -0.47 + 129.0102 C6H6ClO+ 2 129.0102 0.13 + 146.9766 C6H5Cl2+ 2 146.9763 2.08 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.0151 117051.2 39 + 51.023 340950.6 114 + 53.0023 190224.4 63 + 53.0386 255583.5 85 + 59.9665 104442.9 35 + 62.0185 82457.5 27 + 62.9453 179941.4 60 + 62.9995 132017.6 44 + 65.0386 218564.1 73 + 72.9839 64900.1 21 + 74.0151 362021.3 121 + 75.0229 2969302.8 999 + 76.0308 36997.1 12 + 77.0385 188808.4 63 + 78.9943 567562.2 190 + 84.9839 217854.3 73 + 86.9996 183049.6 61 + 89.0386 120765.1 40 + 93.01 83705.4 28 + 93.0336 47302.4 15 + 94.0415 30042.3 10 + 95.0492 875152.8 294 + 96.9605 55710.9 18 + 109.0107 368415.9 123 + 110.9997 421370.3 141 + 111.0439 43574 14 + 112.0075 2427983.2 816 + 121.0106 89036.7 29 + 129.0102 688749.1 231 + 146.9766 36900.9 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354008.txt b/Eawag/MSBNK-Eawag-EQ00354008.txt new file mode 100644 index 0000000000..2598c9076a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354008.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ00354008 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-a530dc6a6421df4e2e08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.57 + 51.023 C4H3+ 1 51.0229 0.52 + 53.0022 C3HO+ 1 53.0022 -0.75 + 53.0386 C4H5+ 1 53.0386 0.75 + 59.9664 COS+ 1 59.9664 -0.01 + 62.9453 PS+ 1 62.9453 0.2 + 62.9995 CH4OP+ 2 62.9994 0.49 + 63.0229 C5H3+ 1 63.0229 0.13 + 65.0386 C5H5+ 1 65.0386 0.34 + 68.9793 C3HS+ 1 68.9793 -0.52 + 72.9839 C3H2Cl+ 2 72.984 -0.23 + 74.0151 C6H2+ 1 74.0151 -0.1 + 75.0229 C6H3+ 1 75.0229 -0.18 + 76.0307 C6H4+ 1 76.0308 -0.83 + 77.0385 C6H5+ 1 77.0386 -0.6 + 78.9943 CH4O2P+ 2 78.9943 -0.36 + 84.984 C4H2Cl+ 2 84.984 0.48 + 86.9997 C4H4Cl+ 2 86.9996 1.58 + 89.0385 C7H5+ 1 89.0386 -0.7 + 95.0492 C6H7O+ 1 95.0491 0.31 + 109.0106 C6H5S+ 1 109.0106 -0.02 + 110.9996 C6H4Cl+ 2 110.9996 0.13 + 112.0075 C6H5Cl+ 2 112.0074 0.24 + 121.0106 C7H5S+ 1 121.0106 -0.34 + 129.0104 C6H6ClO+ 2 129.0102 1.79 + 154.9719 C7H4ClS+ 2 154.9717 1.6 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 50.0151 360921.1 109 + 51.023 770697 234 + 53.0022 87770.2 26 + 53.0386 405761 123 + 59.9664 136888.9 41 + 62.9453 206819.2 62 + 62.9995 131897.7 40 + 63.0229 97478.5 29 + 65.0386 305350 92 + 68.9793 56522.5 17 + 72.9839 144021 43 + 74.0151 1148332.2 349 + 75.0229 3281352.5 999 + 76.0307 105819.2 32 + 77.0385 455944.8 138 + 78.9943 203812.2 62 + 84.984 399449.5 121 + 86.9997 58403.1 17 + 89.0385 155754.2 47 + 95.0492 1379766.8 420 + 109.0106 140788 42 + 110.9996 162569 49 + 112.0075 913967.1 278 + 121.0106 51782.4 15 + 129.0104 127791.1 38 + 154.9719 36056.9 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354009.txt b/Eawag/MSBNK-Eawag-EQ00354009.txt new file mode 100644 index 0000000000..375750b406 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354009.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00354009 +RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3540 +CH$NAME: Tolclofos-methyl +CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H11Cl2O3PS +CH$EXACT_MASS: 299.9543572 +CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl +CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 +CH$LINK: CAS 6292-65-5 +CH$LINK: CHEBI 81731 +CH$LINK: KEGG C18407 +CH$LINK: PUBCHEM CID:91664 +CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82767 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 300.9617 +MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fi0-9000000000-b906e9b8c2e14eb66c63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.8 + 51.023 C4H3+ 1 51.0229 0.67 + 53.0386 C4H5+ 1 53.0386 -0.33 + 59.9664 COS+ 1 59.9664 -0.9 + 62.0151 C5H2+ 1 62.0151 -0.62 + 62.9453 PS+ 1 62.9453 -0.16 + 62.9995 CH4OP+ 2 62.9994 1.03 + 63.023 C5H3+ 1 63.0229 1.52 + 65.0387 C5H5+ 1 65.0386 1.16 + 68.9793 C3HS+ 1 68.9793 -0.3 + 72.984 C3H2Cl+ 2 72.984 0.51 + 74.0151 C6H2+ 1 74.0151 -0.1 + 75.0229 C6H3+ 1 75.0229 -0.18 + 76.0308 C6H4+ 1 76.0308 0.28 + 77.0386 C6H5+ 1 77.0386 -0.1 + 84.984 C4H2Cl+ 2 84.984 0.48 + 89.0386 C7H5+ 1 89.0386 -0.1 + 95.0492 C6H7O+ 1 95.0491 0.31 + 96.9838 C5H2Cl+ 2 96.984 -1.46 + 112.0074 C6H5Cl+ 2 112.0074 0.11 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0151 654135.3 317 + 51.023 1191291.9 577 + 53.0386 294084.5 142 + 59.9664 178097.9 86 + 62.0151 132003.2 64 + 62.9453 264026.8 128 + 62.9995 87461.8 42 + 63.023 179498.1 87 + 65.0387 187550.2 90 + 68.9793 85919.7 41 + 72.984 224937.3 109 + 74.0151 1866636.4 905 + 75.0229 2059041.9 999 + 76.0308 91101.9 44 + 77.0386 400601.3 194 + 84.984 354803.5 172 + 89.0386 159173.4 77 + 95.0492 891364.9 432 + 96.9838 33324.7 16 + 112.0074 185937.8 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354301.txt b/Eawag/MSBNK-Eawag-EQ00354301.txt new file mode 100644 index 0000000000..d6ef622d86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354301.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00354301 +RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3543 +CH$NAME: Carfentrazone-ethyl +CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H14Cl2F3N3O3 +CH$EXACT_MASS: 411.0364313 +CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 +CH$LINK: CAS 128639-02-1 +CH$LINK: CHEBI 3416 +CH$LINK: KEGG C11094 +CH$LINK: PUBCHEM CID:86222 +CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.983 min +MS$FOCUSED_ION: BASE_PEAK 412.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0004900000-29b299f01cf2bf4dd9cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 366.0015 C13H9Cl2F3N3O2+ 2 366.0018 -1.01 + 384.0121 C13H11Cl2F3N3O3+ 1 384.0124 -0.75 + 412.0435 C15H15Cl2F3N3O3+ 1 412.0437 -0.58 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 366.0015 7575219 167 + 384.0121 17494138 387 + 412.0435 45136464 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354302.txt b/Eawag/MSBNK-Eawag-EQ00354302.txt new file mode 100644 index 0000000000..64734b2e25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354302.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00354302 +RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3543 +CH$NAME: Carfentrazone-ethyl +CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H14Cl2F3N3O3 +CH$EXACT_MASS: 411.0364313 +CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 +CH$LINK: CAS 128639-02-1 +CH$LINK: CHEBI 3416 +CH$LINK: KEGG C11094 +CH$LINK: PUBCHEM CID:86222 +CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.983 min +MS$FOCUSED_ION: BASE_PEAK 412.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-0009000000-6e28bc4a9951640b9f9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 276.974 C10H5Cl2F2N2O+ 5 276.9742 -0.48 + 302.0303 C14H12Cl2F2N+ 5 302.0309 -1.97 + 316.0048 C12H9Cl2FN3O2+ 5 316.005 -0.64 + 338.0066 C15H6ClF3N2O2+ 3 338.0064 0.38 + 345.9954 C13H8Cl2F2N3O2+ 3 345.9956 -0.56 + 366.0017 C13H9Cl2F3N3O2+ 2 366.0018 -0.51 + 384.0123 C13H11Cl2F3N3O3+ 1 384.0124 -0.2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 276.974 976123.6 33 + 302.0303 2026651 70 + 316.0048 4749507 164 + 338.0066 1603692.5 55 + 345.9954 28919532 999 + 366.0017 28453602 982 + 384.0123 4391576 151 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354303.txt b/Eawag/MSBNK-Eawag-EQ00354303.txt new file mode 100644 index 0000000000..be657f9d15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354303.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00354303 +RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3543 +CH$NAME: Carfentrazone-ethyl +CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H14Cl2F3N3O3 +CH$EXACT_MASS: 411.0364313 +CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 +CH$LINK: CAS 128639-02-1 +CH$LINK: CHEBI 3416 +CH$LINK: KEGG C11094 +CH$LINK: PUBCHEM CID:86222 +CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.983 min +MS$FOCUSED_ION: BASE_PEAK 412.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002b-0049000000-e5619f5dac7fcb9f8f25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0036 C2HFNO+ 1 74.0037 -0.82 + 87.0352 C3H4FN2+ 1 87.0353 -1.56 + 92.0307 C3H4F2N+ 1 92.0306 0.7 + 203.9777 C8H5Cl2FN+ 5 203.9778 -0.39 + 204.9612 C6ClF2N2O2+ 5 204.9611 0.57 + 232.98 C12H3ClFO2+ 6 232.98 -0.12 + 242.0052 C10H5ClF2N2O+ 6 242.0053 -0.59 + 258.9595 C13HClFO3+ 4 258.9593 0.72 + 276.9739 C13H2ClF2NO2+ 4 276.9737 0.84 + 302.03 C14H12Cl2F2N+ 4 302.0309 -3.18 + 338.0066 C15H6ClF3N2O2+ 4 338.0064 0.56 + 345.9954 C13H8Cl2F2N3O2+ 3 345.9956 -0.56 + 366.0014 C13H9Cl2F3N3O2+ 2 366.0018 -1.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 74.0036 501612.9 25 + 87.0352 250008.6 12 + 92.0307 270823.1 13 + 203.9777 389287.8 20 + 204.9612 1158193 59 + 232.98 269181.8 13 + 242.0052 774436.1 40 + 258.9595 865107.1 44 + 276.9739 10206986 527 + 302.03 6975807 360 + 338.0066 1980636.9 102 + 345.9954 19334772 999 + 366.0014 1323376.5 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354304.txt b/Eawag/MSBNK-Eawag-EQ00354304.txt new file mode 100644 index 0000000000..b3776624b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354304.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ00354304 +RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3543 +CH$NAME: Carfentrazone-ethyl +CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H14Cl2F3N3O3 +CH$EXACT_MASS: 411.0364313 +CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 +CH$LINK: CAS 128639-02-1 +CH$LINK: CHEBI 3416 +CH$LINK: KEGG C11094 +CH$LINK: PUBCHEM CID:86222 +CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.983 min +MS$FOCUSED_ION: BASE_PEAK 412.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fbc-0191000000-1bbeb843eae297b42d58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0036 C2HFNO+ 1 74.0037 -1.23 + 92.0307 C3H4F2N+ 1 92.0306 0.45 + 169.9928 C3H3ClF2N3O+ 5 169.9927 0.44 + 176.9665 C2H3Cl2F2N3+ 4 176.9667 -0.79 + 195.9959 C9H4ClFNO+ 6 195.996 -0.35 + 201.9618 C11ClFO+ 4 201.9616 0.67 + 204.9613 C3H3Cl2F2N3O+ 6 204.9616 -1.13 + 209.0267 CH13Cl2F2N2O3+ 3 209.0266 0.64 + 211.0065 C12H2FNO2+ 4 211.0064 0.25 + 212.0149 C9H6ClFN2O+ 6 212.0147 0.65 + 213.0018 Cl2F3H10N2O3+ 4 213.0015 1.23 + 221.9994 C10H4ClFN2O+ 6 221.9991 1.66 + 223.9905 C10H4ClFNO2+ 6 223.9909 -1.87 + 228.9975 C9H4ClF2N2O+ 6 228.9975 -0.04 + 232.98 C12H3ClFO2+ 6 232.98 0.14 + 240.9971 C13HF2NO2+ 6 240.997 0.38 + 242.0052 C10H5ClF2N2O+ 7 242.0053 -0.27 + 252.0329 C14H5FN2O2+ 5 252.033 -0.16 + 276.9738 C13H2ClF2NO2+ 4 276.9737 0.51 + 288.0096 C14H6ClFN2O2+ 4 288.0096 -0.06 + 302.0298 C14H12Cl2F2N+ 4 302.0309 -3.69 + 316.0055 C12H9Cl2FN3O2+ 4 316.005 1.58 + 345.9952 C13H8Cl2F2N3O2+ 3 345.9956 -1.09 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 74.0036 1427909.4 209 + 92.0307 531812.9 78 + 169.9928 327736.6 48 + 176.9665 5202097.5 764 + 195.9959 631066.2 92 + 201.9618 367750.4 54 + 204.9613 2950194.8 433 + 209.0267 633097.7 93 + 211.0065 1017003.7 149 + 212.0149 212149.9 31 + 213.0018 734362.8 107 + 221.9994 330514.1 48 + 223.9905 2466904.8 362 + 228.9975 1431345.6 210 + 232.98 1072958.5 157 + 240.9971 6799132.5 999 + 242.0052 2062743.2 303 + 252.0329 1337431.6 196 + 276.9738 4357681.5 640 + 288.0096 2531991.8 372 + 302.0298 2621144.2 385 + 316.0055 337943.8 49 + 345.9952 1220202.6 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354305.txt b/Eawag/MSBNK-Eawag-EQ00354305.txt new file mode 100644 index 0000000000..896a63e94a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354305.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00354305 +RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3543 +CH$NAME: Carfentrazone-ethyl +CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H14Cl2F3N3O3 +CH$EXACT_MASS: 411.0364313 +CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 +CH$LINK: CAS 128639-02-1 +CH$LINK: CHEBI 3416 +CH$LINK: KEGG C11094 +CH$LINK: PUBCHEM CID:86222 +CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.983 min +MS$FOCUSED_ION: BASE_PEAK 412.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00bc-1970000000-4a13a9a0d351c1e46c47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0036 C2HFNO+ 1 74.0037 -1.44 + 87.0354 C3H4FN2+ 1 87.0353 0.8 + 92.0308 C3H4F2N+ 1 92.0306 1.61 + 140.9899 C2H2ClF2N3+ 2 140.99 -0.89 + 156.001 C7H4ClFN+ 5 156.0011 -0.47 + 169.009 C8H5ClFN+ 5 169.0089 0.28 + 169.9928 C3H3ClF2N3O+ 5 169.9927 0.53 + 176.9665 C2H3Cl2F2N3+ 4 176.9667 -0.7 + 183.0116 C11H2FNO+ 2 183.0115 0.31 + 185.9918 C8H3ClF2N+ 3 185.9917 0.67 + 194.0037 C9H4ClFN2+ 3 194.0042 -2.11 + 194.988 C9H3ClFNO+ 6 194.9882 -1.09 + 195.9958 C9H4ClFNO+ 7 195.996 -1.05 + 201.9618 C11ClFO+ 4 201.9616 0.82 + 204.9613 C6ClF2N2O2+ 6 204.9611 1.17 + 206.0285 C10H4F2N2O+ 5 206.0286 -0.73 + 207.0355 C13H4FN2+ 5 207.0353 0.93 + 211.0066 C12H2FNO2+ 6 211.0064 0.68 + 212.0145 C9H6ClFN2O+ 6 212.0147 -1.08 + 221.9989 C10H4ClFN2O+ 6 221.9991 -0.89 + 223.9903 C10H4ClFNO2+ 6 223.9909 -2.62 + 228.9975 C9H4ClF2N2O+ 6 228.9975 0.22 + 240.9972 C13HF2NO2+ 6 240.997 0.76 + 256.968 C10H4Cl2FN2O+ 5 256.9679 0.28 + 276.974 C10H5Cl2F2N2O+ 5 276.9742 -0.48 + 288.0093 C14H6ClFN2O2+ 3 288.0096 -1.12 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 74.0036 1118896.4 175 + 87.0354 322138.5 50 + 92.0308 345186.8 54 + 140.9899 1908530.4 298 + 156.001 347390.2 54 + 169.009 1373636.4 215 + 169.9928 841987.6 131 + 176.9665 6376853.5 999 + 183.0116 785691.9 123 + 185.9918 186321.6 29 + 194.0037 237205.5 37 + 194.988 971334.9 152 + 195.9958 1645674.2 257 + 201.9618 682063.9 106 + 204.9613 1446151.5 226 + 206.0285 401730.7 62 + 207.0355 626906.8 98 + 211.0066 1336733.4 209 + 212.0145 329226.1 51 + 221.9989 237029.8 37 + 223.9903 2560133.2 401 + 228.9975 928184 145 + 240.9972 2935599.5 459 + 256.968 213776.9 33 + 276.974 251628.2 39 + 288.0093 593714.8 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354306.txt b/Eawag/MSBNK-Eawag-EQ00354306.txt new file mode 100644 index 0000000000..534d9ffbeb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354306.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ00354306 +RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3543 +CH$NAME: Carfentrazone-ethyl +CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H14Cl2F3N3O3 +CH$EXACT_MASS: 411.0364313 +CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 +CH$LINK: CAS 128639-02-1 +CH$LINK: CHEBI 3416 +CH$LINK: KEGG C11094 +CH$LINK: PUBCHEM CID:86222 +CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77773 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.983 min +MS$FOCUSED_ION: BASE_PEAK 412.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ov-0910000000-7af461b7a5d31b40a4b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0245 C2H3FN+ 1 60.0244 1.16 + 74.0036 C2HFNO+ 1 74.0037 -1.44 + 87.0351 C3H4FN2+ 1 87.0353 -2.61 + 107.0295 C7H4F+ 1 107.0292 3.49 + 116.9902 C5H3ClF+ 3 116.9902 0.53 + 132.0245 C8H3FN+ 1 132.0244 0.77 + 133.0321 C8H4FN+ 1 133.0322 -1.15 + 134.0398 C8H5FN+ 1 134.0401 -1.67 + 140.9899 C2H2ClF2N3+ 3 140.99 -0.24 + 141.9985 C2HF3N2O2+ 4 141.9985 -0.09 + 147.0354 C8H4FN2+ 2 147.0353 0.82 + 148.0305 C7H3FN3+ 3 148.0306 -0.47 + 151.0431 C5H9ClFN2+ 2 151.0433 -1.03 + 152.0503 C8H7FNO+ 1 152.0506 -2.3 + 153.998 C8H4ClF+ 4 153.998 -0.16 + 156.0006 C7H4ClFN+ 3 156.0011 -3.11 + 161.0265 C9H4FNO+ 2 161.0271 -3.7 + 165.9853 C8H2ClFN+ 2 165.9854 -0.8 + 168.0009 C8H4ClFN+ 4 168.0011 -1.38 + 169.009 C8H5ClFN+ 5 169.0089 0.74 + 169.9927 C3H3ClF2N3O+ 5 169.9927 -0.28 + 176.0379 C9H5FN2O+ 4 176.038 -0.9 + 176.9666 C2H3Cl2F2N3+ 4 176.9667 -0.44 + 183.0117 C11H2FNO+ 2 183.0115 1.15 + 183.9961 C8H4ClFNO+ 6 183.996 0.71 + 192.9967 C9H3ClFN2+ 4 192.9963 1.8 + 194.0047 C9H4ClFN2+ 3 194.0042 2.61 + 194.988 C9H3ClFNO+ 6 194.9882 -1.09 + 195.996 C9H4ClFNO+ 6 195.996 0.19 + 197.0039 C9H5ClFNO+ 6 197.0038 0.15 + 198.0109 C7H2F2N3O2+ 5 198.011 -0.51 + 203.9778 C8H5Cl2FN+ 5 203.9778 0.44 + 206.0278 C10H4F2N2O+ 5 206.0286 -3.76 + 207.0357 C13H4FN2+ 5 207.0353 1.74 + 211.0062 C12H2FNO2+ 4 211.0064 -0.76 + 223.9906 C10H4ClFNO2+ 6 223.9909 -1.19 + 240.9971 C13HF2NO2+ 6 240.997 0.32 + 242.0052 C10H5ClF2N2O+ 6 242.0053 -0.4 + 252.033 C14H5FN2O2+ 5 252.033 0.14 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 60.0245 271552.4 43 + 74.0036 926146.3 147 + 87.0351 151941.5 24 + 107.0295 284090.6 45 + 116.9902 343805.5 54 + 132.0245 672282.9 106 + 133.0321 511997.1 81 + 134.0398 996874.1 158 + 140.9899 4605267.5 731 + 141.9985 348315 55 + 147.0354 115361.5 18 + 148.0305 327293.8 51 + 151.0431 305676.9 48 + 152.0503 187264.2 29 + 153.998 172567 27 + 156.0006 800555.6 127 + 161.0265 486507.4 77 + 165.9853 204531.2 32 + 168.0009 2747811.5 436 + 169.009 1798188 285 + 169.9927 1060306.6 168 + 176.0379 788018.7 125 + 176.9666 6293018 999 + 183.0117 875534.3 138 + 183.9961 259061 41 + 192.9967 263053.6 41 + 194.0047 223534.5 35 + 194.988 983959.4 156 + 195.996 2034195.1 322 + 197.0039 359056.8 56 + 198.0109 1148355.6 182 + 203.9778 302966.3 48 + 206.0278 299616.2 47 + 207.0357 607151.6 96 + 211.0062 771541.5 122 + 223.9906 1609035.9 255 + 240.9971 710100.5 112 + 242.0052 494556 78 + 252.033 185956.2 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354501.txt b/Eawag/MSBNK-Eawag-EQ00354501.txt new file mode 100644 index 0000000000..f2e216e742 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00354501 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-0049000000-512a7b963eae4ca22064 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 266.0375 C16H7FO3+ 3 266.0374 0.29 + 350.0586 C17H14ClFNO4+ 1 350.059 -1.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 266.0375 37453008 514 + 350.0586 72772216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354502.txt b/Eawag/MSBNK-Eawag-EQ00354502.txt new file mode 100644 index 0000000000..c2191a2c08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354502.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00354502 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0090000000-ac0d8c3f94c40f49b61f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.34 + 119.0491 C8H7O+ 2 119.0491 0 + 238.0076 C11H6ClFNO2+ 2 238.0066 4.44 + 238.0423 C15H7FO2+ 3 238.0425 -0.53 + 239.0134 C11H7ClFNO2+ 4 239.0144 -3.97 + 266.0375 C16H7FO3+ 3 266.0374 0.29 + 350.0586 C17H14ClFNO4+ 1 350.059 -1.06 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0541 5840730 80 + 119.0491 1583616.5 21 + 238.0076 733902.5 10 + 238.0423 8227304.5 112 + 239.0134 1660531.6 22 + 266.0375 72805272 999 + 350.0586 1987611.8 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354503.txt b/Eawag/MSBNK-Eawag-EQ00354503.txt new file mode 100644 index 0000000000..e22930a004 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354503.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00354503 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ko-5190000000-b26bbcfe342c1bfd12ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.84 + 92.062 C7H8+ 1 92.0621 -0.98 + 119.049 C8H7O+ 2 119.0491 -0.77 + 120.0567 C8H8O+ 1 120.057 -2.17 + 121.0283 C7H5O2+ 2 121.0284 -0.71 + 121.0645 C8H9O+ 1 121.0648 -2.61 + 131.0486 C9H7O+ 2 131.0491 -3.92 + 147.9961 C5H4ClFNO+ 2 147.996 0.93 + 182.0164 C12H3FO+ 2 182.0162 0.86 + 202.0661 C12H9FNO+ 1 202.0663 -0.62 + 203.0737 C12H10FNO+ 2 203.0741 -1.86 + 210.0475 C14H7FO+ 2 210.0475 -0.06 + 222.0111 C14H3FO2+ 4 222.0112 -0.22 + 231.0687 C13H10FNO2+ 2 231.069 -1.52 + 238.007 C11H6ClFNO2+ 2 238.0066 1.88 + 238.0421 C15H7FO2+ 3 238.0425 -1.3 + 239.0138 C11H7ClFNO2+ 4 239.0144 -2.5 + 266.0375 C16H7FO3+ 3 266.0374 0.52 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 91.0541 27815124 999 + 92.062 477725.9 17 + 119.049 3949403.8 141 + 120.0567 1940763.9 69 + 121.0283 1133575.5 40 + 121.0645 879706.2 31 + 131.0486 923857.4 33 + 147.9961 1200390.5 43 + 182.0164 374631.2 13 + 202.0661 502223.9 18 + 203.0737 825512.8 29 + 210.0475 1367220.1 49 + 222.0111 6437719 231 + 231.0687 650549.5 23 + 238.007 2582686.2 92 + 238.0421 15077543 541 + 239.0138 3899636.2 140 + 266.0375 15637206 561 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354504.txt b/Eawag/MSBNK-Eawag-EQ00354504.txt new file mode 100644 index 0000000000..107b5a8487 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354504.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ00354504 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-9370000000-15e3f8a6b3b462a00e81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.05 + 65.0385 C5H5+ 1 65.0386 -1.6 + 91.0541 C7H7+ 1 91.0542 -1.76 + 92.0619 C7H8+ 1 92.0621 -1.97 + 109.0648 C7H9O+ 2 109.0648 0.28 + 119.0491 C8H7O+ 2 119.0491 -0.25 + 120.0567 C8H8O+ 1 120.057 -2.24 + 121.0285 C7H5O2+ 2 121.0284 0.48 + 121.0649 C8H9O+ 2 121.0648 0.92 + 131.049 C9H7O+ 1 131.0491 -1.36 + 147.9956 C8HFO2+ 2 147.9955 0.72 + 176.0503 C13H6N+ 2 176.0495 4.62 + 182.0159 C12H3FO+ 3 182.0162 -1.74 + 185.0631 C12H8FN+ 1 185.0635 -2.39 + 187.0421 C11H6FNO+ 2 187.0428 -3.8 + 194.0163 C13H3FO+ 2 194.0162 0.39 + 202.0659 C12H9FNO+ 2 202.0663 -1.91 + 222.0112 C14H3FO2+ 3 222.0112 0.19 + 238.0064 C11H6ClFNO2+ 3 238.0066 -0.88 + 238.0426 C15H7FO2+ 3 238.0425 0.49 + 239.0139 C11H7ClFNO2+ 4 239.0144 -1.99 + 266.0375 C16H7FO3+ 3 266.0374 0.29 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0178 375806.9 15 + 65.0385 944883.9 38 + 91.0541 24716448 999 + 92.0619 931540.8 37 + 109.0648 342383.4 13 + 119.0491 2180144 88 + 120.0567 1891365 76 + 121.0285 627574.4 25 + 121.0649 702401.4 28 + 131.049 975579.1 39 + 147.9956 1220002.5 49 + 176.0503 1323680.9 53 + 182.0159 581247.9 23 + 185.0631 415709.1 16 + 187.0421 549865.3 22 + 194.0163 359413.3 14 + 202.0659 384914.8 15 + 222.0112 13864692 560 + 238.0064 3893519.8 157 + 238.0426 3186277 128 + 239.0139 1323071.5 53 + 266.0375 943316.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354505.txt b/Eawag/MSBNK-Eawag-EQ00354505.txt new file mode 100644 index 0000000000..30553a45dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354505.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00354505 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9640000000-faa1e2f33cc189086cea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.53 + 65.0385 C5H5+ 1 65.0386 -1.6 + 75.0228 C6H3+ 1 75.0229 -1.14 + 77.0386 C6H5+ 1 77.0386 -0.26 + 91.054 C7H7+ 1 91.0542 -2.01 + 92.0256 C6H4O+ 1 92.0257 -0.64 + 92.0618 C7H8+ 1 92.0621 -2.64 + 93.0696 C7H9+ 1 93.0699 -3.27 + 94.041 C6H6O+ 1 94.0413 -3.07 + 102.0463 C8H6+ 1 102.0464 -1.31 + 103.0541 C8H7+ 1 103.0542 -1.31 + 109.028 C6H5O2+ 1 109.0284 -3.42 + 119.0488 C8H7O+ 1 119.0491 -2.88 + 120.0568 C8H8O+ 1 120.057 -1.54 + 121.0281 C7H5O2+ 1 121.0284 -2.42 + 121.0648 C8H9O+ 2 121.0648 0.1 + 128.0618 C10H8+ 1 128.0621 -1.69 + 129.9852 C5H2ClFN+ 1 129.9854 -1.82 + 131.0486 C9H7O+ 2 131.0491 -4.27 + 147.9955 C8HFO2+ 3 147.9955 -0.11 + 158.0395 C10H5FN+ 1 158.0401 -3.53 + 159.0474 C10H6FN+ 1 159.0479 -2.71 + 167.0057 C9H5ClF+ 1 167.0058 -1.06 + 169.0088 C8H5ClFN+ 2 169.0089 -0.71 + 176.05 C13H6N+ 2 176.0495 2.89 + 182.0165 C12H3FO+ 2 182.0162 1.19 + 185.0627 C12H8FN+ 1 185.0635 -4.62 + 187.0422 C11H6FNO+ 2 187.0428 -2.99 + 222.0111 C14H3FO2+ 4 222.0112 -0.42 + 238.0062 C11H6ClFNO2+ 3 238.0066 -1.58 + 276.0228 C14H8ClFNO2+ 2 276.0222 2.06 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0178 497656.1 24 + 65.0385 2594295.5 129 + 75.0228 684957.6 34 + 77.0386 385832.6 19 + 91.054 20089006 999 + 92.0256 836482.1 41 + 92.0618 1132338.4 56 + 93.0696 337964.8 16 + 94.041 296727.6 14 + 102.0463 300496.6 14 + 103.0541 626426.4 31 + 109.028 476934.2 23 + 119.0488 882136.5 43 + 120.0568 833902.2 41 + 121.0281 299372.1 14 + 121.0648 506763.8 25 + 128.0618 299820.3 14 + 129.9852 470720.9 23 + 131.0486 716511.2 35 + 147.9955 2511346.8 124 + 158.0395 709914.1 35 + 159.0474 4350848 216 + 167.0057 427872.3 21 + 169.0088 285606.8 14 + 176.05 2720720 135 + 182.0165 498571.9 24 + 185.0627 381916.9 18 + 187.0422 1896916.2 94 + 222.0111 9458616 470 + 238.0062 3657381.5 181 + 276.0228 400351.9 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354506.txt b/Eawag/MSBNK-Eawag-EQ00354506.txt new file mode 100644 index 0000000000..da672591b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354506.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ00354506 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-9610000000-ddb63fc0501f8e36e659 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.06 + 55.0179 C3H3O+ 1 55.0178 0.55 + 63.0228 C5H3+ 1 63.0229 -1.51 + 64.0307 C5H4+ 1 64.0308 -0.81 + 65.0385 C5H5+ 1 65.0386 -1.36 + 75.0229 C6H3+ 1 75.0229 -0.93 + 77.0385 C6H5+ 1 77.0386 -0.75 + 81.0335 C5H5O+ 1 81.0335 0.45 + 90.0336 C6H4N+ 1 90.0338 -2.51 + 91.0541 C7H7+ 1 91.0542 -1.34 + 92.0256 C6H4O+ 1 92.0257 -1.14 + 92.0619 C7H8+ 1 92.0621 -2.14 + 94.0413 C6H6O+ 2 94.0413 0.34 + 95.0492 C6H7O+ 2 95.0491 0.81 + 102.0464 C8H6+ 1 102.0464 -0.33 + 103.0544 C8H7+ 1 103.0542 1.43 + 109.9792 C5HClN+ 1 109.9792 0.33 + 129.9853 C5H2ClFN+ 1 129.9854 -0.65 + 131.0491 C9H7O+ 2 131.0491 -0.66 + 132.0369 C9H5F+ 1 132.037 -0.87 + 147.9958 C5H4ClFNO+ 2 147.996 -1.13 + 158.0397 C10H5FN+ 1 158.0401 -1.99 + 159.0476 C10H6FN+ 1 159.0479 -1.56 + 167.0056 C9H5ClF+ 1 167.0058 -1.43 + 169.0093 C8H5ClFN+ 1 169.0089 2.45 + 176.0503 C13H6N+ 2 176.0495 4.88 + 182.0162 C12H3FO+ 2 182.0162 -0.4 + 185.0635 C12H8FN+ 1 185.0635 -0.17 + 187.0427 C11H6FNO+ 1 187.0428 -0.54 + 222.0112 C14H3FO2+ 3 222.0112 0.26 + 238.0061 C11H6ClFNO2+ 3 238.0066 -1.78 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.0385 277366.7 17 + 55.0179 399318.2 25 + 63.0228 822633.4 53 + 64.0307 496801.3 32 + 65.0385 5521981 357 + 75.0229 1851370.4 119 + 77.0385 1002748.8 64 + 81.0335 317768.1 20 + 90.0336 341382.2 22 + 91.0541 15414995 999 + 92.0256 1585339.4 102 + 92.0619 663128.5 42 + 94.0413 517686.7 33 + 95.0492 661566.6 42 + 102.0464 312251 20 + 103.0544 597875.4 38 + 109.9792 475058.8 30 + 129.9853 1052068.5 68 + 131.0491 662343.2 42 + 132.0369 379470.8 24 + 147.9958 2802352.5 181 + 158.0397 1924398 124 + 159.0476 6562952 425 + 167.0056 564302.1 36 + 169.0093 272647.6 17 + 176.0503 2714229.8 175 + 182.0162 447974.3 29 + 185.0635 300292.5 19 + 187.0427 1647777.9 106 + 222.0112 3612526.2 234 + 238.0061 2500909.2 162 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354507.txt b/Eawag/MSBNK-Eawag-EQ00354507.txt new file mode 100644 index 0000000000..817420ac64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354507.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ00354507 +RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3545 +CH$NAME: Clodinafop-propargyl +CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester +CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H13ClFNO4 +CH$EXACT_MASS: 349.0517138 +CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl +CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 +CH$LINK: CAS 105512-06-9 +CH$LINK: PUBCHEM CID:6916151 +CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5291880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min +MS$FOCUSED_ION: BASE_PEAK 350.0585 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ar3-9400000000-9aef956b0eaac2fc1f43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.28 + 53.0387 C4H5+ 1 53.0386 1.53 + 55.0179 C3H3O+ 1 55.0178 1.66 + 57.0136 C3H2F+ 1 57.0135 1.51 + 63.0228 C5H3+ 1 63.0229 -1.45 + 64.0306 C5H4+ 1 64.0308 -1.76 + 65.0385 C5H5+ 1 65.0386 -1.6 + 66.0464 C5H6+ 1 66.0464 -0.62 + 74.015 C6H2+ 1 74.0151 -1.29 + 75.0228 C6H3+ 1 75.0229 -1.75 + 76.0309 C6H4+ 1 76.0308 2.42 + 77.0384 C6H5+ 1 77.0386 -1.84 + 81.0334 C5H5O+ 1 81.0335 -1.15 + 84.9841 C4H2Cl+ 1 84.984 1.4 + 90.0337 C6H4N+ 1 90.0338 -1.41 + 91.0541 C7H7+ 1 91.0542 -1.26 + 92.0255 C6H4O+ 1 92.0257 -2.3 + 94.0414 C6H6O+ 2 94.0413 0.58 + 95.0489 C6H7O+ 1 95.0491 -2.16 + 102.0464 C8H6+ 1 102.0464 0.19 + 103.0543 C8H7+ 1 103.0542 0.69 + 109.9791 C5HClN+ 1 109.9792 -0.85 + 119.0491 C8H7O+ 2 119.0491 -0.25 + 128.0493 C9H6N+ 1 128.0495 -1.31 + 129.9852 C5H2ClFN+ 1 129.9854 -1.59 + 132.0365 C9H5F+ 1 132.037 -3.87 + 133.0325 C8H4FN+ 1 133.0322 2.29 + 139.0415 C10H5N+ 1 139.0417 -1.39 + 147.9957 C8HFO2+ 2 147.9955 1.24 + 148.0558 C9H7FN+ 1 148.0557 0.62 + 149.0395 C9H6FO+ 2 149.0397 -1.45 + 158.0396 C10H5FN+ 1 158.0401 -2.57 + 159.0477 C10H6FN+ 1 159.0479 -1.18 + 184.0557 C12H7FN+ 1 184.0557 -0.2 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 51.0229 726610.4 100 + 53.0387 500499.9 69 + 55.0179 249066 34 + 57.0136 472113.2 65 + 63.0228 2939292 405 + 64.0306 1164065.8 160 + 65.0385 7239889 999 + 66.0464 228866.4 31 + 74.015 281626.4 38 + 75.0228 3454306.8 476 + 76.0309 433821.5 59 + 77.0384 1765559 243 + 81.0334 1077351.1 148 + 84.9841 247879.7 34 + 90.0337 329467.9 45 + 91.0541 6771632 934 + 92.0255 1074845.4 148 + 94.0414 466346.2 64 + 95.0489 1420246.9 195 + 102.0464 506226.9 69 + 103.0543 446982 61 + 109.9791 2400158.5 331 + 119.0491 204524 28 + 128.0493 681188.8 93 + 129.9852 1224007.9 168 + 132.0365 1158066.2 159 + 133.0325 232810.8 32 + 139.0415 535638.1 73 + 147.9957 1782546.8 245 + 148.0558 228438 31 + 149.0395 1314746.9 181 + 158.0396 2263463 312 + 159.0477 2943582.8 406 + 184.0557 309995.8 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354901.txt b/Eawag/MSBNK-Eawag-EQ00354901.txt new file mode 100644 index 0000000000..7ab6240274 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00354901 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0009000000-a6302532e00961fc5d9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 312.0161 C12H11Cl2F3NO+ 1 312.0164 -1.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 312.0161 71697296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354902.txt b/Eawag/MSBNK-Eawag-EQ00354902.txt new file mode 100644 index 0000000000..ff59f70808 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354902.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00354902 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0019000000-8f07779d2dda167d2e9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.28 + 89.0151 C4H6Cl+ 1 89.0153 -1.75 + 240.0626 C12H9F3NO+ 1 240.0631 -2.07 + 276.0396 C12H10ClF3NO+ 1 276.0398 -0.46 + 292.0101 C12H10Cl2F2NO+ 1 292.0102 -0.45 + 312.016 C12H11Cl2F3NO+ 1 312.0164 -1.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0385 625475.3 11 + 89.0151 1281647.2 22 + 240.0626 752307.5 13 + 276.0396 1774525.1 31 + 292.0101 5915568.5 105 + 312.016 55855712 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354903.txt b/Eawag/MSBNK-Eawag-EQ00354903.txt new file mode 100644 index 0000000000..2ee7a22442 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354903.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00354903 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ox-4095000000-44c5445a341af99ba112 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.63 + 89.0151 C4H6Cl+ 1 89.0153 -1.92 + 102.9945 C4H4ClO+ 1 102.9945 -0.64 + 172.0366 C8H5F3N+ 1 172.0369 -1.46 + 174.0519 C8H7F3N+ 1 174.0525 -3.32 + 192.0613 C11H8F2N+ 1 192.0619 -3.47 + 212.0679 C11H9F3N+ 1 212.0682 -1.45 + 220.0126 C12H3F3O+ 2 220.0131 -1.86 + 227.0549 C11H8F3NO+ 1 227.0552 -1.4 + 240.0625 C12H9F3NO+ 1 240.0631 -2.39 + 248.0441 C11H10ClF3N+ 1 248.0448 -3.08 + 256.0332 C12H9ClF2NO+ 1 256.0335 -1.37 + 276.0393 C12H10ClF3NO+ 1 276.0398 -1.79 + 292.0098 C12H10Cl2F2NO+ 1 292.0102 -1.49 + 312.016 C12H11Cl2F3NO+ 1 312.0164 -1.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 53.0385 5091241 385 + 89.0151 6874544 519 + 102.9945 916717.9 69 + 172.0366 488457.3 36 + 174.0519 290840 21 + 192.0613 231597.8 17 + 212.0679 1620174 122 + 220.0126 229063.1 17 + 227.0549 530981.2 40 + 240.0625 2691051.2 203 + 248.0441 777537.8 58 + 256.0332 1410053.9 106 + 276.0393 2045952.8 154 + 292.0098 13208393 999 + 312.016 12645917 956 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354904.txt b/Eawag/MSBNK-Eawag-EQ00354904.txt new file mode 100644 index 0000000000..730a9a98d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354904.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00354904 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udl-9470000000-274aa3a8c82fbf500040 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.2 + 74.9995 C3H4Cl+ 1 74.9996 -1.05 + 89.0151 C4H6Cl+ 1 89.0153 -1.23 + 102.9943 C4H4ClO+ 1 102.9945 -1.9 + 114.9944 C5H4ClO+ 1 114.9945 -1.21 + 130.0648 C9H8N+ 1 130.0651 -2.86 + 154.046 C8H6F2N+ 1 154.0463 -1.62 + 172.037 C8H5F3N+ 1 172.0369 0.85 + 174.0521 C8H7F3N+ 1 174.0525 -2.26 + 192.0616 C11H8F2N+ 1 192.0619 -1.96 + 198.052 C10H7F3N+ 1 198.0525 -2.67 + 212.0678 C11H9F3N+ 1 212.0682 -1.74 + 220.0127 C12H3F3O+ 2 220.0131 -1.79 + 228.0382 C11H9ClF2N+ 1 228.0386 -1.94 + 240.063 C12H9F3NO+ 1 240.0631 -0.23 + 256.0331 C12H9ClF2NO+ 1 256.0335 -1.61 + 276.039 C12H10ClF3NO+ 1 276.0398 -2.56 + 292.0099 C12H10Cl2F2NO+ 1 292.0102 -1.18 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 53.0385 9553657 999 + 74.9995 956796.3 100 + 89.0151 4718438 493 + 102.9943 1209786.9 126 + 114.9944 399206.5 41 + 130.0648 372756.1 38 + 154.046 546465.9 57 + 172.037 1725817.1 180 + 174.0521 699831.1 73 + 192.0616 931744.6 97 + 198.052 1296652.8 135 + 212.0678 3256290.5 340 + 220.0127 422612 44 + 228.0382 297822.3 31 + 240.063 1557731.6 162 + 256.0331 1281422.1 133 + 276.039 280608.7 29 + 292.0099 5663621 592 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354905.txt b/Eawag/MSBNK-Eawag-EQ00354905.txt new file mode 100644 index 0000000000..589946ab5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354905.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ00354905 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9830000000-e0832015bb48a95ae4dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 53.0385 C4H5+ 1 53.0386 -1.06 + 74.9995 C3H4Cl+ 1 74.9996 -1.05 + 86.9996 C4H4Cl+ 1 86.9996 0.37 + 89.0151 C4H6Cl+ 1 89.0153 -1.4 + 102.9944 C4H4ClO+ 1 102.9945 -1.39 + 127.035 C7H5F2+ 1 127.0354 -2.66 + 130.0648 C9H8N+ 1 130.0651 -2.62 + 143.073 C10H9N+ 1 143.073 0.09 + 145.026 C7H4F3+ 1 145.026 0.07 + 154.0458 C8H6F2N+ 1 154.0463 -3.41 + 172.0367 C8H5F3N+ 1 172.0369 -0.66 + 174.0526 C8H7F3N+ 1 174.0525 0.54 + 192.0612 C11H8F2N+ 1 192.0619 -3.63 + 198.0524 C10H7F3N+ 1 198.0525 -0.75 + 211.06 C11H8F3N+ 1 211.0603 -1.5 + 212.0676 C11H9F3N+ 1 212.0682 -2.61 + 227.0548 C11H8F3NO+ 1 227.0552 -1.8 + 228.038 C11H9ClF2N+ 1 228.0386 -2.54 + 228.0638 C11H9F3NO+ 1 228.0631 3.12 + 240.0626 C12H9F3NO+ 1 240.0631 -1.82 + 256.0334 C12H9ClF2NO+ 1 256.0335 -0.3 + 292.0097 C12H10Cl2F2NO+ 1 292.0102 -1.81 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.0229 195217.6 21 + 53.0385 9112111 999 + 74.9995 1312028.5 143 + 86.9996 562571.8 61 + 89.0151 1748787.5 191 + 102.9944 786622.8 86 + 127.035 1252780.2 137 + 130.0648 811692.4 88 + 143.073 729387.9 79 + 145.026 1107942 121 + 154.0458 505808.5 55 + 172.0367 2387951 261 + 174.0526 637937.8 69 + 192.0612 1133893.9 124 + 198.0524 2258630 247 + 211.06 275688.2 30 + 212.0676 2335829 256 + 227.0548 275799.3 30 + 228.038 174310 19 + 228.0638 226404.1 24 + 240.0626 454207.6 49 + 256.0334 336374.9 36 + 292.0097 750067.7 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354906.txt b/Eawag/MSBNK-Eawag-EQ00354906.txt new file mode 100644 index 0000000000..bf433fabd1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354906.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00354906 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udj-7900000000-cec11fc471fa5bce94e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.43 + 53.0385 C4H5+ 1 53.0386 -1.13 + 74.9995 C3H4Cl+ 1 74.9996 -1.66 + 86.9994 C4H4Cl+ 1 86.9996 -2 + 89.0151 C4H6Cl+ 1 89.0153 -1.32 + 102.9944 C4H4ClO+ 1 102.9945 -0.94 + 107.029 C7H4F+ 1 107.0292 -1.71 + 127.0353 C7H5F2+ 1 127.0354 -0.44 + 130.0651 C9H8N+ 1 130.0651 -0.51 + 143.0726 C10H9N+ 1 143.073 -2.15 + 145.0258 C7H4F3+ 1 145.026 -1.4 + 154.0464 C8H6F2N+ 1 154.0463 0.95 + 172.0368 C8H5F3N+ 1 172.0369 -0.57 + 172.0555 C11H7FN+ 1 172.0557 -1.36 + 178.0461 C10H6F2N+ 1 178.0463 -0.86 + 179.0542 C10H7F2N+ 1 179.0541 0.54 + 192.0616 C11H8F2N+ 1 192.0619 -1.57 + 198.0521 C10H7F3N+ 1 198.0525 -2.29 + 212.0676 C11H9F3N+ 1 212.0682 -2.61 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 432669.9 46 + 53.0385 9284826 999 + 74.9995 1947992 209 + 86.9994 530592.7 57 + 89.0151 622811 67 + 102.9944 502873 54 + 107.029 178590.1 19 + 127.0353 1861723 200 + 130.0651 1042647.5 112 + 143.0726 893360.4 96 + 145.0258 3851468.5 414 + 154.0464 269986.6 29 + 172.0368 1881907.5 202 + 172.0555 421736 45 + 178.0461 208563.5 22 + 179.0542 360779.1 38 + 192.0616 1040264.3 111 + 198.0521 3084720.5 331 + 212.0676 1122400.6 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ00354907.txt b/Eawag/MSBNK-Eawag-EQ00354907.txt new file mode 100644 index 0000000000..d7b03e6ca1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00354907.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ00354907 +RECORD_TITLE: Flurochloridone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3549 +CH$NAME: Flurochloridone +CH$NAME: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H10Cl2F3NO +CH$EXACT_MASS: 311.009154 +CH$SMILES: C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl +CH$IUPAC: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 +CH$LINK: CAS 61213-25-0 +CH$LINK: CHEBI 5131 +CH$LINK: KEGG C11100 +CH$LINK: PUBCHEM CID:91677 +CH$LINK: INCHIKEY OQZCSNDVOWYALR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82780 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.717 min +MS$FOCUSED_ION: BASE_PEAK 312.0161 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6t-5900000000-b7f6d76b517e4f1b3baf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 53.0385 C4H5+ 1 53.0386 -1.13 + 74.9995 C3H4Cl+ 1 74.9996 -1.56 + 77.0386 C6H5+ 1 77.0386 0.73 + 86.9995 C4H4Cl+ 1 86.9996 -1.03 + 95.0291 C6H4F+ 1 95.0292 -0.1 + 95.0489 C6H7O+ 1 95.0491 -2.24 + 101.0198 C5H3F2+ 1 101.0197 0.88 + 109.0448 C7H6F+ 1 109.0448 0.12 + 113.0398 C6H6FO+ 2 113.0397 0.84 + 115.054 C9H7+ 1 115.0542 -1.87 + 116.0621 C9H8+ 1 116.0621 0.3 + 125.0196 C7H3F2+ 1 125.0197 -1.09 + 127.0351 C7H5F2+ 1 127.0354 -2.18 + 129.0568 C9H7N+ 1 129.0573 -3.51 + 130.0649 C9H8N+ 1 130.0651 -1.92 + 142.0654 C10H8N+ 1 142.0651 1.87 + 143.0731 C10H9N+ 1 143.073 1.15 + 145.0257 C7H4F3+ 1 145.026 -1.72 + 151.0351 C9H5F2+ 1 151.0354 -2.09 + 164.0432 C10H6F2+ 1 164.0432 -0.32 + 172.0367 C8H5F3N+ 1 172.0369 -0.84 + 172.0555 C11H7FN+ 1 172.0557 -1.36 + 178.0462 C10H6F2N+ 1 178.0463 -0.52 + 198.052 C10H7F3N+ 1 198.0525 -2.37 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 51.0229 603168.2 100 + 53.0385 5397078.5 897 + 74.9995 1338417 222 + 77.0386 273152.3 45 + 86.9995 285518.2 47 + 95.0291 232046.3 38 + 95.0489 237115.5 39 + 101.0198 144305 23 + 109.0448 175050.5 29 + 113.0398 351319 58 + 115.054 509959.8 84 + 116.0621 177994.1 29 + 125.0196 468436.4 77 + 127.0351 980068.4 162 + 129.0568 547422.4 90 + 130.0649 1278658.6 212 + 142.0654 215146.2 35 + 143.0731 406666.3 67 + 145.0257 6010337 999 + 151.0351 350385.2 58 + 164.0432 152359.3 25 + 172.0367 286583 47 + 172.0555 186443.6 30 + 178.0462 652282 108 + 198.052 1972344.8 327 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355001.txt b/Eawag/MSBNK-Eawag-EQ00355001.txt new file mode 100644 index 0000000000..96f1f1f650 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355001.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00355001 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-43c093364a334ebc6236 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0147 C7H3F2O+ 2 141.0146 0.58 + 158.0412 C7H6F2NO+ 2 158.0412 -0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 141.0147 246541.7 27 + 158.0412 8865960 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355002.txt b/Eawag/MSBNK-Eawag-EQ00355002.txt new file mode 100644 index 0000000000..a24cb02c30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355002.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00355002 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-00f667ea604cf271ffc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0147 C7H3F2O+ 2 141.0146 0.58 + 158.0413 C7H6F2NO+ 2 158.0412 0.34 + 310.0062 C9H7ClF6NO2+ 9 310.0064 -0.57 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0147 1755841 97 + 158.0413 18073006 999 + 310.0062 302474.9 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355003.txt b/Eawag/MSBNK-Eawag-EQ00355003.txt new file mode 100644 index 0000000000..d9d6232749 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355003.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00355003 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4l-0900000000-aa6b443a2d994b2ba266 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0303 C7H4F2N+ 1 140.0306 -2.22 + 141.0147 C7H3F2O+ 2 141.0146 0.04 + 158.0412 C7H6F2NO+ 2 158.0412 0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0303 179602.1 16 + 141.0147 7124917.5 652 + 158.0412 10909943 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355004.txt b/Eawag/MSBNK-Eawag-EQ00355004.txt new file mode 100644 index 0000000000..93a17ca93a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355004.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00355004 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-0b62ce49f80e9b17de2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0306 C7H4F2N+ 1 140.0306 -0.25 + 141.0147 C7H3F2O+ 2 141.0146 0.15 + 158.0413 C7H6F2NO+ 2 158.0412 0.53 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0306 427758.6 26 + 141.0147 16052080 999 + 158.0413 4984602.5 310 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355005.txt b/Eawag/MSBNK-Eawag-EQ00355005.txt new file mode 100644 index 0000000000..d8545d0e44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355005.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00355005 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-f1c405b16f086ceea2c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0306 C7H4F2N+ 1 140.0306 -0.36 + 141.0145 C7H3F2O+ 2 141.0146 -0.72 + 158.0412 C7H6F2NO+ 2 158.0412 0.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 140.0306 470211.9 29 + 141.0145 15953431 999 + 158.0412 1014787.4 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355006.txt b/Eawag/MSBNK-Eawag-EQ00355006.txt new file mode 100644 index 0000000000..beb6d054fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355006.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00355006 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-cd4fc8e5a6bcacb868b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.06 + 111.0243 C6H4FO+ 2 111.0241 1.69 + 113.0197 C6H3F2+ 1 113.0197 0.07 + 131.0302 C6H5F2O+ 2 131.0303 -0.9 + 140.0307 C7H4F2N+ 1 140.0306 0.62 + 141.0144 C7H3F2O+ 1 141.0146 -1.91 + 141.0262 C6H3F2N2+ 1 141.0259 2.4 + 148.0304 C4H5F5+ 3 148.0306 -1.16 + 158.0413 C7H6F2NO+ 2 158.0412 0.92 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.0229 486198.4 33 + 111.0243 213948.5 14 + 113.0197 480273 32 + 131.0302 243776.1 16 + 140.0307 494688.8 33 + 141.0144 14628860 999 + 141.0262 2523441.2 172 + 148.0304 419440.9 28 + 158.0413 230737.9 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355007.txt b/Eawag/MSBNK-Eawag-EQ00355007.txt new file mode 100644 index 0000000000..4310a1adcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355007.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00355007 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ox-3900000000-23677e03b1f4768de117 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.015 C5H2+ 1 62.0151 -0.94 + 63.0229 C5H3+ 1 63.0229 0.37 + 75.0231 C6H3+ 1 75.0229 1.91 + 93.0135 C6H2F+ 1 93.0135 0.15 + 100.0182 C7H2N+ 1 100.0182 0.71 + 111.0241 C6H4FO+ 2 111.0241 0.04 + 113.0198 C6H3F2+ 1 113.0197 0.28 + 118.0287 C7H4NO+ 2 118.0287 -0.22 + 120.0245 C7H3FN+ 1 120.0244 0.75 + 131.0303 C6H5F2O+ 2 131.0303 0.15 + 140.0306 C7H4F2N+ 1 140.0306 -0.04 + 141.0144 C7H3F2O+ 1 141.0146 -1.69 + 141.0262 C6H3F2N2+ 1 141.0259 2.18 + 148.0306 C4H5F5+ 2 148.0306 0.18 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 62.015 136281.4 26 + 63.0229 4192328.5 802 + 75.0231 84693.4 16 + 93.0135 442400.6 84 + 100.0182 558492.6 106 + 111.0241 369126.3 70 + 113.0198 1513367 289 + 118.0287 66698.9 12 + 120.0245 180172 34 + 131.0303 499107.1 95 + 140.0306 98827.9 18 + 141.0144 3608857.8 691 + 141.0262 5216920.5 999 + 148.0306 374327.1 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355008.txt b/Eawag/MSBNK-Eawag-EQ00355008.txt new file mode 100644 index 0000000000..36133312cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355008.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00355008 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9400000000-85059c77344eb03e4344 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1.44 + 62.0152 C5H2+ 1 62.0151 1.4 + 63.023 C5H3+ 1 63.0229 0.85 + 74.0152 C6H2+ 1 74.0151 1.08 + 75.0229 C6H3+ 1 75.0229 0.18 + 93.0136 C6H2F+ 1 93.0135 1.3 + 99.0104 C7HN+ 1 99.0104 0.58 + 100.0183 C7H2N+ 1 100.0182 0.94 + 111.024 C6H4FO+ 1 111.0241 -0.72 + 113.0199 C6H3F2+ 1 113.0197 1.22 + 118.0288 C7H4NO+ 2 118.0287 0.75 + 120.0246 C7H3FN+ 1 120.0244 1.58 + 131.0304 C6H5F2O+ 2 131.0303 0.96 + 141.0144 C7H3F2O+ 1 141.0146 -1.91 + 141.0262 C6H3F2N2+ 1 141.0259 2.08 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0136 169043.1 22 + 62.0152 505295.3 67 + 63.023 7431468.5 999 + 74.0152 426905.3 57 + 75.0229 157144.4 21 + 93.0136 876967.1 117 + 99.0104 245154.4 32 + 100.0183 885230 119 + 111.024 111942.1 15 + 113.0199 891847.1 119 + 118.0288 78809.3 10 + 120.0246 89073.6 11 + 131.0304 220962.1 29 + 141.0144 347311.4 46 + 141.0262 2053827.2 276 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355009.txt b/Eawag/MSBNK-Eawag-EQ00355009.txt new file mode 100644 index 0000000000..62d0211c14 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355009.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00355009 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min +MS$FOCUSED_ION: BASE_PEAK 515.0024 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-68cf265439709cf297bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1.11 + 62.0152 C5H2+ 1 62.0151 1.03 + 63.023 C5H3+ 1 63.0229 0.61 + 74.0152 C6H2+ 1 74.0151 0.88 + 75.023 C6H3+ 1 75.0229 1.51 + 93.0136 C6H2F+ 1 93.0135 0.89 + 99.0104 C7HN+ 1 99.0104 0.81 + 100.0183 C7H2N+ 1 100.0182 0.79 + 113.0197 C6H3F2+ 1 113.0197 -0.33 + 141.0261 C6H3F2N2+ 1 141.0259 1.32 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0136 265369.4 38 + 62.0152 1110043.9 161 + 63.023 6848131 999 + 74.0152 1036419.4 151 + 75.023 154587.5 22 + 93.0136 833628.2 121 + 99.0104 499503.8 72 + 100.0183 552493.7 80 + 113.0197 212414.8 30 + 141.0261 387973.8 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355051.txt b/Eawag/MSBNK-Eawag-EQ00355051.txt new file mode 100644 index 0000000000..c45896c7a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355051.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00355051 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0002900000-216796d326f65bd07477 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.9909 CF3O- 1 84.9907 3.07 + 162.9824 C3F5O2- 4 162.9824 0.12 + 305.014 C15H2F5N2- 7 305.0144 -1.12 + 307.9923 C9H3F7O4- 7 307.9925 -0.51 + 332.9878 C10H4ClF6N2O2- 6 332.9871 2.15 + 470.9996 C17H7ClF7N2O4- 1 470.9988 1.67 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 84.9909 270082.2 12 + 162.9824 609932.4 29 + 305.014 4646859.5 221 + 307.9923 1453032.4 69 + 332.9878 662553.6 31 + 470.9996 21003044 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355052.txt b/Eawag/MSBNK-Eawag-EQ00355052.txt new file mode 100644 index 0000000000..17640742cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355052.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00355052 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053r-5109200000-546ccdbb8280f8f17cab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.9907 CF3O- 1 84.9907 0.46 + 113.0213 C6H3F2- 1 113.0208 3.87 + 162.9824 C3F5O2- 4 162.9824 0.03 + 167.986 C7H3ClNO2- 3 167.9858 1.3 + 305.0137 C14H7ClFN2O3- 7 305.0135 0.8 + 307.9923 C9H3F7O4- 7 307.9925 -0.71 + 332.9881 C10H4ClF6N2O2- 7 332.9871 3.07 + 470.9998 C17H7ClF7N2O4- 1 470.9988 2.05 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 84.9907 3627426.8 999 + 113.0213 299616.4 82 + 162.9824 373502.5 102 + 167.986 307760.5 84 + 305.0137 3073914.5 846 + 307.9923 1404520.8 386 + 332.9881 989115.6 272 + 470.9998 1469063.1 404 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355053.txt b/Eawag/MSBNK-Eawag-EQ00355053.txt new file mode 100644 index 0000000000..3d48e0efa4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355053.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00355053 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9201000000-dbd6fd7084bbd40b385b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.9907 CF3O- 1 84.9907 0.64 + 93.0149 C6H2F- 1 93.0146 3.16 + 113.021 C6H3F2- 1 113.0208 1.37 + 140.9989 C6H4ClNO- 2 140.9987 1.61 + 165.9937 C7H3ClN2O- 3 165.9939 -1.29 + 305.0137 C14H7ClFN2O3- 7 305.0135 0.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 84.9907 6941755.5 999 + 93.0149 140723 20 + 113.021 1196595.4 172 + 140.9989 740180.3 106 + 165.9937 294475.2 42 + 305.0137 1315158 189 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355054.txt b/Eawag/MSBNK-Eawag-EQ00355054.txt new file mode 100644 index 0000000000..6d59ca8685 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355054.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00355054 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9300000000-1e7e62d80450b51d970e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.65 + 84.9907 CF3O- 1 84.9907 0.28 + 93.0147 C6H2F- 1 93.0146 0.7 + 113.0209 C6H3F2- 1 113.0208 0.56 + 140.9987 C6H4ClNO- 4 140.9987 0.42 + 165.994 C7H3ClN2O- 4 165.9939 0.37 + 167.9859 C7H3ClNO2- 4 167.9858 0.66 + 305.0141 C15H2F5N2- 7 305.0144 -0.82 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.9958 185113 21 + 84.9907 8531690 999 + 93.0147 559466.6 65 + 113.0209 1742669 204 + 140.9987 1241526.8 145 + 165.994 705364.4 82 + 167.9859 232774.8 27 + 305.0141 154501.9 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355055.txt b/Eawag/MSBNK-Eawag-EQ00355055.txt new file mode 100644 index 0000000000..c8cfe224bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355055.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00355055 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9100000000-657b708cf547ae0e7c46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.98 + 84.9907 CF3O- 1 84.9907 0.37 + 93.0146 C6H2F- 1 93.0146 0.2 + 113.021 C6H3F2- 1 113.0208 1.23 + 140.9988 C6H4ClNO- 3 140.9987 0.85 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.9958 411683.3 54 + 84.9907 7521066 999 + 93.0146 1390824 184 + 113.021 1430140.9 189 + 140.9988 585160.5 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355056.txt b/Eawag/MSBNK-Eawag-EQ00355056.txt new file mode 100644 index 0000000000..4a79434a5f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355056.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00355056 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9100000000-084c587b272eb2943edb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.09 + 73.0084 C6H- 1 73.0084 0.34 + 84.9907 CF3O- 1 84.9907 0.28 + 93.0147 C6H2F- 1 93.0146 0.78 + 113.021 C6H3F2- 1 113.0208 1.17 + 165.9942 C7H3ClN2O- 3 165.9939 1.65 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.9958 464538 80 + 73.0084 194366.6 33 + 84.9907 5754182 999 + 93.0147 2357778.2 409 + 113.021 846095.1 146 + 165.9942 210419.5 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355057.txt b/Eawag/MSBNK-Eawag-EQ00355057.txt new file mode 100644 index 0000000000..28730b326f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355057.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00355057 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.204 min +MS$FOCUSED_ION: BASE_PEAK 491.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001l-9000000000-0c5df640c2e91bc604a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.87 + 73.0084 C6H- 1 73.0084 0.75 + 84.9907 CF3O- 1 84.9907 0.19 + 93.0147 C6H2F- 1 93.0146 0.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.9958 713162.1 226 + 73.0084 1071774.1 339 + 84.9907 3149551.8 999 + 93.0147 3093226.2 981 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355058.txt b/Eawag/MSBNK-Eawag-EQ00355058.txt new file mode 100644 index 0000000000..b4d2e49a0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355058.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00355058 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-520 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.510 min +MS$FOCUSED_ION: BASE_PEAK 491.0049 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 69208449.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-968bcd129fb5ea8c8c88 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 -0.08 + 73.0084 C6H- 1 73.0084 0.14 + 84.9907 CF3O- 1 84.9907 0.25 + 93.0146 C6H2F- 1 93.0146 -0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.9958 108524.9 61 + 73.0084 1760621.5 999 + 84.9907 277801.2 157 + 93.0146 779766.8 442 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355059.txt b/Eawag/MSBNK-Eawag-EQ00355059.txt new file mode 100644 index 0000000000..36c64a6993 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355059.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00355059 +RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3550 +CH$NAME: Novaluron +CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H9ClF8N2O4 +CH$EXACT_MASS: 492.0123102 +CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F +CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) +CH$LINK: CAS 116714-46-6 +CH$LINK: CHEBI 39385 +CH$LINK: KEGG C18875 +CH$LINK: PUBCHEM CID:93541 +CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84442 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-520 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.510 min +MS$FOCUSED_ION: BASE_PEAK 491.0049 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.005 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 69208449.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-f06813e519c92750f0bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0006 C6- 1 72.0005 0.76 + 73.0084 C6H- 1 73.0084 -0.07 + 84.9907 CF3O- 1 84.9907 0.52 + 93.0147 C6H2F- 1 93.0146 1.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0006 250813.3 165 + 73.0084 1518342.9 999 + 84.9907 42919.6 28 + 93.0147 193415.1 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355201.txt b/Eawag/MSBNK-Eawag-EQ00355201.txt new file mode 100644 index 0000000000..baac80c1ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00355201 +RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3552 +CH$NAME: Pyraflufen-ethyl +CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13Cl2F3N2O4 +CH$EXACT_MASS: 412.0204469 +CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl +CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 +CH$LINK: CAS 129630-19-9 +CH$LINK: CHEBI 81828 +CH$LINK: KEGG C18554 +CH$LINK: PUBCHEM CID:182951 +CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 159109 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.460 min +MS$FOCUSED_ION: BASE_PEAK 413.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0000900000-f240ae400623aa951404 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 338.991 C12H8Cl2F3N2O2+ 3 338.9909 0.02 + 413.0275 C15H14Cl2F3N2O4+ 1 413.0277 -0.58 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 338.991 970749.1 44 + 413.0275 21563734 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355202.txt b/Eawag/MSBNK-Eawag-EQ00355202.txt new file mode 100644 index 0000000000..4a38812de1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355202.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00355202 +RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3552 +CH$NAME: Pyraflufen-ethyl +CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13Cl2F3N2O4 +CH$EXACT_MASS: 412.0204469 +CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl +CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 +CH$LINK: CAS 129630-19-9 +CH$LINK: CHEBI 81828 +CH$LINK: KEGG C18554 +CH$LINK: PUBCHEM CID:182951 +CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 159109 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.460 min +MS$FOCUSED_ION: BASE_PEAK 413.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0009100000-5ba7bd9da510c9b39ee3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 260.9987 C10H8Cl2FN2O+ 5 260.9992 -2.15 + 288.9941 C11H8Cl2FN2O2+ 5 288.9941 -0.27 + 303.0141 C12H7ClF3N2O2+ 4 303.0143 -0.6 + 304.0219 C12H8ClF3N2O2+ 4 304.0221 -0.62 + 310.9959 C11H8Cl2F3N2O+ 3 310.996 -0.26 + 335 C12H10Cl2FN2O4+ 2 334.9996 1.01 + 338.9909 C12H8Cl2F3N2O2+ 3 338.9909 -0.25 + 384.9958 C13H10Cl2F3N2O4+ 1 384.9964 -1.62 + 413.0278 C15H14Cl2F3N2O4+ 1 413.0277 0.23 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 260.9987 325862.5 28 + 288.9941 635271.7 55 + 303.0141 509029.2 44 + 304.0219 829449.7 71 + 310.9959 324291.6 28 + 335 321049.6 27 + 338.9909 11521113 999 + 384.9958 2351478.5 203 + 413.0278 2033038.2 176 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355203.txt b/Eawag/MSBNK-Eawag-EQ00355203.txt new file mode 100644 index 0000000000..220d3963a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355203.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00355203 +RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3552 +CH$NAME: Pyraflufen-ethyl +CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13Cl2F3N2O4 +CH$EXACT_MASS: 412.0204469 +CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl +CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 +CH$LINK: CAS 129630-19-9 +CH$LINK: CHEBI 81828 +CH$LINK: KEGG C18554 +CH$LINK: PUBCHEM CID:182951 +CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 159109 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.460 min +MS$FOCUSED_ION: BASE_PEAK 413.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gw0-0096000000-3b77cd3e4f0d2a74ea04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.9621 C8H3Cl2FN+ 3 201.9621 -0.16 + 223.9906 C13HFO3+ 6 223.9904 0.65 + 225.0225 C10H7ClFN2O+ 6 225.0225 -0.36 + 253.0174 C11H7ClFN2O2+ 6 253.0175 -0.22 + 254.0249 C11H8ClFN2O2+ 5 254.0253 -1.44 + 260.9991 C10H8Cl2FN2O+ 5 260.9992 -0.63 + 268.9876 C11H5ClFNO4+ 3 268.9886 -3.56 + 275.9863 C10H7Cl2FN2O2+ 5 275.9863 -0.12 + 288.9941 C11H8Cl2FN2O2+ 5 288.9941 -0.27 + 303.0141 C12H7ClF3N2O2+ 4 303.0143 -0.71 + 304.022 C12H8ClF3N2O2+ 4 304.0221 -0.32 + 310.9961 C11H8Cl2F3N2O+ 3 310.996 0.13 + 325.9829 C11H7Cl2F3N2O2+ 3 325.9831 -0.68 + 334.9995 C12H10Cl2FN2O4+ 2 334.9996 -0.26 + 338.9912 C12H8Cl2F3N2O2+ 3 338.9909 0.65 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 201.9621 139953.2 39 + 223.9906 185036.6 51 + 225.0225 210884.7 58 + 253.0174 2217398.2 618 + 254.0249 506725.8 141 + 260.9991 2331117.2 650 + 268.9876 228629 63 + 275.9863 345664.7 96 + 288.9941 3579128 999 + 303.0141 946311.6 264 + 304.022 2035110.1 568 + 310.9961 596203.9 166 + 325.9829 366053.3 102 + 334.9995 999540.2 278 + 338.9912 2237020.2 624 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355204.txt b/Eawag/MSBNK-Eawag-EQ00355204.txt new file mode 100644 index 0000000000..ce14b86829 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355204.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00355204 +RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3552 +CH$NAME: Pyraflufen-ethyl +CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13Cl2F3N2O4 +CH$EXACT_MASS: 412.0204469 +CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl +CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 +CH$LINK: CAS 129630-19-9 +CH$LINK: CHEBI 81828 +CH$LINK: KEGG C18554 +CH$LINK: PUBCHEM CID:182951 +CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 159109 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.460 min +MS$FOCUSED_ION: BASE_PEAK 413.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0w4i-0090000000-bfdc0a600c8623812231 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 156.0009 C7H4ClFN+ 2 156.0011 -0.86 + 169.0089 C8H5ClFN+ 3 169.0089 -0.26 + 177.0215 C9H6ClN2+ 3 177.0214 0.54 + 190.0535 C10H7FN2O+ 3 190.0537 -0.9 + 195.9961 C9H4ClFNO+ 4 195.996 0.43 + 197.0037 C9H5ClFNO+ 5 197.0038 -0.78 + 197.0276 C9H7ClFN2+ 4 197.0276 -0.34 + 201.9613 C8H3Cl2FN+ 3 201.9621 -3.86 + 218.0488 C11H7FN2O2+ 4 218.0486 1.07 + 219.0567 C11H8FN2O2+ 3 219.0564 1.1 + 223.9905 C13HFO3+ 6 223.9904 0.51 + 225.0223 C10H7ClFN2O+ 6 225.0225 -0.97 + 226.0302 C10H8ClFN2O+ 6 226.0304 -0.79 + 240.9924 C13H4ClNO2+ 3 240.9925 -0.47 + 241.0187 C7H8ClF2N2O3+ 5 241.0186 0.34 + 247.9912 C9H7Cl2FN2O+ 6 247.9914 -0.85 + 253.0173 C11H7ClFN2O2+ 5 253.0175 -0.7 + 254.025 C11H8ClFN2O2+ 5 254.0253 -1.08 + 260.999 C10H8Cl2FN2O+ 5 260.9992 -0.99 + 268.9877 C11H5ClFNO4+ 3 268.9886 -3.22 + 275.9863 C10H7Cl2FN2O2+ 5 275.9863 0 + 288.994 C11H8Cl2FN2O2+ 5 288.9941 -0.48 + 304.022 C12H8ClF3N2O2+ 4 304.0221 -0.22 + 325.9841 C11H7Cl2F3N2O2+ 3 325.9831 3.16 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 156.0009 69238.9 22 + 169.0089 73331.1 23 + 177.0215 181617.7 59 + 190.0535 438733.9 142 + 195.9961 90304.7 29 + 197.0037 128584.5 41 + 197.0276 420731.8 137 + 201.9613 207418.1 67 + 218.0488 62448.2 20 + 219.0567 67415.1 21 + 223.9905 636380.3 207 + 225.0223 603155.4 196 + 226.0302 596590.3 194 + 240.9924 88567.8 28 + 241.0187 49680.6 16 + 247.9912 231648.1 75 + 253.0173 3065039.8 999 + 254.025 1486059.9 484 + 260.999 2592034.5 844 + 268.9877 229038.8 74 + 275.9863 1404698.9 457 + 288.994 1618128.6 527 + 304.022 402391.9 131 + 325.9841 99669.8 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355205.txt b/Eawag/MSBNK-Eawag-EQ00355205.txt new file mode 100644 index 0000000000..4e74f38f86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355205.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ00355205 +RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3552 +CH$NAME: Pyraflufen-ethyl +CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13Cl2F3N2O4 +CH$EXACT_MASS: 412.0204469 +CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl +CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 +CH$LINK: CAS 129630-19-9 +CH$LINK: CHEBI 81828 +CH$LINK: KEGG C18554 +CH$LINK: PUBCHEM CID:182951 +CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 159109 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.460 min +MS$FOCUSED_ION: BASE_PEAK 413.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0h01-0590000000-5bcb946a8fcd0e34c326 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0289 C2H4NO+ 1 58.0287 2.02 + 62.9632 CClO+ 1 62.9632 0.49 + 78.0107 C2H5ClN+ 1 78.0105 2.14 + 134.0407 C8H5FN+ 2 134.0401 4.7 + 135.0482 C8H6FN+ 1 135.0479 2.11 + 140.9903 C7H3ClF+ 2 140.9902 0.94 + 148.0194 C8H3FNO+ 2 148.0193 0.48 + 156.0009 C7H4ClFN+ 2 156.0011 -1.35 + 161.0516 C6H7F2N2O+ 2 161.0521 -3.26 + 168.0008 C11HFO+ 2 168.0006 1.34 + 169.0085 C8H5ClFN+ 2 169.0089 -2.7 + 171.9719 C7H4Cl2N+ 4 171.9715 1.86 + 176.9672 C7H4Cl2F+ 3 176.9669 1.79 + 177.0212 C9H6ClN2+ 3 177.0214 -0.92 + 183.9962 C8H4ClFNO+ 4 183.996 1.13 + 190.0534 C10H7FN2O+ 4 190.0537 -1.3 + 195.0115 C12H2FNO+ 3 195.0115 -0.11 + 197.004 C9H5ClFNO+ 5 197.0038 0.92 + 197.0278 C9H7ClFN2+ 3 197.0276 0.66 + 201.9618 C8H3Cl2FN+ 3 201.9621 -1.52 + 203.9778 C8H5Cl2FN+ 3 203.9778 0.14 + 213.0223 C9H7ClFN2O+ 6 213.0225 -1.18 + 219.0562 C11H8FN2O2+ 3 219.0564 -1.27 + 225.0224 C10H7ClFN2O+ 6 225.0225 -0.76 + 226.0304 C10H8ClFN2O+ 6 226.0304 0.15 + 247.9913 C9H7Cl2FN2O+ 6 247.9914 -0.48 + 253.0173 C11H7ClFN2O2+ 5 253.0175 -0.7 + 254.0249 C11H8ClFN2O2+ 5 254.0253 -1.56 + 260.9987 C10H8Cl2FN2O+ 5 260.9992 -2.15 + 275.9861 C10H7Cl2FN2O2+ 5 275.9863 -0.67 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 58.0289 77014.5 56 + 62.9632 65021.3 48 + 78.0107 46417 34 + 134.0407 39612 29 + 135.0482 72662 53 + 140.9903 73551.4 54 + 148.0194 113444.2 83 + 156.0009 263498.4 194 + 161.0516 282774.8 209 + 168.0008 391872.3 289 + 169.0085 297503.4 219 + 171.9719 59583.3 44 + 176.9672 149768.9 110 + 177.0212 352319.4 260 + 183.9962 170942.6 126 + 190.0534 803207.5 593 + 195.0115 27746 20 + 197.004 329241.2 243 + 197.0278 603597.9 446 + 201.9618 192782 142 + 203.9778 99297.2 73 + 213.0223 1015087.4 750 + 219.0562 116705.3 86 + 225.0224 446885.6 330 + 226.0304 725141.8 536 + 247.9913 552616.4 408 + 253.0173 1351237.8 999 + 254.0249 501386.6 370 + 260.9987 651073 481 + 275.9861 749647.5 554 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355206.txt b/Eawag/MSBNK-Eawag-EQ00355206.txt new file mode 100644 index 0000000000..f7083ecc2f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355206.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ00355206 +RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3552 +CH$NAME: Pyraflufen-ethyl +CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13Cl2F3N2O4 +CH$EXACT_MASS: 412.0204469 +CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl +CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 +CH$LINK: CAS 129630-19-9 +CH$LINK: CHEBI 81828 +CH$LINK: KEGG C18554 +CH$LINK: PUBCHEM CID:182951 +CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 159109 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.460 min +MS$FOCUSED_ION: BASE_PEAK 413.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0960000000-221c71bc4bf25854dcb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0289 C2H4NO+ 1 58.0287 2.42 + 78.0105 C2H5ClN+ 1 78.0105 0.29 + 107.0293 C7H4F+ 1 107.0292 1.21 + 132.0244 C8H3FN+ 1 132.0244 -0.15 + 133.0444 C9H6F+ 2 133.0448 -3.12 + 134.0403 C8H5FN+ 1 134.0401 1.52 + 135.0477 C8H6FN+ 1 135.0479 -1.62 + 140.9902 C7H3ClF+ 2 140.9902 0.4 + 142.0528 C9H6N2+ 1 142.0525 1.68 + 143.0609 C9H7N2+ 2 143.0604 3.84 + 147.0355 C8H4FN2+ 2 147.0353 1.44 + 148.0188 C8H3FNO+ 2 148.0193 -3.34 + 150.0108 C8H5ClN+ 3 150.0105 1.7 + 156.0009 C7H4ClFN+ 2 156.0011 -1.25 + 161.0516 C6H7F2N2O+ 2 161.0521 -2.88 + 162.0348 C9H5FNO+ 2 162.035 -1.01 + 162.0591 C9H7FN2+ 1 162.0588 1.96 + 169.0086 C8H5ClFN+ 2 169.0089 -1.79 + 171.0552 C10H7N2O+ 1 171.0553 -0.65 + 176.9667 C7H4Cl2F+ 3 176.9669 -0.97 + 183.9959 C8H4ClFNO+ 4 183.996 -0.45 + 190.0535 C10H7FN2O+ 4 190.0537 -1.22 + 195.0116 C12H2FNO+ 3 195.0115 0.44 + 197.0039 C9H5ClFNO+ 4 197.0038 0.15 + 197.0277 C9H7ClFN2+ 3 197.0276 0.58 + 201.9624 C8H3Cl2FN+ 4 201.9621 1.43 + 213.0224 C9H7ClFN2O+ 6 213.0225 -0.75 + 218.0488 C11H7FN2O2+ 4 218.0486 1.07 + 225.0226 C10H7ClFN2O+ 5 225.0225 0.05 + 253.0175 C11H7ClFN2O2+ 6 253.0175 -0.03 + 275.9862 C10H7Cl2FN2O2+ 5 275.9863 -0.34 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 58.0289 97911.6 47 + 78.0105 51830.4 25 + 107.0293 38163.4 18 + 132.0244 38565.5 18 + 133.0444 125651.5 61 + 134.0403 140018 68 + 135.0477 139024.9 67 + 140.9902 208847.3 101 + 142.0528 111096.6 54 + 143.0609 26661.8 12 + 147.0355 134676.1 65 + 148.0188 138064 67 + 150.0108 89312.5 43 + 156.0009 312335.7 152 + 161.0516 283086.2 137 + 162.0348 63062.9 30 + 162.0591 211510.7 102 + 169.0086 538010.8 261 + 171.0552 47262.4 23 + 176.9667 117955.5 57 + 183.9959 194025.2 94 + 190.0535 471529 229 + 195.0116 62661.9 30 + 197.0039 274442.9 133 + 197.0277 322116.9 156 + 201.9624 191791.4 93 + 213.0224 2051822.9 999 + 218.0488 32870.2 16 + 225.0226 255691.1 124 + 253.0175 372592.4 181 + 275.9862 122702.8 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355401.txt b/Eawag/MSBNK-Eawag-EQ00355401.txt new file mode 100644 index 0000000000..2af20bc708 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355401.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00355401 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0300900000-1367a36a83abed54cf5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.077 C5H9N4O+ 2 141.0771 -0.83 + 167.0562 C6H7N4O2+ 3 167.0564 -1.05 + 402.0632 C14H17ClN5O5S+ 1 402.0633 -0.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.077 9830442 115 + 167.0562 22031292 259 + 402.0632 84768624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355402.txt b/Eawag/MSBNK-Eawag-EQ00355402.txt new file mode 100644 index 0000000000..dbe71eaa0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355402.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00355402 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-0900000000-18bdf089ac2a63ef9ffd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9995 C2H4Cl+ 1 62.9996 -1.77 + 121.0283 C7H5O2+ 2 121.0284 -0.78 + 137.0054 C7H5OS+ 1 137.0056 -1.54 + 141.0003 C6H5O2S+ 3 141.0005 -1.29 + 141.0769 C5H9N4O+ 3 141.0771 -1.37 + 165.0001 C8H5O2S+ 2 165.0005 -2.3 + 166.0726 C6H8N5O+ 2 166.0723 1.82 + 167.0561 C6H7N4O2+ 3 167.0564 -1.32 + 183.0106 C8H7O3S+ 4 183.011 -2.55 + 218.9875 C8H8ClO3S+ 3 218.9877 -1.05 + 236.998 C8H10ClO4S+ 4 236.9983 -1.14 + 402.0635 C14H17ClN5O5S+ 1 402.0633 0.49 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 62.9995 465163 11 + 121.0283 5613310.5 134 + 137.0054 3621993.5 86 + 141.0003 6372503.5 152 + 141.0769 29224190 700 + 165.0001 1951730.2 46 + 166.0726 460735.9 11 + 167.0561 41675508 999 + 183.0106 1487274 35 + 218.9875 4187428.8 100 + 236.998 3784350 90 + 402.0635 1378476.4 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355403.txt b/Eawag/MSBNK-Eawag-EQ00355403.txt new file mode 100644 index 0000000000..d1066fe173 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355403.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00355403 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-1900000000-feed1c782c1b7da7a6a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.4 + 57.0447 C2H5N2+ 1 57.0447 -0.9 + 62.9996 C2H4Cl+ 1 62.9996 -0.62 + 83.024 C3H3N2O+ 1 83.024 0.03 + 91.0542 C7H7+ 1 91.0542 -0.76 + 100.0504 C3H6N3O+ 1 100.0505 -1.18 + 113.0056 C5H5OS+ 2 113.0056 0.71 + 119.0493 C8H7O+ 2 119.0491 1.41 + 121.0283 C7H5O2+ 1 121.0284 -1.09 + 125.0052 C6H5OS+ 1 125.0056 -2.53 + 137.0054 C7H5OS+ 2 137.0056 -1.1 + 141.0003 C6H5O2S+ 3 141.0005 -1.07 + 141.0769 C5H9N4O+ 3 141.0771 -1.37 + 165.0003 C8H5O2S+ 3 165.0005 -1.19 + 166.0083 C8H6O2S+ 2 166.0083 0.13 + 166.072 C6H8N5O+ 2 166.0723 -2.31 + 167.0561 C6H7N4O2+ 3 167.0564 -1.32 + 183.0108 C8H7O3S+ 4 183.011 -1.14 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0495 2410521.2 102 + 57.0447 622298.2 26 + 62.9996 2791274.8 119 + 83.024 689966.8 29 + 91.0542 2105549 89 + 100.0504 343876.7 14 + 113.0056 2038227.5 86 + 119.0493 299449 12 + 121.0283 6907264.5 294 + 125.0052 307952.9 13 + 137.0054 6799482 290 + 141.0003 6330127.5 270 + 141.0769 22058418 940 + 165.0003 1690416.9 72 + 166.0083 295125.5 12 + 166.072 441796.4 18 + 167.0561 23420038 999 + 183.0108 1466203 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355404.txt b/Eawag/MSBNK-Eawag-EQ00355404.txt new file mode 100644 index 0000000000..1128fc5984 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355404.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ00355404 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-4900000000-6b8781d5151169490e30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.15 + 57.0447 C2H5N2+ 1 57.0447 -1.3 + 58.0287 C2H4NO+ 1 58.0287 -0.87 + 62.9995 C2H4Cl+ 1 62.9996 -1.34 + 65.0384 C5H5+ 1 65.0386 -2.07 + 69.0083 C2HN2O+ 1 69.0083 -0.97 + 77.0384 C6H5+ 1 77.0386 -2.44 + 83.0239 C3H3N2O+ 1 83.024 -0.8 + 85.0394 C3H5N2O+ 1 85.0396 -2.79 + 91.0541 C7H7+ 1 91.0542 -1.51 + 95.0492 C6H7O+ 2 95.0491 0.81 + 97.0106 C5H5S+ 1 97.0106 -0.04 + 100.0504 C3H6N3O+ 1 100.0505 -1.26 + 109.0106 C6H5S+ 1 109.0106 -0.23 + 113.0054 C5H5OS+ 1 113.0056 -1.45 + 119.0492 C8H7O+ 2 119.0491 0.51 + 119.0603 C7H7N2+ 1 119.0604 -0.86 + 120.0569 C8H8O+ 2 120.057 -0.33 + 121.0282 C7H5O2+ 1 121.0284 -1.72 + 125.0055 C6H5OS+ 2 125.0056 -0.57 + 125.0152 C7H6Cl+ 1 125.0153 -0.29 + 129.0102 C6H6ClO+ 2 129.0102 0.49 + 137.0053 C7H5OS+ 1 137.0056 -1.88 + 139.0058 C6H4ClN2+ 4 139.0058 0.66 + 141.0002 C6H5O2S+ 2 141.0005 -1.83 + 141.0769 C5H9N4O+ 2 141.0771 -1.59 + 167.0561 C6H7N4O2+ 3 167.0564 -1.5 + 183.0116 C8H7O3S+ 2 183.011 2.87 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0494 8339674.5 605 + 57.0447 2321365.8 168 + 58.0287 2146924.5 155 + 62.9995 5060811 367 + 65.0384 1012645.2 73 + 69.0083 1393552.1 101 + 77.0384 608397.6 44 + 83.0239 2502645 181 + 85.0394 604792.1 43 + 91.0541 5738255.5 416 + 95.0492 260852.2 18 + 97.0106 349020.9 25 + 100.0504 834927.1 60 + 109.0106 563572.7 40 + 113.0054 4722307 342 + 119.0492 519115.7 37 + 119.0603 268445.6 19 + 120.0569 784586.1 56 + 121.0282 5591225 405 + 125.0055 474113.1 34 + 125.0152 275687.8 20 + 129.0102 193602 14 + 137.0053 9457651 686 + 139.0058 268332.7 19 + 141.0002 3095245 224 + 141.0769 13764913 999 + 167.0561 13699292 994 + 183.0116 447302.8 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355405.txt b/Eawag/MSBNK-Eawag-EQ00355405.txt new file mode 100644 index 0000000000..31189cb826 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355405.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00355405 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0btc-9600000000-84e5f7976eaaa094a00d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.81 + 57.0447 C2H5N2+ 1 57.0447 -0.7 + 58.0287 C2H4NO+ 1 58.0287 -0.6 + 62.9995 C2H4Cl+ 1 62.9996 -1.64 + 65.0385 C5H5+ 1 65.0386 -1.48 + 69.0082 C2HN2O+ 1 69.0083 -1.64 + 77.0385 C6H5+ 1 77.0386 -0.95 + 81.0335 C5H5O+ 1 81.0335 -0.39 + 83.0239 C3H3N2O+ 1 83.024 -0.8 + 85.0395 C3H5N2O+ 1 85.0396 -1.35 + 91.0541 C7H7+ 1 91.0542 -1.17 + 95.0489 C6H7O+ 1 95.0491 -2.32 + 100.0504 C3H6N3O+ 1 100.0505 -1.64 + 102.0464 C8H6+ 1 102.0464 0.34 + 109.0104 C6H5S+ 1 109.0106 -2.47 + 113.0054 C5H5OS+ 1 113.0056 -1.66 + 120.0569 C8H8O+ 2 120.057 -0.14 + 121.0283 C7H5O2+ 1 121.0284 -1.22 + 137.0054 C7H5OS+ 2 137.0056 -1.43 + 141.0769 C5H9N4O+ 3 141.0771 -1.26 + 167.056 C6H7N4O2+ 3 167.0564 -2.05 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0494 7354526.5 999 + 57.0447 3122588.2 424 + 58.0287 3639576.2 494 + 62.9995 4214544 572 + 65.0385 2826610.2 383 + 69.0082 2155519.5 292 + 77.0385 906212.5 123 + 81.0335 157606.8 21 + 83.0239 2505730.5 340 + 85.0395 633339 86 + 91.0541 6765745.5 919 + 95.0489 639522 86 + 100.0504 796155.4 108 + 102.0464 260946.2 35 + 109.0104 1181890 160 + 113.0054 3690400.8 501 + 120.0569 660022.2 89 + 121.0283 3276620.8 445 + 137.0054 5968052.5 810 + 141.0769 4492105.5 610 + 167.056 3286100.2 446 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355406.txt b/Eawag/MSBNK-Eawag-EQ00355406.txt new file mode 100644 index 0000000000..660869b5eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355406.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00355406 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0cdl-9300000000-01f5a1cc1ff9fb96f6dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.15 + 58.0287 C2H4NO+ 1 58.0287 -1.2 + 62.9995 C2H4Cl+ 1 62.9996 -1.1 + 65.0385 C5H5+ 1 65.0386 -1.6 + 69.0083 C2HN2O+ 1 69.0083 -1.19 + 75.0229 C6H3+ 1 75.0229 -0.53 + 77.0384 C6H5+ 1 77.0386 -2.24 + 81.0335 C5H5O+ 1 81.0335 0.08 + 83.0239 C3H3N2O+ 1 83.024 -1.44 + 85.0107 C4H5S+ 1 85.0106 0.35 + 91.0541 C7H7+ 1 91.0542 -1.51 + 95.0491 C6H7O+ 1 95.0491 -0.8 + 98.9996 C5H4Cl+ 1 98.9996 -0.46 + 100.0506 C3H6N3O+ 2 100.0505 0.87 + 109.0106 C6H5S+ 1 109.0106 -0.02 + 109.0285 C6H5O2+ 2 109.0284 1.2 + 113.0053 C5H5OS+ 1 113.0056 -2.6 + 119.0493 C8H7O+ 2 119.0491 1.09 + 120.0567 C8H8O+ 2 120.057 -2.36 + 121.0282 C7H5O2+ 1 121.0284 -1.97 + 137.0054 C7H5OS+ 1 137.0056 -1.54 + 139.0057 C6H4ClN2+ 3 139.0058 -0.66 + 141.0768 C5H9N4O+ 2 141.0771 -1.91 + 167.0561 C6H7N4O2+ 3 167.0564 -1.23 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0494 6583779.5 942 + 58.0287 4749237.5 679 + 62.9995 4442865.5 635 + 65.0385 5265676.5 753 + 69.0083 3289054 470 + 75.0229 482531.5 69 + 77.0384 1116953.2 159 + 81.0335 409244.1 58 + 83.0239 2407939 344 + 85.0107 196852.2 28 + 91.0541 6980681.5 999 + 95.0491 708625.7 101 + 98.9996 399465.5 57 + 100.0506 385581.8 55 + 109.0106 1360364.6 194 + 109.0285 328077.1 46 + 113.0053 1845155 264 + 119.0493 289846.3 41 + 120.0567 583465.1 83 + 121.0282 2517460.8 360 + 137.0054 4101828.5 587 + 139.0057 590565.9 84 + 141.0768 1368814.4 195 + 167.0561 691555.8 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355407.txt b/Eawag/MSBNK-Eawag-EQ00355407.txt new file mode 100644 index 0000000000..2875894d61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355407.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00355407 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-9000000000-5ff248d3efc64d0b7ca2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.05 + 56.0494 C3H6N+ 1 56.0495 -0.95 + 57.0446 C2H5N2+ 1 57.0447 -1.44 + 58.0287 C2H4NO+ 1 58.0287 -1.46 + 62.9995 C2H4Cl+ 1 62.9996 -1.64 + 63.0229 C5H3+ 1 63.0229 0.25 + 65.0385 C5H5+ 1 65.0386 -1.6 + 68.0243 C2H2N3+ 1 68.0243 -0.99 + 69.0082 C2HN2O+ 1 69.0083 -1.3 + 75.0228 C6H3+ 1 75.0229 -1.65 + 77.0385 C6H5+ 1 77.0386 -0.95 + 81.0332 C5H5O+ 1 81.0335 -3.22 + 83.0238 C3H3N2O+ 1 83.024 -2.36 + 91.0541 C7H7+ 1 91.0542 -1.93 + 102.0462 C8H6+ 2 102.0464 -1.6 + 105.0447 C6H5N2+ 1 105.0447 0.11 + 109.0103 C6H5S+ 1 109.0106 -2.82 + 113.0058 C5H5OS+ 2 113.0056 2.06 + 137.0054 C7H5OS+ 2 137.0056 -1.21 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 880028.9 91 + 56.0494 5092399.5 528 + 57.0446 1827727.1 189 + 58.0287 4747874 492 + 62.9995 3179837.8 329 + 63.0229 338540.5 35 + 65.0385 9633278 999 + 68.0243 495052.6 51 + 69.0082 4356879.5 451 + 75.0228 1926849.4 199 + 77.0385 1093688.8 113 + 81.0332 607673.4 63 + 83.0238 1097565.9 113 + 91.0541 4451094 461 + 102.0462 361687.3 37 + 105.0447 331046.6 34 + 109.0103 1208952.4 125 + 113.0058 375318.7 38 + 137.0054 1753871 181 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355408.txt b/Eawag/MSBNK-Eawag-EQ00355408.txt new file mode 100644 index 0000000000..dd2b57f294 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355408.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00355408 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.566 min +MS$FOCUSED_ION: BASE_PEAK 402.063 +MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-9000000000-215e030362315bf5c929 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.78 + 51.0229 C4H3+ 1 51.0229 -0.9 + 53.0387 C4H5+ 1 53.0386 2.32 + 56.0494 C3H6N+ 1 56.0495 -1.29 + 57.0446 C2H5N2+ 1 57.0447 -1.9 + 58.0286 C2H4NO+ 1 58.0287 -1.66 + 62.9995 C2H4Cl+ 1 62.9996 -2.07 + 63.0229 C5H3+ 1 63.0229 -1.15 + 65.0385 C5H5+ 1 65.0386 -1.48 + 68.0241 C2H2N3+ 1 68.0243 -2.56 + 69.0082 C2HN2O+ 1 69.0083 -1.41 + 75.0228 C6H3+ 1 75.0229 -1.04 + 77.0386 C6H5+ 1 77.0386 -0.06 + 83.024 C3H3N2O+ 1 83.024 -0.34 + 91.0541 C7H7+ 1 91.0542 -1.51 + 109.0107 C6H5S+ 1 109.0106 0.54 + 137.0055 C7H5OS+ 2 137.0056 -0.09 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 50.0151 508703.3 61 + 51.0229 1666135.6 203 + 53.0387 223024.9 27 + 56.0494 3009272.2 366 + 57.0446 888115.8 108 + 58.0286 2560615 312 + 62.9995 2107731 256 + 63.0229 871454.1 106 + 65.0385 8197729.5 999 + 68.0241 776827.5 94 + 69.0082 4511572.5 549 + 75.0228 2521459.5 307 + 77.0386 860299.6 104 + 83.024 461590.5 56 + 91.0541 2235278.2 272 + 109.0107 539639.6 65 + 137.0055 483976.2 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355451.txt b/Eawag/MSBNK-Eawag-EQ00355451.txt new file mode 100644 index 0000000000..f288701897 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355451.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00355451 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-860316def7238f706c57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0626 C5H7N4O- 2 139.0625 0.69 + 198.0232 C8H8NO3S- 4 198.023 0.62 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 139.0626 53469752 999 + 198.0232 8067432.5 150 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355452.txt b/Eawag/MSBNK-Eawag-EQ00355452.txt new file mode 100644 index 0000000000..b79bcb5e1f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355452.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00355452 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-0c73095228aecc053717 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0626 C5H7N4O- 2 139.0625 0.36 + 198.023 C8H8NO3S- 4 198.023 -0.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 139.0626 68564920 999 + 198.023 2445063 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355453.txt b/Eawag/MSBNK-Eawag-EQ00355453.txt new file mode 100644 index 0000000000..dd7d2e5e7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355453.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00355453 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-020134cca71e3a720e8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0411 C3H4N3- 1 82.0411 0.36 + 107.0365 C4H3N4- 1 107.0363 1.9 + 139.0626 C5H7N4O- 2 139.0625 0.47 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 82.0411 875548.9 12 + 107.0365 843775.7 11 + 139.0626 71316032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355454.txt b/Eawag/MSBNK-Eawag-EQ00355454.txt new file mode 100644 index 0000000000..5460b6dca0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355454.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00355454 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-e3cb13e7ca6f20d4fbc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 0.61 + 66.0097 C2N3- 1 66.0098 -0.62 + 82.041 C3H4N3- 1 82.0411 -0.48 + 107.0364 C4H3N4- 1 107.0363 0.4 + 109.0521 C4H5N4- 1 109.052 0.78 + 124.0391 C4H4N4O- 2 124.0391 0.46 + 139.0626 C5H7N4O- 2 139.0625 0.58 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0302 1255629.6 28 + 66.0097 755700.9 16 + 82.041 2278310.2 51 + 107.0364 4183471.8 93 + 109.0521 691914.9 15 + 124.0391 802185.1 18 + 139.0626 44468740 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355455.txt b/Eawag/MSBNK-Eawag-EQ00355455.txt new file mode 100644 index 0000000000..5880279985 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355455.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00355455 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-2900000000-578f9cf1f959cc17b430 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 0.05 + 65.0145 C3HN2- 1 65.0145 0.32 + 66.0098 C2N3- 1 66.0098 0.08 + 81.0332 C3H3N3- 1 81.0332 -0.96 + 82.0411 C3H4N3- 1 82.0411 0.17 + 98.036 C3H4N3O- 1 98.036 -0.13 + 107.0364 C4H3N4- 1 107.0363 0.33 + 109.0518 C4H5N4- 1 109.052 -1.53 + 124.0392 C4H4N4O- 2 124.0391 1.02 + 125.0467 C4H5N4O- 1 125.0469 -1.32 + 139.0626 C5H7N4O- 2 139.0625 0.58 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0302 1695812.9 81 + 65.0145 1157589.4 55 + 66.0098 2385167.5 114 + 81.0332 408638.8 19 + 82.0411 2607360 125 + 98.036 248869.1 11 + 107.0364 7082266.5 340 + 109.0518 854617.3 41 + 124.0392 1230587 59 + 125.0467 509160.1 24 + 139.0626 20756688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355456.txt b/Eawag/MSBNK-Eawag-EQ00355456.txt new file mode 100644 index 0000000000..b305dd925c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355456.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00355456 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ap0-5900000000-0b7b68c1e8aae1c23963 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 0.68 + 65.0145 C3HN2- 1 65.0145 -0.03 + 66.0098 C2N3- 1 66.0098 -0.15 + 82.0411 C3H4N3- 1 82.0411 0.73 + 107.0363 C4H3N4- 1 107.0363 0.11 + 109.052 C4H5N4- 1 109.052 0.71 + 125.0469 C4H5N4O- 2 125.0469 0.45 + 139.0625 C5H7N4O- 2 139.0625 -0.19 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0302 1596280.6 199 + 65.0145 2857767.2 356 + 66.0098 4252450 531 + 82.0411 1788614.1 223 + 107.0363 7999068.5 999 + 109.052 599404.1 74 + 125.0469 732640.1 91 + 139.0625 7137178 891 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355457.txt b/Eawag/MSBNK-Eawag-EQ00355457.txt new file mode 100644 index 0000000000..442c8b9c8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355457.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00355457 +RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3554 +CH$NAME: Triasulfuron +CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16ClN5O5S +CH$EXACT_MASS: 401.0560673 +CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl +CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) +CH$LINK: CAS 86725-08-8 +CH$LINK: CHEBI 9673 +CH$LINK: KEGG C10961 +CH$LINK: PUBCHEM CID:73282 +CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66025 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.577 min +MS$FOCUSED_ION: BASE_PEAK 400.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9300000000-ccaa47a1c1880142aec4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 -0.22 + 65.0145 C3HN2- 1 65.0145 0.08 + 66.0098 C2N3- 1 66.0098 0.31 + 82.0413 C3H4N3- 1 82.0411 2.68 + 107.0363 C4H3N4- 1 107.0363 -0.24 + 124.0392 C4H4N4O- 2 124.0391 1.51 + 125.0471 C4H5N4O- 2 125.0469 1.43 + 139.0626 C5H7N4O- 2 139.0625 0.8 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0302 571439.1 122 + 65.0145 4293631.5 918 + 66.0098 4671667 999 + 82.0413 617803.4 132 + 107.0363 3288033.5 703 + 124.0392 164883.4 35 + 125.0471 416469.4 89 + 139.0626 474399 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355701.txt b/Eawag/MSBNK-Eawag-EQ00355701.txt new file mode 100644 index 0000000000..f39ecfe95e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355701.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00355701 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-b5ce3367b3b519efcfc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 70.04 222217760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355702.txt b/Eawag/MSBNK-Eawag-EQ00355702.txt new file mode 100644 index 0000000000..f6a609661d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355702.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00355702 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-651dc6b9268d4571e05a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 125.0153 C7H6Cl+ 1 125.0153 0.59 + 191.0625 C12H12Cl+ 1 191.0622 1.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 336518144 999 + 125.0153 8885208 26 + 191.0625 4902269.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355703.txt b/Eawag/MSBNK-Eawag-EQ00355703.txt new file mode 100644 index 0000000000..f77cb76824 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355703.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00355703 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-2af5878936f50e6fe0a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.15 + 70.04 C2H4N3+ 1 70.04 0.27 + 125.0154 C7H6Cl+ 1 125.0153 0.77 + 191.0624 C12H12Cl+ 1 191.0622 0.88 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.0492 4375226 12 + 70.04 347588704 999 + 125.0154 17623768 50 + 191.0624 5948784.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355704.txt b/Eawag/MSBNK-Eawag-EQ00355704.txt new file mode 100644 index 0000000000..e4264c0c2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355704.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00355704 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-ceaf9d9af8a3c89473b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.23 + 70.04 C2H4N3+ 1 70.04 0.05 + 125.0153 C7H6Cl+ 1 125.0153 0.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 59.0491 3522144.2 14 + 70.04 239803024 999 + 125.0153 15591832 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355705.txt b/Eawag/MSBNK-Eawag-EQ00355705.txt new file mode 100644 index 0000000000..d8cd932387 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355705.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00355705 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-527fdd101b6073ca720c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 0.09 + 70.04 C2H4N3+ 1 70.04 -0.27 + 125.0153 C7H6Cl+ 1 125.0153 0.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 59.0491 5616634.5 19 + 70.04 283591296 999 + 125.0153 21742536 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355706.txt b/Eawag/MSBNK-Eawag-EQ00355706.txt new file mode 100644 index 0000000000..9ad9a4955f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355706.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00355706 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-2ba2b23f9ca07cc9675d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.3 + 70.04 C2H4N3+ 1 70.04 -0.05 + 125.0153 C7H6Cl+ 1 125.0153 0.16 + 128.0619 C10H8+ 1 128.0621 -0.84 + 141.0699 C11H9+ 1 141.0699 0.11 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 59.0491 3966711.2 19 + 70.04 207353632 999 + 125.0153 17843200 85 + 128.0619 3081271.5 14 + 141.0699 2972231 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355707.txt b/Eawag/MSBNK-Eawag-EQ00355707.txt new file mode 100644 index 0000000000..f923ee03df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355707.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00355707 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-fcf985906668bf4e2c13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 0.09 + 70.04 C2H4N3+ 1 70.04 -0.16 + 89.0386 C7H5+ 1 89.0386 -0.19 + 90.0464 C7H6+ 1 90.0464 0.1 + 98.9995 C5H4Cl+ 1 98.9996 -0.56 + 115.0542 C9H7+ 1 115.0542 -0.14 + 125.0153 C7H6Cl+ 1 125.0153 0.04 + 128.062 C10H8+ 1 128.0621 -0.36 + 141.0697 C11H9+ 1 141.0699 -1.29 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 59.0491 3275317.2 20 + 70.04 157482736 999 + 89.0386 6963880 44 + 90.0464 1911680.2 12 + 98.9995 3960078.5 25 + 115.0542 2909743.2 18 + 125.0153 9789026 62 + 128.062 3950460 25 + 141.0697 3457279.5 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355708.txt b/Eawag/MSBNK-Eawag-EQ00355708.txt new file mode 100644 index 0000000000..25d05eecaa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355708.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00355708 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-71b18452b3881d3f5f52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -2.04 + 63.0229 C5H3+ 1 63.0229 -0.48 + 65.0386 C5H5+ 1 65.0386 -0.36 + 70.04 C2H4N3+ 1 70.04 -0.27 + 72.984 C3H2Cl+ 1 72.984 0.61 + 89.0385 C7H5+ 1 89.0386 -0.53 + 90.0463 C7H6+ 1 90.0464 -1.09 + 95.0492 C6H7O+ 2 95.0491 0.95 + 98.9995 C5H4Cl+ 1 98.9996 -0.56 + 115.0542 C9H7+ 1 115.0542 -0.14 + 125.0152 C7H6Cl+ 1 125.0153 -0.27 + 128.0621 C10H8+ 1 128.0621 -0.01 + 139.054 C11H7+ 1 139.0542 -1.57 + 141.0698 C11H9+ 1 141.0699 -0.86 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.049 1334028.9 12 + 63.0229 3654195.8 34 + 65.0386 1159374.8 10 + 70.04 107032336 999 + 72.984 2063195.5 19 + 89.0385 8660806 80 + 90.0463 2355718.5 21 + 95.0492 1557241.8 14 + 98.9995 4911087.5 45 + 115.0542 7203699 67 + 125.0152 3187934 29 + 128.0621 3975148 37 + 139.054 1234451.2 11 + 141.0698 1681147.5 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355709.txt b/Eawag/MSBNK-Eawag-EQ00355709.txt new file mode 100644 index 0000000000..459489a528 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355709.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00355709 +RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3557 +CH$NAME: Triticonazole +CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20ClN3O +CH$EXACT_MASS: 317.1294899 +CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 +CH$LINK: CAS 131983-72-7 +CH$LINK: PUBCHEM CID:86233 +CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26461628 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.349 min +MS$FOCUSED_ION: BASE_PEAK 318.1371 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-a9963d08c3d13ff07a08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.05 + 70.04 C2H4N3+ 1 70.04 -0.16 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 89.0386 C7H5+ 1 89.0386 -0.1 + 90.0463 C7H6+ 1 90.0464 -0.83 + 95.0492 C6H7O+ 2 95.0491 0.63 + 98.9995 C5H4Cl+ 1 98.9996 -0.72 + 115.0543 C9H7+ 1 115.0542 0.52 + 125.0151 C7H6Cl+ 1 125.0153 -1.49 + 128.0621 C10H8+ 1 128.0621 0.47 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0229 5996687 109 + 70.04 54725232 999 + 72.984 3792886.2 69 + 89.0386 9264606 169 + 90.0463 1962362.2 35 + 95.0492 1859694.6 33 + 98.9995 2348710.2 42 + 115.0543 6792480.5 123 + 125.0151 676122.3 12 + 128.0621 3013035.2 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355801.txt b/Eawag/MSBNK-Eawag-EQ00355801.txt new file mode 100644 index 0000000000..b94486d8d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355801.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00355801 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0009000000-d85022acb5e25e9a7c6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0573 C6H11ClN+ 2 132.0575 -0.84 + 186.9711 C8H5Cl2O+ 2 186.9712 -0.25 + 203.9978 C8H8Cl2NO+ 2 203.9977 0.13 + 336.0319 C14H17Cl3NO2+ 1 336.0319 -0.1 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 132.0573 1287928.5 24 + 186.9711 3356075.2 64 + 203.9978 1035210.4 19 + 336.0319 51859340 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355802.txt b/Eawag/MSBNK-Eawag-EQ00355802.txt new file mode 100644 index 0000000000..b96b3f90d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355802.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00355802 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0911000000-14ee70bd0b98510a4e22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -0.6 + 132.0573 C6H11ClN+ 2 132.0575 -0.84 + 133.0415 C6H10ClO+ 2 133.0415 0.15 + 186.9711 C8H5Cl2O+ 2 186.9712 -0.5 + 203.0831 C10H16ClO2+ 1 203.0833 -1.3 + 203.9977 C8H8Cl2NO+ 2 203.9977 -0.1 + 336.032 C14H17Cl3NO2+ 1 336.0319 0.08 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0698 509029.6 12 + 132.0573 2896558 70 + 133.0415 1813857.1 44 + 186.9711 40966516 999 + 203.0831 802554.1 19 + 203.9977 4414514 107 + 336.032 6796985 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355803.txt b/Eawag/MSBNK-Eawag-EQ00355803.txt new file mode 100644 index 0000000000..9429bbaf4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355803.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00355803 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-d3b7e457fc6d296393e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.27 + 97.0646 C6H9O+ 1 97.0648 -2.41 + 132.0574 C6H11ClN+ 2 132.0575 -0.73 + 133.0416 C6H10ClO+ 2 133.0415 1.06 + 186.971 C8H5Cl2O+ 2 186.9712 -0.82 + 203.9977 C8H8Cl2NO+ 2 203.9977 -0.1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0699 800041.2 15 + 97.0646 617067.2 11 + 132.0574 835151 16 + 133.0416 857885.1 16 + 186.971 51960480 999 + 203.9977 2826429.2 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355804.txt b/Eawag/MSBNK-Eawag-EQ00355804.txt new file mode 100644 index 0000000000..9f20493891 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355804.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00355804 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-6a0dfebd97c73c2ae042 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.27 + 158.9762 C7H5Cl2+ 1 158.9763 -0.37 + 176.9871 C4H10Cl3N+ 2 176.9873 -1.29 + 186.9704 C8H5Cl2O+ 1 186.9712 -4.33 + 203.0827 C10H16ClO2+ 1 203.0833 -2.88 + 203.9982 C8H8Cl2NO+ 2 203.9977 2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0699 764278.3 20 + 158.9762 5239945.5 142 + 176.9871 662380.7 18 + 186.9704 36632772 999 + 203.0827 721327.4 19 + 203.9982 823109.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355805.txt b/Eawag/MSBNK-Eawag-EQ00355805.txt new file mode 100644 index 0000000000..838c5cf3d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355805.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00355805 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-a2db13071407b85a1ca0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.07 C5H9+ 1 69.0699 1.61 + 98.9997 C5H4Cl+ 1 98.9996 0.51 + 122.9995 C7H4Cl+ 1 122.9996 -0.83 + 124.0075 C7H5Cl+ 1 124.0074 0.29 + 158.9762 C7H5Cl2+ 1 158.9763 -0.57 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 69.07 478016.8 22 + 98.9997 496197.5 23 + 122.9995 2382665.8 114 + 124.0075 494330.2 23 + 158.9762 20768614 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355806.txt b/Eawag/MSBNK-Eawag-EQ00355806.txt new file mode 100644 index 0000000000..86bef56338 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355806.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00355806 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-88a0d0293efd81d8bf10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.28 + 79.0541 C6H7+ 1 79.0542 -1.01 + 89.0386 C7H5+ 1 89.0386 -0.12 + 98.9996 C5H4Cl+ 1 98.9996 -0.41 + 122.9995 C7H4Cl+ 1 122.9996 -0.64 + 124.0074 C7H5Cl+ 1 124.0074 -0.39 + 132.9606 C5H3Cl2+ 1 132.9606 0 + 158.9762 C7H5Cl2+ 1 158.9763 -0.28 + 186.9714 C8H5Cl2O+ 2 186.9712 1.22 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 69.0699 337995.2 12 + 79.0541 283434.3 10 + 89.0386 1048064.9 37 + 98.9996 1533002.5 55 + 122.9995 8755263 314 + 124.0074 2469655.2 88 + 132.9606 1221486.6 43 + 158.9762 27823862 999 + 186.9714 4201086.5 150 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355807.txt b/Eawag/MSBNK-Eawag-EQ00355807.txt new file mode 100644 index 0000000000..46340c6c99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355807.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00355807 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-5900000000-b8c66dec8382489257a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.24 + 72.9839 C3H2Cl+ 1 72.984 -0.31 + 74.9997 C3H4Cl+ 1 74.9996 1.03 + 88.0306 C7H4+ 1 88.0308 -1.57 + 89.0386 C7H5+ 1 89.0386 -0.21 + 96.984 C5H2Cl+ 1 96.984 0.14 + 98.9996 C5H4Cl+ 1 98.9996 -0.34 + 122.9996 C7H4Cl+ 1 122.9996 -0.39 + 124.0074 C7H5Cl+ 1 124.0074 0.1 + 132.9606 C5H3Cl2+ 1 132.9606 -0.46 + 158.9763 C7H5Cl2+ 1 158.9763 0.01 + 203.0834 C10H16ClO2+ 1 203.0833 0.43 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.0229 573685.5 44 + 72.9839 1957997.2 152 + 74.9997 175125.2 13 + 88.0306 289003.4 22 + 89.0386 7891662 612 + 96.984 629217.6 48 + 98.9996 4260542.5 330 + 122.9996 12863456 999 + 124.0074 4664587 362 + 132.9606 2429838.2 188 + 158.9763 7125320 553 + 203.0834 758758.3 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355808.txt b/Eawag/MSBNK-Eawag-EQ00355808.txt new file mode 100644 index 0000000000..eb418c39a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355808.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00355808 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0079-9200000000-a13d0eb15c70a3486b99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0149 C5H2+ 1 62.0151 -3.01 + 63.0229 C5H3+ 1 63.0229 -0.01 + 72.984 C3H2Cl+ 1 72.984 0.32 + 82.945 CHCl2+ 1 82.945 0.31 + 88.0309 C7H4+ 1 88.0308 1.21 + 89.0386 C7H5+ 1 89.0386 0.05 + 96.984 C5H2Cl+ 1 96.984 0.3 + 98.9996 C5H4Cl+ 1 98.9996 0.28 + 122.9996 C7H4Cl+ 1 122.9996 -0.21 + 124.0074 C7H5Cl+ 1 124.0074 -0.58 + 132.9606 C5H3Cl2+ 1 132.9606 -0.46 + 203.0833 C10H16ClO2+ 1 203.0833 -0.02 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 62.0149 368066.6 28 + 63.0229 1979191.2 155 + 72.984 5749792.5 451 + 82.945 461240.1 36 + 88.0309 787812.6 61 + 89.0386 12723308 999 + 96.984 1921449 150 + 98.9996 3167309.8 248 + 122.9996 5050814.5 396 + 124.0074 1198995 94 + 132.9606 1430600.5 112 + 203.0833 769779.2 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ00355809.txt b/Eawag/MSBNK-Eawag-EQ00355809.txt new file mode 100644 index 0000000000..2957191c2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00355809.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00355809 +RECORD_TITLE: Zoxamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3558 +CH$NAME: Zoxamide +CH$NAME: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H16Cl3NO2 +CH$EXACT_MASS: 335.0246618 +CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) +CH$LINK: CAS 156052-68-5 +CH$LINK: CHEBI 82853 +CH$LINK: KEGG C18903 +CH$LINK: PUBCHEM CID:122087 +CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 108892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.610 min +MS$FOCUSED_ION: BASE_PEAK 336.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.0319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01w0-9000000000-ef2c4bd81161409d4086 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.01 + 63.0229 C5H3+ 1 63.0229 -0.07 + 72.9839 C3H2Cl+ 1 72.984 -0.21 + 82.945 CHCl2+ 1 82.945 -0.15 + 87.0229 C7H3+ 1 87.0229 -0.16 + 88.0307 C7H4+ 1 88.0308 -0.27 + 89.0386 C7H5+ 1 89.0386 -0.21 + 96.9839 C5H2Cl+ 1 96.984 -0.64 + 98.9996 C5H4Cl+ 1 98.9996 -0.34 + 122.9996 C7H4Cl+ 1 122.9996 -0.02 + 132.9606 C5H3Cl2+ 1 132.9606 -0.23 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 62.0151 1451642.5 142 + 63.0229 3935566.5 387 + 72.9839 7393760.5 727 + 82.945 707430.6 69 + 87.0229 337821.7 33 + 88.0307 840856.1 82 + 89.0386 10151155 999 + 96.9839 1637474.4 161 + 98.9996 1194326 117 + 122.9996 1238785.6 121 + 132.9606 501916.1 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356301.txt b/Eawag/MSBNK-Eawag-EQ00356301.txt new file mode 100644 index 0000000000..e62f022008 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356301.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00356301 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-f0698ca459db607feed3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0239 CH3N2O+ 1 59.024 -0.94 + 137.0706 C7H9N2O+ 1 137.0709 -2.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 59.0239 3519108 11 + 137.0706 312316896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356302.txt b/Eawag/MSBNK-Eawag-EQ00356302.txt new file mode 100644 index 0000000000..177661bb90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356302.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00356302 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-1900000000-95c47d23e6a4e29b3e4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0239 CH3N2O+ 1 59.024 -1.39 + 79.0541 C6H7+ 1 79.0542 -2.02 + 105.0333 C7H5O+ 1 105.0335 -1.76 + 119.0602 C7H7N2+ 1 119.0604 -1.62 + 137.0707 C7H9N2O+ 1 137.0709 -2.05 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 59.0239 23879548 107 + 79.0541 3976233.2 17 + 105.0333 10609324 47 + 119.0602 2598129.5 11 + 137.0707 222638176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356303.txt b/Eawag/MSBNK-Eawag-EQ00356303.txt new file mode 100644 index 0000000000..0449088bbb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356303.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00356303 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-4900000000-10890d56831ad2198300 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0239 CH3N2O+ 1 59.024 -1.84 + 77.0384 C6H5+ 1 77.0386 -2.54 + 79.0541 C6H7+ 1 79.0542 -1.64 + 92.0494 C6H6N+ 1 92.0495 -0.95 + 95.049 C6H7O+ 1 95.0491 -1.52 + 105.0333 C7H5O+ 1 105.0335 -1.61 + 119.0601 C7H7N2+ 1 119.0604 -2.27 + 137.0706 C7H9N2O+ 1 137.0709 -2.27 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.0239 48618244 437 + 77.0384 2259559 20 + 79.0541 8984619 80 + 92.0494 3676983.2 33 + 95.049 1595722.5 14 + 105.0333 27943770 251 + 119.0601 6858552.5 61 + 137.0706 111122744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356304.txt b/Eawag/MSBNK-Eawag-EQ00356304.txt new file mode 100644 index 0000000000..35420a0c87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356304.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00356304 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-7900000000-b00ff86fedc1c2cc3a82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.62 + 59.0239 CH3N2O+ 1 59.024 -1.52 + 77.0385 C6H5+ 1 77.0386 -1.15 + 79.0541 C6H7+ 1 79.0542 -1.16 + 92.0493 C6H6N+ 1 92.0495 -1.45 + 95.049 C6H7O+ 1 95.0491 -1.12 + 105.0334 C7H5O+ 1 105.0335 -1.25 + 105.0442 C6H5N2+ 1 105.0447 -4.83 + 119.0601 C7H7N2+ 1 119.0604 -2.14 + 137.0707 C7H9N2O+ 1 137.0709 -1.82 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0385 716057.3 20 + 59.0239 35612116 999 + 77.0385 6781789.5 190 + 79.0541 7820185 219 + 92.0493 5401827 151 + 95.049 4598554.5 128 + 105.0334 30024334 842 + 105.0442 3217028.2 90 + 119.0601 6619228 185 + 137.0707 30313860 850 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356305.txt b/Eawag/MSBNK-Eawag-EQ00356305.txt new file mode 100644 index 0000000000..94a1e90d3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356305.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00356305 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9600000000-e78e838477e78ba946cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.01 + 53.0385 C4H5+ 1 53.0386 -0.77 + 59.0239 CH3N2O+ 1 59.024 -1.65 + 65.0384 C5H5+ 1 65.0386 -3.36 + 77.0385 C6H5+ 1 77.0386 -1.35 + 79.0541 C6H7+ 1 79.0542 -1.25 + 92.0494 C6H6N+ 1 92.0495 -1.36 + 95.049 C6H7O+ 1 95.0491 -1.92 + 105.0333 C7H5O+ 1 105.0335 -1.9 + 105.0443 C6H5N2+ 1 105.0447 -3.82 + 119.0601 C7H7N2+ 1 119.0604 -2.01 + 137.0707 C7H9N2O+ 1 137.0709 -1.82 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 51.0229 393152.2 14 + 53.0385 1396381.2 51 + 59.0239 19803366 727 + 65.0384 1261405.1 46 + 77.0385 12991618 477 + 79.0541 6125608.5 224 + 92.0494 5736829.5 210 + 95.049 9382670 344 + 105.0333 27203106 999 + 105.0443 5456229 200 + 119.0601 3785163.8 139 + 137.0707 6796340 249 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356306.txt b/Eawag/MSBNK-Eawag-EQ00356306.txt new file mode 100644 index 0000000000..4c7a249d05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356306.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00356306 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-9400000000-47be70646b2a6dc73061 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.28 + 53.0385 C4H5+ 1 53.0386 -1.34 + 59.0239 CH3N2O+ 1 59.024 -1.46 + 65.0384 C5H5+ 1 65.0386 -1.95 + 77.0385 C6H5+ 1 77.0386 -1.25 + 79.0541 C6H7+ 1 79.0542 -1.54 + 92.0494 C6H6N+ 1 92.0495 -1.28 + 95.049 C6H7O+ 1 95.0491 -1.68 + 105.0334 C7H5O+ 1 105.0335 -1.25 + 105.0444 C6H5N2+ 1 105.0447 -2.8 + 119.0601 C7H7N2+ 1 119.0604 -2.14 + 137.0706 C7H9N2O+ 1 137.0709 -2.83 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 51.0229 1687708 58 + 53.0385 3123958.5 109 + 59.0239 14279819 498 + 65.0384 3599774.5 125 + 77.0385 26630338 930 + 79.0541 5954530 208 + 92.0494 5836820.5 203 + 95.049 18653272 651 + 105.0334 28597612 999 + 105.0444 10534873 368 + 119.0601 2373142.5 82 + 137.0706 1732988.6 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356307.txt b/Eawag/MSBNK-Eawag-EQ00356307.txt new file mode 100644 index 0000000000..f84c588746 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356307.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00356307 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056s-9200000000-fd08a6ae2bbaf8dde113 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.35 + 53.0385 C4H5+ 1 53.0386 -1.42 + 59.0239 CH3N2O+ 1 59.024 -1.46 + 65.0385 C5H5+ 1 65.0386 -1.36 + 77.0385 C6H5+ 1 77.0386 -1.15 + 79.0541 C6H7+ 1 79.0542 -1.54 + 92.0494 C6H6N+ 1 92.0495 -1.36 + 95.049 C6H7O+ 1 95.0491 -1.52 + 105.0334 C7H5O+ 1 105.0335 -1.17 + 105.0445 C6H5N2+ 1 105.0447 -2.29 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 51.0229 12789287 339 + 53.0385 3992425.2 105 + 59.0239 4024039.8 106 + 65.0385 6459809.5 171 + 77.0385 37647316 999 + 79.0541 2794492.5 74 + 92.0494 1781545 47 + 95.049 24423666 648 + 105.0334 10533064 279 + 105.0445 15023130 398 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356308.txt b/Eawag/MSBNK-Eawag-EQ00356308.txt new file mode 100644 index 0000000000..656ae3fc0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356308.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00356308 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufs-9100000000-72d8e6133dba710ea028 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.32 + 51.0229 C4H3+ 1 51.0229 -1.13 + 53.0385 C4H5+ 1 53.0386 -1.56 + 59.0239 CH3N2O+ 1 59.024 -0.81 + 65.0385 C5H5+ 1 65.0386 -0.89 + 77.0385 C6H5+ 1 77.0386 -1.15 + 79.0542 C6H7+ 1 79.0542 -0.38 + 95.049 C6H7O+ 1 95.0491 -1.12 + 105.0337 C7H5O+ 1 105.0335 1.73 + 105.0447 C6H5N2+ 1 105.0447 -0.69 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0151 737298.8 24 + 51.0229 30118368 993 + 53.0385 3398269.5 112 + 59.0239 1263803.1 41 + 65.0385 5218940.5 172 + 77.0385 30288786 999 + 79.0542 982242.8 32 + 95.049 17602248 580 + 105.0337 2325449 76 + 105.0447 10487525 345 +// diff --git a/Eawag/MSBNK-Eawag-EQ00356309.txt b/Eawag/MSBNK-Eawag-EQ00356309.txt new file mode 100644 index 0000000000..f57596d1ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00356309.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00356309 +RECORD_TITLE: Benzoyl hydrazine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3563 +CH$NAME: Benzoyl hydrazine +CH$NAME: benzohydrazide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8N2O +CH$EXACT_MASS: 136.0636629 +CH$SMILES: C1=CC=C(C=C1)C(=O)NN +CH$IUPAC: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) +CH$LINK: CAS 613-94-5 +CH$LINK: CHEBI 38454 +CH$LINK: PUBCHEM CID:11955 +CH$LINK: INCHIKEY WARCRYXKINZHGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11461 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-161 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.099 min +MS$FOCUSED_ION: BASE_PEAK 137.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-9000000000-7682b614e47b95257e76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0149 C4H2+ 1 50.0151 -3.49 + 51.0228 C4H3+ 1 51.0229 -1.58 + 53.0385 C4H5+ 1 53.0386 -1.56 + 59.0239 CH3N2O+ 1 59.024 -2.23 + 65.0385 C5H5+ 1 65.0386 -0.89 + 77.0385 C6H5+ 1 77.0386 -1.25 + 95.049 C6H7O+ 1 95.0491 -1.84 + 105.0446 C6H5N2+ 1 105.0447 -1.49 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0149 1554899.9 33 + 51.0228 46601752 999 + 53.0385 2288005.5 49 + 59.0239 790866.4 16 + 65.0385 2729847.5 58 + 77.0385 17399706 372 + 95.049 12454232 266 + 105.0446 6286511.5 134 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358501.txt b/Eawag/MSBNK-Eawag-EQ00358501.txt new file mode 100644 index 0000000000..dd3df6abab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00358501 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0090000000-73242d099dcd6eabd6d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.46 + 217.0759 C15H9N2+ 1 217.076 -0.78 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0776 28535422 67 + 217.0759 420939648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358502.txt b/Eawag/MSBNK-Eawag-EQ00358502.txt new file mode 100644 index 0000000000..4cd02205e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358502.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00358502 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0090000000-28b129e7b49d848cf10a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.46 + 217.0759 C15H9N2+ 1 217.076 -0.71 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0776 21818518 56 + 217.0759 383030400 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358503.txt b/Eawag/MSBNK-Eawag-EQ00358503.txt new file mode 100644 index 0000000000..8773092846 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358503.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00358503 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0190000000-2328a93b670eb4816dcc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 190.0649 C14H8N+ 1 190.0651 -0.96 + 202.0776 C16H10+ 1 202.0777 -0.38 + 215.0604 C15H7N2+ 1 215.0604 0.33 + 217.0759 C15H9N2+ 1 217.076 -0.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 190.0649 62192912 185 + 202.0776 22300310 66 + 215.0604 12024323 35 + 217.0759 334740224 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358504.txt b/Eawag/MSBNK-Eawag-EQ00358504.txt new file mode 100644 index 0000000000..adde3cbb1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358504.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00358504 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-0980000000-db196723a4d62d26e455 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.0573 C13H7N+ 1 177.0573 -0.04 + 190.0649 C14H8N+ 1 190.0651 -0.96 + 202.0776 C16H10+ 1 202.0777 -0.69 + 215.0602 C15H7N2+ 1 215.0604 -0.87 + 216.0678 C15H8N2+ 1 216.0682 -1.64 + 217.0759 C15H9N2+ 1 217.076 -0.5 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 177.0573 7044237.5 38 + 190.0649 181232000 999 + 202.0776 22601598 124 + 215.0602 35249612 194 + 216.0678 11581695 63 + 217.0759 108169056 596 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358505.txt b/Eawag/MSBNK-Eawag-EQ00358505.txt new file mode 100644 index 0000000000..50fcc0c4fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358505.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00358505 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0930000000-66523870152cf368c321 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.0572 C13H7N+ 1 177.0573 -0.55 + 189.0573 C14H7N+ 1 189.0573 0.16 + 190.065 C14H8N+ 1 190.0651 -0.72 + 202.0773 C16H10+ 1 202.0777 -1.89 + 215.0604 C15H7N2+ 1 215.0604 -0.02 + 216.0681 C15H8N2+ 1 216.0682 -0.37 + 217.0759 C15H9N2+ 1 217.076 -0.43 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 177.0572 13309550 50 + 189.0573 2642054 10 + 190.065 263437104 999 + 202.0773 22528860 85 + 215.0604 56678032 214 + 216.0681 19923506 75 + 217.0759 21118380 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358506.txt b/Eawag/MSBNK-Eawag-EQ00358506.txt new file mode 100644 index 0000000000..3123cd47b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358506.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00358506 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0930000000-92932193f85b7b2dfa15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0544 C13H7+ 1 163.0542 0.93 + 164.0489 C12H6N+ 1 164.0495 -3.69 + 177.0572 C13H7N+ 1 177.0573 -0.38 + 188.0497 C14H6N+ 1 188.0495 1.29 + 189.0573 C14H7N+ 1 189.0573 -0.08 + 190.065 C14H8N+ 1 190.0651 -0.8 + 202.0773 C16H10+ 1 202.0777 -1.89 + 215.0603 C15H7N2+ 1 215.0604 -0.52 + 216.0682 C15H8N2+ 1 216.0682 -0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 163.0544 11344997 53 + 164.0489 3332201 15 + 177.0572 16887958 79 + 188.0497 3028262.5 14 + 189.0573 8870153 41 + 190.065 212381088 999 + 202.0773 21001218 98 + 215.0603 57882404 272 + 216.0682 11934645 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358507.txt b/Eawag/MSBNK-Eawag-EQ00358507.txt new file mode 100644 index 0000000000..f11d54ac86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358507.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00358507 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ox-0920000000-7a83c5139e26826b9fc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.19 + 90.0336 C6H4N+ 1 90.0338 -2.11 + 115.0545 C9H7+ 1 115.0542 2.11 + 140.0493 C10H6N+ 1 140.0495 -1.03 + 150.0461 C12H6+ 1 150.0464 -2.18 + 153.0573 C11H7N+ 1 153.0573 -0.01 + 162.047 C13H6+ 1 162.0464 3.75 + 163.0541 C13H7+ 1 163.0542 -0.94 + 164.049 C12H6N+ 1 164.0495 -3.04 + 175.0417 C13H5N+ 1 175.0417 0.12 + 177.0571 C13H7N+ 1 177.0573 -1.07 + 188.0493 C14H6N+ 1 188.0495 -1.07 + 190.065 C14H8N+ 1 190.0651 -0.8 + 202.0774 C16H10+ 1 202.0777 -1.52 + 215.0603 C15H7N2+ 1 215.0604 -0.24 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.0229 1799736.5 40 + 90.0336 2090950 46 + 115.0545 1625870.5 36 + 140.0493 13905267 309 + 150.0461 4145244.2 92 + 153.0573 2326872.8 51 + 162.047 2129316.5 47 + 163.0541 32311418 718 + 164.049 15233688 338 + 175.0417 814446.8 18 + 177.0571 8154591.5 181 + 188.0493 18043712 401 + 190.065 44900696 999 + 202.0774 21959950 488 + 215.0603 24664872 548 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358508.txt b/Eawag/MSBNK-Eawag-EQ00358508.txt new file mode 100644 index 0000000000..7236339113 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358508.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00358508 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dr-1910000000-2194c2140a500d191b1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.46 + 64.0183 C4H2N+ 1 64.0182 2.35 + 87.023 C7H3+ 1 87.0229 0.93 + 88.0184 C6H2N+ 1 88.0182 2.81 + 89.0386 C7H5+ 1 89.0386 0.12 + 90.034 C6H4N+ 1 90.0338 1.7 + 113.0385 C9H5+ 1 113.0386 -0.55 + 114.0342 C8H4N+ 1 114.0338 3.02 + 115.0544 C9H7+ 1 115.0542 1.18 + 126.0465 C10H6+ 1 126.0464 0.47 + 137.0385 C11H5+ 1 137.0386 -0.29 + 138.0342 C10H4N+ 1 138.0338 2.82 + 139.0544 C11H7+ 1 139.0542 1.35 + 140.0494 C10H6N+ 1 140.0495 -0.27 + 150.0462 C12H6+ 1 150.0464 -1.37 + 162.0468 C13H6+ 1 162.0464 2.24 + 163.0543 C13H7+ 1 163.0542 0.46 + 164.0492 C12H6N+ 1 164.0495 -1.65 + 175.0418 C13H5N+ 1 175.0417 1.08 + 177.058 C13H7N+ 1 177.0573 4.01 + 188.0494 C14H6N+ 1 188.0495 -0.42 + 190.065 C14H8N+ 1 190.0651 -0.72 + 202.0777 C16H10+ 1 202.0777 0.22 + 215.06 C15H7N2+ 1 215.0604 -1.87 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 63.0228 7806458 267 + 64.0183 1803678.2 61 + 87.023 1858001.9 63 + 88.0184 1361900.8 46 + 89.0386 3144246.8 107 + 90.034 2474621 84 + 113.0385 10469985 358 + 114.0342 2440347.2 83 + 115.0544 2681044.8 91 + 126.0465 2536467.5 86 + 137.0385 4849354 166 + 138.0342 2290790.5 78 + 139.0544 2562675.5 87 + 140.0494 16128616 552 + 150.0462 5694122 194 + 162.0468 5445008.5 186 + 163.0543 22421242 767 + 164.0492 16268675 557 + 175.0418 1997158.4 68 + 177.058 1316407.1 45 + 188.0494 29174184 999 + 190.065 6506591 222 + 202.0777 22423844 767 + 215.06 6068969.5 207 +// diff --git a/Eawag/MSBNK-Eawag-EQ00358509.txt b/Eawag/MSBNK-Eawag-EQ00358509.txt new file mode 100644 index 0000000000..e2e3f34d23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00358509.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00358509 +RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3585 +CH$NAME: Letrozole +CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H11N5 +CH$EXACT_MASS: 285.1014454 +CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 +CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +CH$LINK: CAS 112809-51-5 +CH$LINK: CHEBI 6413 +CH$LINK: KEGG D00964 +CH$LINK: PUBCHEM CID:3902 +CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3765 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min +MS$FOCUSED_ION: BASE_PEAK 286.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dr-5920000000-775e8faabf42f8732858 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.43 + 64.0181 C4H2N+ 1 64.0182 -1.23 + 65.0386 C5H5+ 1 65.0386 0.21 + 74.0151 C6H2+ 1 74.0151 -0.01 + 76.0309 C6H4+ 1 76.0308 1.35 + 87.0229 C7H3+ 1 87.0229 -0.38 + 88.0181 C6H2N+ 1 88.0182 -0.4 + 89.0386 C7H5+ 1 89.0386 0.55 + 90.0337 C6H4N+ 1 90.0338 -1.27 + 112.0183 C8H2N+ 1 112.0182 1.52 + 113.0386 C9H5+ 1 113.0386 0.13 + 114.034 C8H4N+ 1 114.0338 1.42 + 115.0544 C9H7+ 1 115.0542 1.51 + 126.0465 C10H6+ 1 126.0464 0.9 + 137.0386 C11H5+ 1 137.0386 -0.18 + 138.0342 C10H4N+ 1 138.0338 2.38 + 139.0543 C11H7+ 1 139.0542 0.26 + 140.0495 C10H6N+ 1 140.0495 0.49 + 150.0461 C12H6+ 1 150.0464 -2.18 + 161.0387 C13H5+ 1 161.0386 0.92 + 163.0546 C13H7+ 1 163.0542 2.06 + 164.0494 C12H6N+ 1 164.0495 -0.35 + 175.0419 C13H5N+ 1 175.0417 1.17 + 187.0415 C14H5N+ 1 187.0417 -0.84 + 188.0493 C14H6N+ 1 188.0495 -0.82 + 202.0775 C16H10+ 1 202.0777 -0.99 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 63.0229 17605112 919 + 64.0181 4903029 255 + 65.0386 2465060.5 128 + 74.0151 4444574.5 232 + 76.0309 1956461 102 + 87.0229 8528114 445 + 88.0181 3442809 179 + 89.0386 6216792 324 + 90.0337 3079244.8 160 + 112.0183 1771983.8 92 + 113.0386 10655297 556 + 114.034 5038221.5 263 + 115.0544 1452609.5 75 + 126.0465 2168439.8 113 + 137.0386 6463583 337 + 138.0342 2966121 154 + 139.0543 781425.9 40 + 140.0495 7442107 388 + 150.0461 3038822 158 + 161.0387 7126047.5 372 + 163.0546 6802469 355 + 164.0494 6255326 326 + 175.0419 860013.1 44 + 187.0415 2217125.2 115 + 188.0493 17268572 901 + 202.0775 19136836 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00363301.txt b/Eawag/MSBNK-Eawag-EQ00363301.txt new file mode 100644 index 0000000000..364cdd65af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00363301.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00363301 +RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3633 +CH$NAME: Imatinib +CH$NAME: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H31N7O +CH$EXACT_MASS: 493.2590086 +CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 +CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +CH$LINK: CAS 152459-95-5 +CH$LINK: CHEBI 45783 +CH$LINK: KEGG D08066 +CH$LINK: PUBCHEM CID:5291 +CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-525 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.568 min +MS$FOCUSED_ION: BASE_PEAK 247.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0000900000-00972b0e1f5929294293 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.61 + 394.1669 C24H20N5O+ 1 394.1662 1.73 + 494.2664 C29H32N7O+ 1 494.2663 0.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 202.0776 6012146 42 + 394.1669 2046180.8 14 + 494.2664 142608656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00363302.txt b/Eawag/MSBNK-Eawag-EQ00363302.txt new file mode 100644 index 0000000000..afa8d32267 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00363302.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00363302 +RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3633 +CH$NAME: Imatinib +CH$NAME: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H31N7O +CH$EXACT_MASS: 493.2590086 +CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 +CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +CH$LINK: CAS 152459-95-5 +CH$LINK: CHEBI 45783 +CH$LINK: KEGG D08066 +CH$LINK: PUBCHEM CID:5291 +CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-525 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.568 min +MS$FOCUSED_ION: BASE_PEAK 247.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0039700000-d5936ced5d14a1355e37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0836 C5H10N2+ 1 98.0838 -2.64 + 99.0916 C5H11N2+ 1 99.0917 -1.06 + 189.1385 C12H17N2+ 1 189.1386 -0.46 + 202.0774 C16H10+ 1 202.0777 -1.52 + 217.1333 C13H17N2O+ 2 217.1335 -1.22 + 394.1661 C24H20N5O+ 1 394.1662 -0.28 + 494.2664 C29H32N7O+ 1 494.2663 0.2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 98.0836 1063299.2 16 + 99.0916 4402370.5 66 + 189.1385 929970.8 14 + 202.0774 5406715 82 + 217.1333 19327104 293 + 394.1661 65724344 999 + 494.2664 52450832 797 +// diff --git a/Eawag/MSBNK-Eawag-EQ00363303.txt b/Eawag/MSBNK-Eawag-EQ00363303.txt new file mode 100644 index 0000000000..c77f4ca862 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00363303.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00363303 +RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3633 +CH$NAME: Imatinib +CH$NAME: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H31N7O +CH$EXACT_MASS: 493.2590086 +CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 +CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +CH$LINK: CAS 152459-95-5 +CH$LINK: CHEBI 45783 +CH$LINK: KEGG D08066 +CH$LINK: PUBCHEM CID:5291 +CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-525 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.568 min +MS$FOCUSED_ION: BASE_PEAK 247.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-2149000000-f3d42f9b08ae6b6bbde3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.02 + 58.0651 C3H8N+ 1 58.0651 -0.46 + 70.0651 C4H8N+ 1 70.0651 -1.06 + 97.076 C5H9N2+ 1 97.076 -0.4 + 98.0838 C5H10N2+ 1 98.0838 -0.46 + 99.0917 C5H11N2+ 1 99.0917 -0.13 + 100.0995 C5H12N2+ 1 100.0995 -0.2 + 111.0917 C6H11N2+ 1 111.0917 0 + 119.049 C8H7O+ 1 119.0491 -0.91 + 121.076 C7H9N2+ 1 121.076 -0.24 + 131.0603 C8H7N2+ 1 131.0604 -0.81 + 174.0909 C11H12NO+ 2 174.0913 -2.8 + 189.1386 C12H17N2+ 1 189.1386 -0.06 + 202.0777 C16H10+ 1 202.0777 -0.16 + 217.1333 C13H17N2O+ 1 217.1335 -0.94 + 221.1078 C15H13N2+ 1 221.1073 2.16 + 222.0912 C15H12NO+ 1 222.0913 -0.42 + 247.0862 C16H11N2O+ 2 247.0866 -1.7 + 264.1133 C16H14N3O+ 1 264.1131 0.46 + 265.097 C14H11N5O+ 1 265.0958 4.46 + 290.129 C18H16N3O+ 1 290.1288 0.67 + 377.1402 C24H17N4O+ 1 377.1397 1.46 + 379.1428 C23H17N5O+ 1 379.1428 0.12 + 394.1664 C24H20N5O+ 1 394.1662 0.42 + 476.2556 C29H30N7+ 1 476.2557 -0.29 + 494.2659 C29H32N7O+ 1 494.2663 -0.79 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0495 1189998.8 21 + 58.0651 2691320.2 48 + 70.0651 2989468 54 + 97.076 1396369.5 25 + 98.0838 2281748.5 41 + 99.0917 8227721.5 149 + 100.0995 1185653.2 21 + 111.0917 1613940.2 29 + 119.049 2172028.8 39 + 121.076 563033.2 10 + 131.0603 1355942.9 24 + 174.0909 585447.6 10 + 189.1386 1566170.4 28 + 202.0777 4759553.5 86 + 217.1333 5073344.5 92 + 221.1078 1516648.5 27 + 222.0912 8555227 155 + 247.0862 2064740.6 37 + 264.1133 3899958.2 70 + 265.097 3353757 60 + 290.129 2792135.5 50 + 377.1402 2205774.2 40 + 379.1428 6053544.5 109 + 394.1664 55039756 999 + 476.2556 1142159.5 20 + 494.2659 802507.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00363304.txt b/Eawag/MSBNK-Eawag-EQ00363304.txt new file mode 100644 index 0000000000..04f4adb109 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00363304.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ00363304 +RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3633 +CH$NAME: Imatinib +CH$NAME: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H31N7O +CH$EXACT_MASS: 493.2590086 +CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 +CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +CH$LINK: CAS 152459-95-5 +CH$LINK: CHEBI 45783 +CH$LINK: KEGG D08066 +CH$LINK: PUBCHEM CID:5291 +CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-525 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.568 min +MS$FOCUSED_ION: BASE_PEAK 247.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ba-3294000000-b200473fd6d4d9cb1f96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.36 + 58.0651 C3H8N+ 1 58.0651 -0.65 + 70.0651 C4H8N+ 1 70.0651 -0.63 + 72.0808 C4H10N+ 1 72.0808 0.63 + 91.0544 C7H7+ 1 91.0542 1.68 + 97.076 C5H9N2+ 1 97.076 -0.4 + 98.0838 C5H10N2+ 1 98.0838 -0.3 + 99.0916 C5H11N2+ 1 99.0917 -0.9 + 104.0495 C7H6N+ 1 104.0495 0.49 + 105.0334 C7H5O+ 1 105.0335 -0.4 + 111.0915 C6H11N2+ 1 111.0917 -1.45 + 118.0412 C8H6O+ 1 118.0413 -1.11 + 119.0491 C8H7O+ 1 119.0491 -0.27 + 121.0758 C7H9N2+ 1 121.076 -2.19 + 131.0493 C9H7O+ 1 131.0491 1.42 + 131.0603 C8H7N2+ 1 131.0604 -0.81 + 132.0684 C8H8N2+ 1 132.0682 1.5 + 173.0825 C9H9N4+ 1 173.0822 1.67 + 194.0964 C14H12N+ 1 194.0964 -0.04 + 202.0777 C16H10+ 1 202.0777 -0.16 + 206.0835 C14H10N2+ 1 206.0838 -1.8 + 219.0923 C15H11N2+ 1 219.0917 2.79 + 221.1073 C15H13N2+ 1 221.1073 -0.25 + 222.0912 C15H12NO+ 1 222.0913 -0.83 + 223.0991 C15H13NO+ 1 223.0992 -0.48 + 237.1025 C15H13N2O+ 1 237.1022 0.93 + 238.1096 C15H14N2O+ 2 238.1101 -1.95 + 247.0864 C16H11N2O+ 2 247.0866 -0.71 + 259.0981 C18H13NO+ 2 259.0992 -3.93 + 264.1131 C16H14N3O+ 2 264.1131 -0.24 + 265.0967 C14H11N5O+ 1 265.0958 3.2 + 276.1249 C16H14N5+ 2 276.1244 1.81 + 290.1286 C18H16N3O+ 2 290.1288 -0.59 + 349.1449 C23H17N4+ 2 349.1448 0.47 + 366.1713 C25H22N2O+ 2 366.1727 -3.86 + 376.1559 C24H18N5+ 2 376.1557 0.67 + 378.135 C23H16N5O+ 1 378.1349 0.07 + 379.1428 C23H17N5O+ 1 379.1428 0.2 + 394.1661 C24H20N5O+ 1 394.1662 -0.43 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 56.0495 1679441 144 + 58.0651 4107558.5 353 + 70.0651 4211678.5 362 + 72.0808 513953.9 44 + 91.0544 610835.5 52 + 97.076 975781.1 84 + 98.0838 1813799.2 156 + 99.0916 4261520 367 + 104.0495 484574.9 41 + 105.0334 940486.9 81 + 111.0915 880550.1 75 + 118.0412 1174729.6 101 + 119.0491 2681024.5 230 + 121.0758 855160.9 73 + 131.0493 242953.8 20 + 131.0603 3313332 285 + 132.0684 621891.6 53 + 173.0825 349877.6 30 + 194.0964 2463829.5 212 + 202.0777 4496865 387 + 206.0835 1222543.8 105 + 219.0923 507909.5 43 + 221.1073 1784622 153 + 222.0912 11598787 999 + 223.0991 3366382.5 289 + 237.1025 304606.8 26 + 238.1096 2251161.2 193 + 247.0864 9160394 788 + 259.0981 320111 27 + 264.1131 5782379 498 + 265.0967 3953812.2 340 + 276.1249 553362.4 47 + 290.1286 2604681 224 + 349.1449 233758.6 20 + 366.1713 2218020.8 191 + 376.1559 2046887.9 176 + 378.135 10368937 893 + 379.1428 6080270 523 + 394.1661 5431560 467 +// diff --git a/Eawag/MSBNK-Eawag-EQ00363305.txt b/Eawag/MSBNK-Eawag-EQ00363305.txt new file mode 100644 index 0000000000..06bfdfade7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00363305.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ00363305 +RECORD_TITLE: Imatinib; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3633 +CH$NAME: Imatinib +CH$NAME: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H31N7O +CH$EXACT_MASS: 493.2590086 +CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 +CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +CH$LINK: CAS 152459-95-5 +CH$LINK: CHEBI 45783 +CH$LINK: KEGG D08066 +CH$LINK: PUBCHEM CID:5291 +CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5101 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-525 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.568 min +MS$FOCUSED_ION: BASE_PEAK 247.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 494.2663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ba-5393000000-0e6e0a897e25d105d118 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.63 + 58.0651 C3H8N+ 1 58.0651 0 + 70.0651 C4H8N+ 1 70.0651 -0.19 + 72.0809 C4H10N+ 1 72.0808 1.16 + 83.0605 C4H7N2+ 1 83.0604 0.93 + 84.0683 C4H8N2+ 1 84.0682 0.96 + 90.0464 C7H6+ 1 90.0464 -0.45 + 91.0544 C7H7+ 1 91.0542 1.51 + 97.076 C5H9N2+ 1 97.076 -0.56 + 99.0916 C5H11N2+ 1 99.0917 -0.67 + 104.0494 C7H6N+ 1 104.0495 -0.75 + 118.0412 C8H6O+ 1 118.0413 -0.98 + 119.0494 C8H7O+ 1 119.0491 1.91 + 121.0761 C7H9N2+ 1 121.076 0.58 + 131.0491 C9H7O+ 1 131.0491 0.03 + 131.0606 C8H7N2+ 1 131.0604 1.63 + 193.0886 C14H11N+ 1 193.0886 0.03 + 194.0965 C14H12N+ 1 194.0964 0.28 + 202.0777 C16H10+ 1 202.0777 -0.01 + 206.0837 C14H10N2+ 1 206.0838 -0.91 + 220.0761 C15H10NO+ 1 220.0757 1.85 + 221.1074 C15H13N2+ 1 221.1073 0.16 + 222.0913 C15H12NO+ 1 222.0913 -0.08 + 223.1002 C15H13NO+ 1 223.0992 4.58 + 238.1101 C15H14N2O+ 1 238.1101 0.04 + 247.0866 C16H11N2O+ 1 247.0866 0.22 + 265.0968 C14H11N5O+ 1 265.0958 3.89 + 276.1245 C16H14N5+ 2 276.1244 0.6 + 378.1354 C23H16N5O+ 1 378.1349 1.28 + 379.1416 C23H17N5O+ 1 379.1428 -2.94 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 56.0494 1930723.1 174 + 58.0651 4466842.5 403 + 70.0651 4031428.5 364 + 72.0809 421431.6 38 + 83.0605 265573.3 24 + 84.0683 503766.9 45 + 90.0464 1508922.4 136 + 91.0544 1362221.4 123 + 97.076 747506.1 67 + 99.0916 1869261.2 169 + 104.0494 1171094 105 + 118.0412 1365078.4 123 + 119.0494 2045912.2 184 + 121.0761 566015.1 51 + 131.0491 664143.5 60 + 131.0606 3335066.5 301 + 193.0886 504009.5 45 + 194.0965 3215908.2 290 + 202.0777 4203908 380 + 206.0837 1638934.9 148 + 220.0761 546712.5 49 + 221.1074 568913.4 51 + 222.0913 6611014.5 597 + 223.1002 1736217.1 156 + 238.1101 1755350.6 158 + 247.0866 9727420 879 + 265.0968 2096358.2 189 + 276.1245 371396.4 33 + 378.1354 11048264 999 + 379.1416 1016677.9 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370001.txt b/Eawag/MSBNK-Eawag-EQ00370001.txt new file mode 100644 index 0000000000..9c4ff600a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370001.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00370001 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-1454df230605129835bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.38 + 158.9762 C7H5Cl2+ 1 158.9763 -0.63 + 227.0024 C11H9Cl2O+ 1 227.0025 -0.56 + 306.9288 C11H10BrCl2O+ 2 306.9287 0.6 + 375.9615 C13H13BrCl2N3O+ 1 375.9614 0.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.04 4915806 80 + 158.9762 4457338 73 + 227.0024 1459220.1 23 + 306.9288 1528176 25 + 375.9615 60878888 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370002.txt b/Eawag/MSBNK-Eawag-EQ00370002.txt new file mode 100644 index 0000000000..be8f9a5b85 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370002.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00370002 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3901000000-52d78b4186347fc46cff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 158.9763 C7H5Cl2+ 1 158.9763 0.24 + 172.9556 C7H3Cl2O+ 1 172.9555 0.57 + 227.0026 C11H9Cl2O+ 1 227.0025 0.25 + 306.9287 C11H10BrCl2O+ 2 306.9287 0.01 + 375.9616 C13H13BrCl2N3O+ 1 375.9614 0.62 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.04 18344656 381 + 158.9763 48017716 999 + 172.9556 1837583.2 38 + 227.0026 2053337.1 42 + 306.9287 1211849.1 25 + 375.9616 5093542.5 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370003.txt b/Eawag/MSBNK-Eawag-EQ00370003.txt new file mode 100644 index 0000000000..9167a0535c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370003.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00370003 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-0a196fa3b129ddb40e48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 -0.05 + 158.9763 C7H5Cl2+ 1 158.9763 -0.05 + 172.9555 C7H3Cl2O+ 1 172.9555 -0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.04 14307986 226 + 158.9763 62968060 999 + 172.9555 3228258.8 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370004.txt b/Eawag/MSBNK-Eawag-EQ00370004.txt new file mode 100644 index 0000000000..d6afa048c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370004.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00370004 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-643807eef2232b24a883 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.27 + 122.9996 C7H4Cl+ 1 122.9996 0.28 + 158.9763 C7H5Cl2+ 1 158.9763 0.24 + 172.9553 C7H3Cl2O+ 1 172.9555 -1.55 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.04 10320481 171 + 122.9996 750889.8 12 + 158.9763 60008816 999 + 172.9553 2785713 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370005.txt b/Eawag/MSBNK-Eawag-EQ00370005.txt new file mode 100644 index 0000000000..2d5467ab87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370005.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00370005 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-08a9cd37f6d6fdb3ee25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.05 + 98.9996 C5H4Cl+ 1 98.9996 0.21 + 122.9996 C7H4Cl+ 1 122.9996 -0.03 + 124.0074 C7H5Cl+ 1 124.0074 -0.24 + 129.0699 C10H9+ 1 129.0699 0.25 + 158.9763 C7H5Cl2+ 1 158.9763 0.05 + 172.9554 C7H3Cl2O+ 1 172.9555 -1.02 + 172.9675 C6H3Cl2N2+ 1 172.9668 3.9 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 70.04 9213136 156 + 98.9996 702761 11 + 122.9996 4064660 69 + 124.0074 1090615.8 18 + 129.0699 640450.4 10 + 158.9763 58777900 999 + 172.9554 1786003.5 30 + 172.9675 802785.4 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370006.txt b/Eawag/MSBNK-Eawag-EQ00370006.txt new file mode 100644 index 0000000000..f9268ca0ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370006.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00370006 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-cf201fc0990f33dc9a7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.05 + 72.9838 C3H2Cl+ 1 72.984 -1.48 + 89.0386 C7H5+ 1 89.0386 -0.1 + 98.9996 C5H4Cl+ 1 98.9996 0.05 + 108.984 C6H2Cl+ 1 108.984 0.24 + 122.9996 C7H4Cl+ 1 122.9996 -0.03 + 124.0075 C7H5Cl+ 1 124.0074 0.31 + 129.0698 C10H9+ 1 129.0699 -0.22 + 132.9607 C5H3Cl2+ 1 132.9606 0.29 + 158.9763 C7H5Cl2+ 1 158.9763 0.05 + 172.955 C7H3Cl2O+ 2 172.9555 -3.14 + 172.9671 C6H3Cl2N2+ 2 172.9668 1.7 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 70.04 7186529.5 178 + 72.9838 460852.1 11 + 89.0386 2876090 71 + 98.9996 2398838.2 59 + 108.984 576065.6 14 + 122.9996 10454761 259 + 124.0075 3422812.8 84 + 129.0698 713419 17 + 132.9607 1397984.6 34 + 158.9763 40269756 999 + 172.955 490155.3 12 + 172.9671 1106893.2 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370007.txt b/Eawag/MSBNK-Eawag-EQ00370007.txt new file mode 100644 index 0000000000..5e61b42eb8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370007.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ00370007 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dr-8900000000-af3c54014f587e55a4c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.18 + 63.0229 C5H3+ 1 63.0229 0.31 + 70.04 C2H4N3+ 1 70.04 0.05 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.0151 C6H2+ 1 74.0151 -0.2 + 74.9996 C3H4Cl+ 1 74.9996 0.42 + 82.945 CHCl2+ 1 82.945 0.68 + 86.9634 C3ClO+ 2 86.9632 1.59 + 87.0229 C7H3+ 1 87.0229 0.18 + 88.0307 C7H4+ 1 88.0308 -0.31 + 89.0386 C7H5+ 1 89.0386 -0.1 + 96.984 C5H2Cl+ 1 96.984 0.51 + 98.9996 C5H4Cl+ 1 98.9996 0.13 + 108.984 C6H2Cl+ 1 108.984 0.38 + 122.9996 C7H4Cl+ 1 122.9996 -0.09 + 124.0075 C7H5Cl+ 1 124.0074 0.31 + 128.0621 C10H8+ 1 128.0621 -0.01 + 129.0698 C10H9+ 1 129.0699 -0.58 + 132.9606 C5H3Cl2+ 1 132.9606 -0.06 + 158.9763 C7H5Cl2+ 1 158.9763 0.14 + 172.9673 C6H3Cl2N2+ 1 172.9668 2.76 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 62.0151 287222.9 18 + 63.0229 1464791.6 93 + 70.04 5546014 354 + 72.984 4031545 257 + 74.0151 876588.9 56 + 74.9996 172769.1 11 + 82.945 213549.3 13 + 86.9634 443773.2 28 + 87.0229 162268.6 10 + 88.0307 518479.2 33 + 89.0386 15632235 999 + 96.984 1618313.5 103 + 98.9996 6379682 407 + 108.984 1969874.8 125 + 122.9996 15203362 971 + 124.0075 5379239.5 343 + 128.0621 762663.8 48 + 129.0698 258287.7 16 + 132.9606 2932701.2 187 + 158.9763 11015993 703 + 172.9673 488658.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370008.txt b/Eawag/MSBNK-Eawag-EQ00370008.txt new file mode 100644 index 0000000000..957bff9448 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370008.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00370008 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0079-9100000000-ca5d589ac83d98bcd970 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0072 C5H+ 1 61.0073 -0.64 + 62.0151 C5H2+ 1 62.0151 0.36 + 63.0229 C5H3+ 1 63.0229 0.07 + 70.04 C2H4N3+ 1 70.04 0.16 + 72.984 C3H2Cl+ 1 72.984 0.09 + 75.0228 C6H3+ 1 75.0229 -1.4 + 82.945 CHCl2+ 1 82.945 0.22 + 86.9632 C3ClO+ 1 86.9632 -0.43 + 88.0307 C7H4+ 1 88.0308 -0.23 + 89.0386 C7H5+ 1 89.0386 -0.02 + 96.984 C5H2Cl+ 1 96.984 0.27 + 98.9996 C5H4Cl+ 1 98.9996 0.13 + 106.9446 C3HCl2+ 1 106.945 -3.44 + 108.984 C6H2Cl+ 1 108.984 0.66 + 122.9996 C7H4Cl+ 1 122.9996 0.03 + 124.0075 C7H5Cl+ 1 124.0074 0.56 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.0072 222535.3 10 + 62.0151 1461565.6 69 + 63.0229 4097450.2 194 + 70.04 2735272 129 + 72.984 9292322 440 + 75.0228 348858.4 16 + 82.945 622100.8 29 + 86.9632 221107.5 10 + 88.0307 1008967.4 47 + 89.0386 21095130 999 + 96.984 2843497 134 + 98.9996 4879111.5 231 + 106.9446 230007.1 10 + 108.984 1552661.2 73 + 122.9996 6042691 286 + 124.0075 1488584.4 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370009.txt b/Eawag/MSBNK-Eawag-EQ00370009.txt new file mode 100644 index 0000000000..0250724523 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370009.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ00370009 +RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3700 +CH$NAME: Bromuconazole +CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H12BrCl2N3O +CH$EXACT_MASS: 374.9540795 +CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 +CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +CH$LINK: CAS 118150-57-5 +CH$LINK: CHEBI 81900 +CH$LINK: KEGG C18704 +CH$LINK: PUBCHEM CID:3444 +CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3326 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.235 min +MS$FOCUSED_ION: BASE_PEAK 377.9593 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022i-9000000000-9cc1e8df2aca66594746 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.18 + 63.0229 C5H3+ 1 63.0229 0.01 + 70.04 C2H4N3+ 1 70.04 0.27 + 72.984 C3H2Cl+ 1 72.984 -0.02 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 -0.58 + 82.945 CHCl2+ 1 82.945 0.5 + 88.0308 C7H4+ 1 88.0308 0.64 + 89.0386 C7H5+ 1 89.0386 -0.02 + 96.984 C5H2Cl+ 1 96.984 0.04 + 98.9996 C5H4Cl+ 1 98.9996 0.36 + 106.9449 C3HCl2+ 1 106.945 -1.08 + 108.984 C6H2Cl+ 1 108.984 0.8 + 122.9997 C7H4Cl+ 1 122.9996 0.4 + 124.0076 C7H5Cl+ 1 124.0074 1.67 + 128.0622 C10H8+ 1 128.0621 0.95 + 132.9606 C5H3Cl2+ 1 132.9606 -0.29 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 62.0151 3461015.2 225 + 63.0229 7695762.5 501 + 70.04 1470498.2 95 + 72.984 10738185 699 + 74.0151 3905295 254 + 75.0229 677576.6 44 + 82.945 1036788.9 67 + 88.0308 936960.6 61 + 89.0386 15341352 999 + 96.984 2322386 151 + 98.9996 1767203 115 + 106.9449 244903.6 15 + 108.984 663802.1 43 + 122.9997 1648253.4 107 + 124.0076 224706.1 14 + 128.0622 462963.2 30 + 132.9606 545189 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370901.txt b/Eawag/MSBNK-Eawag-EQ00370901.txt new file mode 100644 index 0000000000..737723271c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370901.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00370901 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-3090000000-22a18bb3bbb9c260eea3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.03 + 233.0896 C10H12F3N2O+ 1 233.0896 -0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0444 109118448 350 + 233.0896 311369248 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370902.txt b/Eawag/MSBNK-Eawag-EQ00370902.txt new file mode 100644 index 0000000000..817c62e001 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370902.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00370902 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00e9-9060000000-6932934c7bbca1b8fe41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.03 + 233.0896 C10H12F3N2O+ 1 233.0896 0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0444 220656880 999 + 233.0896 154074080 697 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370903.txt b/Eawag/MSBNK-Eawag-EQ00370903.txt new file mode 100644 index 0000000000..abc4305b81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370903.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00370903 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-45c3002a71d55b21c952 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.08 + 160.0372 C7H5F3N+ 1 160.0369 2.24 + 168.0253 C8H4F2NO+ 1 168.0255 -1.28 + 188.0319 C8H5F3NO+ 1 188.0318 0.49 + 233.0895 C10H12F3N2O+ 1 233.0896 -0.69 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0444 275236928 999 + 160.0372 3807395.8 13 + 168.0253 3657615.8 13 + 188.0319 5622858.5 20 + 233.0895 10445994 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370904.txt b/Eawag/MSBNK-Eawag-EQ00370904.txt new file mode 100644 index 0000000000..ebe38474ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370904.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00370904 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-54ae874b990b8c54278e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.03 + 160.037 C7H5F3N+ 1 160.0369 0.61 + 168.0253 C8H4F2NO+ 1 168.0255 -1.64 + 188.0319 C8H5F3NO+ 1 188.0318 0.49 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0444 224656576 999 + 160.037 9608230 42 + 168.0253 3430660.2 15 + 188.0319 2417325.5 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370905.txt b/Eawag/MSBNK-Eawag-EQ00370905.txt new file mode 100644 index 0000000000..c615539c3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370905.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00370905 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-209268d6c6c35efa4aa5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.13 + 72.0444 C3H6NO+ 1 72.0444 0.13 + 140.0308 C7H4F2N+ 1 140.0306 1.41 + 145.0261 C7H4F3+ 1 145.026 0.86 + 160.0369 C7H5F3N+ 1 160.0369 0.42 + 168.0256 C8H4F2NO+ 1 168.0255 0.54 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0131 3555041.5 16 + 72.0444 220344272 999 + 140.0308 3474342.2 15 + 145.0261 8290689 37 + 160.0369 10511467 47 + 168.0256 4016270 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370906.txt b/Eawag/MSBNK-Eawag-EQ00370906.txt new file mode 100644 index 0000000000..5505d37c58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370906.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00370906 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-0bd61eb66aa4c012e56a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.13 + 72.0444 C3H6NO+ 1 72.0444 -0.08 + 140.0306 C7H4F2N+ 1 140.0306 -0.33 + 145.026 C7H4F3+ 1 145.026 0.44 + 160.037 C7H5F3N+ 1 160.0369 0.81 + 168.0258 C8H4F2NO+ 1 168.0255 1.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0131 5940837.5 34 + 72.0444 169786176 999 + 140.0306 4824028 28 + 145.026 12179243 71 + 160.037 4333764.5 25 + 168.0258 2944214.8 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370907.txt b/Eawag/MSBNK-Eawag-EQ00370907.txt new file mode 100644 index 0000000000..63e24c32ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370907.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ00370907 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-96ba34f771d383e26e71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.47 + 63.0229 C5H3+ 1 63.0229 -0.78 + 72.0444 C3H6NO+ 1 72.0444 0.24 + 75.023 C6H3+ 1 75.0229 0.94 + 83.0289 C5H4F+ 1 83.0292 -2.6 + 100.0183 C7H2N+ 1 100.0182 0.82 + 113.04 C6H6FO+ 1 113.0397 2.13 + 123.0355 C6H4FN2+ 1 123.0353 1.52 + 125.0196 C7H3F2+ 1 125.0197 -0.76 + 140.0307 C7H4F2N+ 1 140.0306 0.22 + 141.0259 C6H3F2N2+ 1 141.0259 0.04 + 145.0261 C7H4F3+ 1 145.026 0.97 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0131 10400068 108 + 63.0229 1334630.6 13 + 72.0444 95530144 999 + 75.023 1778191.6 18 + 83.0289 1133233 11 + 100.0183 1025486.5 10 + 113.04 2638039 27 + 123.0355 2522574 26 + 125.0196 2269708 23 + 140.0307 2095578.1 21 + 141.0259 2295484.2 24 + 145.0261 8918212 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370908.txt b/Eawag/MSBNK-Eawag-EQ00370908.txt new file mode 100644 index 0000000000..fe4ffd11a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370908.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ00370908 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-f6bd78df6decd6b58c16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.94 + 56.0131 C2H2NO+ 1 56.0131 0.33 + 57.0135 C3H2F+ 1 57.0135 0.33 + 63.0229 C5H3+ 1 63.0229 -0.54 + 68.9947 CF3+ 1 68.9947 1.12 + 72.0444 C3H6NO+ 1 72.0444 0.13 + 74.0149 C6H2+ 1 74.0151 -2.16 + 75.004 C3HF2+ 1 75.0041 -0.6 + 75.0229 C6H3+ 1 75.0229 -0.08 + 95.0292 C6H4F+ 1 95.0292 -0.04 + 100.0182 C7H2N+ 1 100.0182 0.52 + 113.0398 C6H6FO+ 1 113.0397 0.31 + 123.0355 C6H4FN2+ 1 123.0353 1.7 + 125.0195 C7H3F2+ 1 125.0197 -1.61 + 141.0258 C6H3F2N2+ 1 141.0259 -0.29 + 145.0259 C7H4F3+ 1 145.026 -0.29 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0041 804828.6 27 + 56.0131 7925055 269 + 57.0135 800838.1 27 + 63.0229 2951832.8 100 + 68.9947 767614.8 26 + 72.0444 29359270 999 + 74.0149 1152158.6 39 + 75.004 1252237.2 42 + 75.0229 6552251.5 222 + 95.0292 1131027.6 38 + 100.0182 1026516.9 34 + 113.0398 2355037.5 80 + 123.0355 1479753.1 50 + 125.0195 1017243 34 + 141.0258 1307895.2 44 + 145.0259 1293816.4 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370909.txt b/Eawag/MSBNK-Eawag-EQ00370909.txt new file mode 100644 index 0000000000..0c32ad47e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370909.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00370909 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.101 min +MS$FOCUSED_ION: BASE_PEAK 233.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05i0-9000000000-52f72d1132cd490e6f22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0131 C2H2NO+ 1 56.0131 0.47 + 57.0134 C3H2F+ 1 57.0135 -1.34 + 63.0229 C5H3+ 1 63.0229 0.37 + 68.9947 CF3+ 1 68.9947 0.13 + 72.0444 C3H6NO+ 1 72.0444 0.24 + 74.0151 C6H2+ 1 74.0151 -0.1 + 75.004 C3HF2+ 1 75.0041 -0.91 + 75.0229 C6H3+ 1 75.0229 -0.08 + 83.0291 C5H4F+ 1 83.0292 -0.12 + 99.0043 C5HF2+ 1 99.0041 2.21 + 100.0181 C7H2N+ 1 100.0182 -0.7 + 113.04 C6H6FO+ 1 113.0397 2.74 + 123.0352 C6H4FN2+ 1 123.0353 -0.53 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 56.0131 5360282.5 549 + 57.0134 1703724.8 174 + 63.0229 4425720 453 + 68.9947 1337531.5 137 + 72.0444 8223284 843 + 74.0151 4328577.5 443 + 75.004 1989650 204 + 75.0229 9741180 999 + 83.0291 1022886.6 104 + 99.0043 692561.7 71 + 100.0181 772314.8 79 + 113.04 452626.8 46 + 123.0352 832495.6 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370951.txt b/Eawag/MSBNK-Eawag-EQ00370951.txt new file mode 100644 index 0000000000..8cccf54598 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370951.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00370951 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0090000000-8ee7f8e36a4179b2ee17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0172 C8H3F3NO- 1 186.0172 -0.17 + 231.075 C10H10F3N2O- 1 231.0751 -0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 186.0172 2573700 58 + 231.075 43726300 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370952.txt b/Eawag/MSBNK-Eawag-EQ00370952.txt new file mode 100644 index 0000000000..c80f33f935 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370952.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00370952 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0390000000-bdbdf964cfcd00c19a54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0379 C7H5F3N- 1 160.038 -0.61 + 186.0172 C8H3F3NO- 1 186.0172 -0.17 + 231.075 C10H10F3N2O- 1 231.0751 -0.41 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 160.0379 1376198.6 34 + 186.0172 13421533 335 + 231.075 39940644 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370953.txt b/Eawag/MSBNK-Eawag-EQ00370953.txt new file mode 100644 index 0000000000..4ca03db536 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370953.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00370953 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0930000000-78f337c8e69adc01f6f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0044 C8HFNO- 1 146.0048 -2.48 + 154.0475 C8H6F2N- 1 154.0474 0.78 + 160.0379 C7H5F3N- 1 160.038 -0.13 + 166.0109 C8H2F2NO- 1 166.011 -0.38 + 186.0172 C8H3F3NO- 1 186.0172 -0.09 + 188.0331 C8H5F3NO- 1 188.0329 1 + 231.075 C10H10F3N2O- 1 231.0751 -0.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 146.0044 257658.3 11 + 154.0475 334365.3 14 + 160.0379 3157952.8 137 + 166.0109 2739042.5 119 + 186.0172 22950808 999 + 188.0331 266418.8 11 + 231.075 11094965 482 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370954.txt b/Eawag/MSBNK-Eawag-EQ00370954.txt new file mode 100644 index 0000000000..77b2005c08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370954.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00370954 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-2a738614b8c5bfd9e02d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0036 C7N- 1 98.0036 0.03 + 118.01 C7HFN- 1 118.0099 1.64 + 138.0161 C7H2F2N- 1 138.0161 0.17 + 142.0471 C7H6F2N- 1 142.0474 -2.11 + 146.0047 C8HFNO- 1 146.0048 -0.49 + 160.0379 C7H5F3N- 1 160.038 -0.61 + 166.0109 C8H2F2NO- 1 166.011 -0.47 + 186.0171 C8H3F3NO- 1 186.0172 -0.42 + 188.0326 C8H5F3NO- 1 188.0329 -1.27 + 231.0749 C10H10F3N2O- 1 231.0751 -0.81 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 98.0036 298196 26 + 118.01 217316 19 + 138.0161 241593 21 + 142.0471 217521.3 19 + 146.0047 1458644.9 131 + 160.0379 2196003.2 198 + 166.0109 3860001.5 348 + 186.0171 11069169 999 + 188.0326 131320.8 11 + 231.0749 988723.4 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370955.txt b/Eawag/MSBNK-Eawag-EQ00370955.txt new file mode 100644 index 0000000000..2a4af7f18a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370955.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00370955 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ks-0900000000-a7017c30679b290c01a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0036 C7N- 1 98.0036 -0.05 + 118.01 C7HFN- 1 118.0099 1.32 + 138.0161 C7H2F2N- 1 138.0161 0.28 + 142.047 C7H6F2N- 1 142.0474 -2.44 + 146.0047 C8HFNO- 1 146.0048 -0.29 + 154.0475 C8H6F2N- 1 154.0474 1.07 + 160.0379 C7H5F3N- 1 160.038 -0.61 + 166.0109 C8H2F2NO- 1 166.011 -0.38 + 186.0172 C8H3F3NO- 1 186.0172 -0.34 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 98.0036 972102 330 + 118.01 454688.1 154 + 138.0161 345301.9 117 + 142.047 52071.3 17 + 146.0047 1997951.4 679 + 154.0475 49199.3 16 + 160.0379 1032946.2 351 + 166.0109 1887057.4 641 + 186.0172 2938961.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370956.txt b/Eawag/MSBNK-Eawag-EQ00370956.txt new file mode 100644 index 0000000000..caab65ab12 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370956.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00370956 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-5900000000-e0b2951241758c390704 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0036 C7N- 1 98.0036 -0.05 + 118.01 C7HFN- 1 118.0099 1.12 + 120.0256 C7H3FN- 1 120.0255 1.18 + 138.0161 C7H2F2N- 1 138.0161 0.5 + 146.0048 C8HFNO- 1 146.0048 0.03 + 160.0379 C7H5F3N- 1 160.038 -0.41 + 166.0109 C8H2F2NO- 1 166.011 -0.56 + 186.0172 C8H3F3NO- 1 186.0172 -0.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 98.0036 1589540 999 + 118.01 436881.3 274 + 120.0256 54902.7 34 + 138.0161 172815 108 + 146.0048 909198.4 571 + 160.0379 333950.1 209 + 166.0109 316506.2 198 + 186.0172 429723.2 270 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370957.txt b/Eawag/MSBNK-Eawag-EQ00370957.txt new file mode 100644 index 0000000000..889ad1d9ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370957.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00370957 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9100000000-1f7e818de27f1f43398e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0034 C3N- 1 50.0036 -3.9 + 74.0037 C5N- 1 74.0036 0.59 + 98.0036 C7N- 1 98.0036 0.18 + 100.0192 C7H2N- 1 100.0193 -1.03 + 118.01 C7HFN- 1 118.0099 1.38 + 120.0256 C7H3FN- 1 120.0255 1.05 + 146.0047 C8HFNO- 1 146.0048 -0.29 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0034 45510.5 21 + 74.0037 60606.9 28 + 98.0036 2116492.8 999 + 100.0192 36569.4 17 + 118.01 216910.4 102 + 120.0256 100712.6 47 + 146.0047 126612.4 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ00370958.txt b/Eawag/MSBNK-Eawag-EQ00370958.txt new file mode 100644 index 0000000000..0cca2b46b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00370958.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00370958 +RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3709 +CH$NAME: Fluometuron +CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H11F3N2O +CH$EXACT_MASS: 232.0823476 +CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +CH$LINK: CAS 2164-17-2 +CH$LINK: CHEBI 82012 +CH$LINK: KEGG C18853 +CH$LINK: PUBCHEM CID:16562 +CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15702 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.120 min +MS$FOCUSED_ION: BASE_PEAK 231.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94598997.04 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-116390d47f204158dda8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0036 C7N- 1 98.0036 -0.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.0036 1189162.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00375251.txt b/Eawag/MSBNK-Eawag-EQ00375251.txt new file mode 100644 index 0000000000..714aae323c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00375251.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00375251 +RECORD_TITLE: Octyl beta-D-glucopyranoside; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3752 +CH$NAME: Octyl beta-D-glucopyranoside +CH$NAME: Octyl glucoside +CH$NAME: 2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H28O6 +CH$EXACT_MASS: 292.1885886 +CH$SMILES: CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O +CH$IUPAC: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3 +CH$LINK: CAS 4742-80-7 +CH$LINK: PUBCHEM CID:548230 +CH$LINK: INCHIKEY HEGSGKPQLMEBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 477138 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.852 min +MS$FOCUSED_ION: BASE_PEAK 337.1869 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 623490.18 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0w90-5900000000-01e7945b455253dd668b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.24 + 71.0139 C3H3O2- 1 71.0139 0.37 + 73.0295 C3H5O2- 1 73.0295 -0.44 + 85.0296 C4H5O2- 1 85.0295 1.36 + 99.009 C4H3O3- 1 99.0088 2.56 + 101.0245 C4H5O3- 1 101.0244 0.56 + 113.0245 C5H5O3- 1 113.0244 0.35 + 161.0455 C6H9O5- 1 161.0455 -0.43 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.0138 20429.4 161 + 71.0139 56838.5 449 + 73.0295 31988.1 253 + 85.0296 28712.8 227 + 99.009 14231.7 112 + 101.0245 126293.4 999 + 113.0245 55488.7 438 + 161.0455 67236.2 531 +// diff --git a/Eawag/MSBNK-Eawag-EQ00375252.txt b/Eawag/MSBNK-Eawag-EQ00375252.txt new file mode 100644 index 0000000000..b6117618e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00375252.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00375252 +RECORD_TITLE: Octyl beta-D-glucopyranoside; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3752 +CH$NAME: Octyl beta-D-glucopyranoside +CH$NAME: Octyl glucoside +CH$NAME: 2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H28O6 +CH$EXACT_MASS: 292.1885886 +CH$SMILES: CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O +CH$IUPAC: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3 +CH$LINK: CAS 4742-80-7 +CH$LINK: PUBCHEM CID:548230 +CH$LINK: INCHIKEY HEGSGKPQLMEBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 477138 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.852 min +MS$FOCUSED_ION: BASE_PEAK 337.1869 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 623490.18 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-9500000000-fd1bf309a69679e7d33e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.95 + 71.0139 C3H3O2- 1 71.0139 0.59 + 73.0295 C3H5O2- 1 73.0295 -0.02 + 83.0139 C4H3O2- 1 83.0139 0.9 + 85.0295 C4H5O2- 1 85.0295 0.01 + 101.0245 C4H5O3- 1 101.0244 0.41 + 113.0245 C5H5O3- 1 113.0244 1.16 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 59.0138 52311.5 477 + 71.0139 63250.1 577 + 73.0295 39457 360 + 83.0139 21480.5 196 + 85.0295 49880.1 455 + 101.0245 109396.4 999 + 113.0245 39588.7 361 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376601.txt b/Eawag/MSBNK-Eawag-EQ00376601.txt new file mode 100644 index 0000000000..eaf4d96bf9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376601.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00376601 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-a281df4f9d2593371e25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 334.2379 C20H32NO3+ 1 334.2377 0.68 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 334.2379 825493632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376602.txt b/Eawag/MSBNK-Eawag-EQ00376602.txt new file mode 100644 index 0000000000..c80f1330b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376602.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00376602 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0309000000-a43b05c4fddf307d527c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1121 C6H14N+ 1 100.1121 0.28 + 145.1012 C11H13+ 1 145.1012 -0.07 + 217.1228 C14H17O2+ 1 217.1223 2.39 + 334.238 C20H32NO3+ 1 334.2377 0.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 100.1121 187772656 390 + 145.1012 19523718 40 + 217.1228 12756458 26 + 334.238 480933664 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376603.txt b/Eawag/MSBNK-Eawag-EQ00376603.txt new file mode 100644 index 0000000000..fc35f1cd4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376603.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00376603 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1900000000-86510c5f3581381e426d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 0.6 + 73.0284 C3H5O2+ 1 73.0284 0.08 + 91.0541 C7H7+ 1 91.0542 -1.34 + 100.1121 C6H14N+ 1 100.1121 0.2 + 145.1012 C11H13+ 1 145.1012 0.04 + 217.1221 C14H17O2+ 1 217.1223 -0.77 + 334.2383 C20H32NO3+ 1 334.2377 1.77 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.0808 41734388 85 + 73.0284 17553946 36 + 91.0541 7749818 15 + 100.1121 485103616 999 + 145.1012 78096424 160 + 217.1221 29128096 59 + 334.2383 53959884 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376604.txt b/Eawag/MSBNK-Eawag-EQ00376604.txt new file mode 100644 index 0000000000..87e7bf7851 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376604.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00376604 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-4900000000-ef9bd582e4a382cbd0bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 1.46 + 72.0808 C4H10N+ 1 72.0808 0.7 + 73.0285 C3H5O2+ 1 73.0284 1.23 + 91.0543 C7H7+ 1 91.0542 0.59 + 100.1121 C6H14N+ 1 100.1121 0.51 + 145.1013 C11H13+ 1 145.1012 0.67 + 149.0601 C9H9O2+ 1 149.0597 2.56 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 67.0543 11604575 39 + 72.0808 96361912 325 + 73.0285 27103530 91 + 91.0543 43792616 148 + 100.1121 295586432 999 + 145.1013 55464884 187 + 149.0601 5285279 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376605.txt b/Eawag/MSBNK-Eawag-EQ00376605.txt new file mode 100644 index 0000000000..9c3e43c800 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376605.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00376605 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ukc-9600000000-ad5d4961e6237e895794 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.1 + 72.0808 C4H10N+ 1 72.0808 0.6 + 73.0285 C3H5O2+ 1 73.0284 1.13 + 91.0543 C7H7+ 1 91.0542 0.84 + 100.1121 C6H14N+ 1 100.1121 0.66 + 145.1013 C11H13+ 1 145.1012 0.99 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 67.0542 12624488 93 + 72.0808 104853688 778 + 73.0285 22067878 163 + 91.0543 77758712 576 + 100.1121 134638352 999 + 145.1013 21965632 162 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376606.txt b/Eawag/MSBNK-Eawag-EQ00376606.txt new file mode 100644 index 0000000000..ece43a718a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376606.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00376606 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fdo-9200000000-ae2c51672535b0af0221 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 0.55 + 72.0808 C4H10N+ 1 72.0808 0.49 + 73.0285 C3H5O2+ 1 73.0284 0.71 + 91.0543 C7H7+ 1 91.0542 0.59 + 100.1121 C6H14N+ 1 100.1121 0.73 + 105.0337 C7H5O+ 1 105.0335 1.59 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 67.0543 8895426 76 + 72.0808 88783416 759 + 73.0285 15606532 133 + 91.0543 116740136 999 + 100.1121 59021244 505 + 105.0337 5345981 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376607.txt b/Eawag/MSBNK-Eawag-EQ00376607.txt new file mode 100644 index 0000000000..cc60fc013f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376607.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00376607 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-a3736edd8093b5e16915 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.63 + 67.0543 C5H7+ 1 67.0542 1.35 + 70.0651 C4H8N+ 1 70.0651 -0.32 + 72.0808 C4H10N+ 1 72.0808 0.6 + 73.0285 C3H5O2+ 1 73.0284 1.65 + 91.0543 C7H7+ 1 91.0542 0.33 + 100.1119 C6H14N+ 1 100.1121 -1.86 + 105.0334 C7H5O+ 1 105.0335 -0.52 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0386 4348660.5 36 + 67.0543 4289434.5 36 + 70.0651 2513662.2 21 + 72.0808 25236578 212 + 73.0285 7296333.5 61 + 91.0543 118584432 999 + 100.1119 7618180 64 + 105.0334 3784101.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00376608.txt b/Eawag/MSBNK-Eawag-EQ00376608.txt new file mode 100644 index 0000000000..7c804946ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00376608.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00376608 +RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3766 +CH$NAME: Carbetapentane +CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H31NO3 +CH$EXACT_MASS: 333.2303939 +CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 +CH$LINK: CAS 77-23-6 +CH$LINK: CHEBI 94484 +CH$LINK: KEGG D08334 +CH$LINK: PUBCHEM CID:2562 +CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2464 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min +MS$FOCUSED_ION: BASE_PEAK 334.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-751cd80c754a6a1b094a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.75 + 67.0544 C5H7+ 1 67.0542 2.15 + 77.0388 C6H5+ 1 77.0386 2.61 + 91.0543 C7H7+ 1 91.0542 0.92 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0386 22671244 218 + 67.0544 2358190 22 + 77.0388 4030516 38 + 91.0543 103448872 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379301.txt b/Eawag/MSBNK-Eawag-EQ00379301.txt new file mode 100644 index 0000000000..8e323a842f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379301.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00379301 +RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3793 +CH$NAME: Butachlor +CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26ClNO2 +CH$EXACT_MASS: 311.1652068 +CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl +CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 +CH$LINK: CAS 23184-66-9 +CH$LINK: CHEBI 3230 +CH$LINK: KEGG C10931 +CH$LINK: PUBCHEM CID:31677 +CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29376 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.643 min +MS$FOCUSED_ION: BASE_PEAK 238.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-3090000000-0e4cb1e2c9517b023450 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.47 + 87.0803 C5H11O+ 1 87.0804 -1.94 + 162.1271 C11H16N+ 1 162.1277 -4.11 + 238.0988 C16H14O2+ 2 238.0988 -0.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0698 1446854.4 235 + 87.0803 986168.9 160 + 162.1271 200470.6 32 + 238.0988 6145965 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379302.txt b/Eawag/MSBNK-Eawag-EQ00379302.txt new file mode 100644 index 0000000000..3267d3be3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379302.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00379302 +RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3793 +CH$NAME: Butachlor +CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26ClNO2 +CH$EXACT_MASS: 311.1652068 +CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl +CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 +CH$LINK: CAS 23184-66-9 +CH$LINK: CHEBI 3230 +CH$LINK: KEGG C10931 +CH$LINK: PUBCHEM CID:31677 +CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29376 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.643 min +MS$FOCUSED_ION: BASE_PEAK 238.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4r-9260000000-00ca03575bc11f289fc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.33 + 87.0803 C5H11O+ 1 87.0804 -1.42 + 162.1274 C11H16N+ 1 162.1277 -1.95 + 238.0989 C16H14O2+ 2 238.0988 0.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0698 4352659.5 999 + 87.0803 780360.7 179 + 162.1274 1281290 294 + 238.0989 3540256.2 812 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379303.txt b/Eawag/MSBNK-Eawag-EQ00379303.txt new file mode 100644 index 0000000000..b2a5c635d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379303.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00379303 +RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3793 +CH$NAME: Butachlor +CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26ClNO2 +CH$EXACT_MASS: 311.1652068 +CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl +CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 +CH$LINK: CAS 23184-66-9 +CH$LINK: CHEBI 3230 +CH$LINK: KEGG C10931 +CH$LINK: PUBCHEM CID:31677 +CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29376 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.643 min +MS$FOCUSED_ION: BASE_PEAK 238.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9310000000-4c1436f7dcc9d1c5cc3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.76 + 57.0698 C4H9+ 1 57.0699 -1.53 + 162.1274 C11H16N+ 1 162.1277 -1.76 + 238.0987 C16H14O2+ 2 238.0988 -0.69 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0541 176859.5 38 + 57.0698 4591675.5 999 + 162.1274 1692130.6 368 + 238.0987 568556 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379304.txt b/Eawag/MSBNK-Eawag-EQ00379304.txt new file mode 100644 index 0000000000..e86490af57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379304.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00379304 +RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3793 +CH$NAME: Butachlor +CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26ClNO2 +CH$EXACT_MASS: 311.1652068 +CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl +CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 +CH$LINK: CAS 23184-66-9 +CH$LINK: CHEBI 3230 +CH$LINK: KEGG C10931 +CH$LINK: PUBCHEM CID:31677 +CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29376 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.643 min +MS$FOCUSED_ION: BASE_PEAK 238.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9300000000-92179f431c0ca905ea21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.33 + 147.104 C10H13N+ 1 147.1043 -1.84 + 162.1274 C11H16N+ 1 162.1277 -1.85 + 163.1113 C11H15O+ 1 163.1117 -2.9 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0698 3873308 999 + 147.104 465036.8 119 + 162.1274 1105351.6 285 + 163.1113 109376.7 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379305.txt b/Eawag/MSBNK-Eawag-EQ00379305.txt new file mode 100644 index 0000000000..b3caccd1d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379305.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00379305 +RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3793 +CH$NAME: Butachlor +CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26ClNO2 +CH$EXACT_MASS: 311.1652068 +CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl +CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 +CH$LINK: CAS 23184-66-9 +CH$LINK: CHEBI 3230 +CH$LINK: KEGG C10931 +CH$LINK: PUBCHEM CID:31677 +CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29376 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.975 min +MS$FOCUSED_ION: BASE_PEAK 238.0992 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52298997.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4j-8900000000-b288fcb08bfa2e6d5d3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.49 + 76.9787 C2H2ClO+ 1 76.9789 -2.19 + 90.0105 C3H5ClN+ 1 90.0105 -0.22 + 94.065 C6H8N+ 1 94.0651 -0.85 + 130.0652 C9H8N+ 1 130.0651 0.52 + 132.0807 C9H10N+ 1 132.0808 -0.49 + 134.0965 C9H12N+ 1 134.0964 0.24 + 146.0963 C10H12N+ 1 146.0964 -0.8 + 147.1042 C10H13N+ 1 147.1043 -0.57 + 162.1276 C11H16N+ 1 162.1277 -0.99 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0698 1922387.8 999 + 76.9787 62426.8 32 + 90.0105 233345.9 121 + 94.065 44893.4 23 + 130.0652 56136.7 29 + 132.0807 642096.8 333 + 134.0965 78545.6 40 + 146.0963 189014.8 98 + 147.1042 1085239.4 563 + 162.1276 293985 152 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379306.txt b/Eawag/MSBNK-Eawag-EQ00379306.txt new file mode 100644 index 0000000000..116997fa73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379306.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ00379306 +RECORD_TITLE: Butachlor; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3793 +CH$NAME: Butachlor +CH$NAME: N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26ClNO2 +CH$EXACT_MASS: 311.1652068 +CH$SMILES: CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl +CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 +CH$LINK: CAS 23184-66-9 +CH$LINK: CHEBI 3230 +CH$LINK: KEGG C10931 +CH$LINK: PUBCHEM CID:31677 +CH$LINK: INCHIKEY HKPHPIREJKHECO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29376 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.975 min +MS$FOCUSED_ION: BASE_PEAK 238.0992 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52298997.27 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053s-4900000000-15096f562f0cda7529a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.002 C3HO+ 1 53.0022 -3.7 + 55.0542 C4H7+ 1 55.0542 -0.78 + 57.0698 C4H9+ 1 57.0699 -0.63 + 90.0103 C3H5ClN+ 2 90.0105 -2.67 + 91.0542 C7H7+ 1 91.0542 -0.45 + 105.0698 C8H9+ 1 105.0699 -0.73 + 117.0573 C8H7N+ 1 117.0573 -0.1 + 118.0653 C8H8N+ 1 118.0651 1.18 + 130.0649 C9H8N+ 1 130.0651 -1.36 + 131.073 C9H9N+ 1 131.073 0.3 + 132.0807 C9H10N+ 1 132.0808 -0.37 + 146.0963 C10H12N+ 1 146.0964 -1.01 + 147.1042 C10H13N+ 1 147.1043 -0.36 + 162.1273 C11H16N+ 1 162.1277 -2.68 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.002 23827.2 23 + 55.0542 87840.7 86 + 57.0698 812102.3 799 + 90.0103 141443.8 139 + 91.0542 63192.4 62 + 105.0698 62367.2 61 + 117.0573 160134.6 157 + 118.0653 128612 126 + 130.0649 66783 65 + 131.073 57525 56 + 132.0807 1015257.3 999 + 146.0963 161482.2 158 + 147.1042 402064.8 395 + 162.1273 42787.3 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379501.txt b/Eawag/MSBNK-Eawag-EQ00379501.txt new file mode 100644 index 0000000000..b21a0f3c8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379501.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00379501 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0109000000-5362c5a851cb51aa442b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.066 C8H8N3O+ 1 162.0662 -1.39 + 286.041 C10H13N3O3PS+ 1 286.041 0.11 + 314.0721 C12H17N3O3PS+ 1 314.0723 -0.62 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 162.066 26616758 118 + 286.041 12101187 53 + 314.0721 224786656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379502.txt b/Eawag/MSBNK-Eawag-EQ00379502.txt new file mode 100644 index 0000000000..4f5e37b8c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379502.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00379502 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-4a1287f5a66fae2d58c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.9612 H4O3PS+ 1 114.9613 -1.45 + 124.982 C2H6O2PS+ 1 124.9821 -0.57 + 162.0659 C8H8N3O+ 1 162.0662 -1.67 + 178.0429 C8H8N3S+ 1 178.0433 -2.45 + 190.0975 C10H12N3O+ 1 190.0975 -0.03 + 286.0406 C10H13N3O3PS+ 1 286.041 -1.39 + 314.0721 C12H17N3O3PS+ 1 314.0723 -0.43 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 114.9612 5172459 26 + 124.982 3212840.5 16 + 162.0659 194749952 999 + 178.0429 9619187 49 + 190.0975 4502187.5 23 + 286.0406 9463264 48 + 314.0721 19264404 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379503.txt b/Eawag/MSBNK-Eawag-EQ00379503.txt new file mode 100644 index 0000000000..00a1406708 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379503.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00379503 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-9d45c3182aab3f045f87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9507 H2O2PS+ 1 96.9508 -1.13 + 114.9612 H4O3PS+ 1 114.9613 -0.98 + 119.0603 C7H7N2+ 2 119.0604 -0.66 + 124.982 C2H6O2PS+ 1 124.9821 -0.27 + 162.066 C8H8N3O+ 1 162.0662 -1.3 + 178.0432 C8H8N3S+ 1 178.0433 -0.99 + 190.097 C10H12N3O+ 1 190.0975 -2.76 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 96.9507 13120716 74 + 114.9612 16125263 91 + 119.0603 11480348 65 + 124.982 4905740 27 + 162.066 176057136 999 + 178.0432 11682766 66 + 190.097 2287516.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379504.txt b/Eawag/MSBNK-Eawag-EQ00379504.txt new file mode 100644 index 0000000000..bf9c127a7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379504.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00379504 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-c670f7f5ac6653593f72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0493 C6H6N+ 1 92.0495 -2.36 + 96.9507 H2O2PS+ 1 96.9508 -0.58 + 114.9612 H4O3PS+ 1 114.9613 -1.05 + 119.0603 C7H7N2+ 2 119.0604 -0.92 + 120.068 C7H8N2+ 2 120.0682 -1.94 + 145.0394 C8H5N2O+ 2 145.0396 -1.76 + 162.066 C8H8N3O+ 1 162.0662 -1.3 + 178.0432 C8H8N3S+ 1 178.0433 -0.73 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 92.0493 3996576 32 + 96.9507 26152328 211 + 114.9612 25287728 204 + 119.0603 46116356 373 + 120.068 4248557 34 + 145.0394 3028778.8 24 + 162.066 123252640 999 + 178.0432 7818667 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379505.txt b/Eawag/MSBNK-Eawag-EQ00379505.txt new file mode 100644 index 0000000000..d5859ebddf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379505.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00379505 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03xr-2900000000-ecf0033cb856c26766dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.89 + 77.0384 C6H5+ 1 77.0386 -1.94 + 92.0494 C6H6N+ 2 92.0495 -1.12 + 93.057 C6H7N+ 1 93.0573 -2.75 + 95.0489 C6H7O+ 1 95.0491 -2.96 + 96.9507 H2O2PS+ 1 96.9508 -0.66 + 104.0495 C7H6N+ 2 104.0495 0.1 + 105.0446 C6H5N2+ 2 105.0447 -1.49 + 114.9612 H4O3PS+ 1 114.9613 -0.98 + 119.0602 C7H7N2+ 2 119.0604 -1.18 + 120.068 C7H8N2+ 2 120.0682 -1.56 + 145.0395 C8H5N2O+ 2 145.0396 -0.71 + 162.066 C8H8N3O+ 1 162.0662 -1.3 + 178.043 C8H8N3S+ 1 178.0433 -2.1 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0385 2039612 26 + 77.0384 4182022.2 53 + 92.0494 19302082 247 + 93.057 1085290.1 13 + 95.0489 2378320.5 30 + 96.9507 33412116 429 + 104.0495 3918367.2 50 + 105.0446 1343784.8 17 + 114.9612 30737642 394 + 119.0602 77758928 999 + 120.068 10974348 140 + 145.0395 5894430.5 75 + 162.066 56964456 731 + 178.043 3901399.8 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379506.txt b/Eawag/MSBNK-Eawag-EQ00379506.txt new file mode 100644 index 0000000000..f39da97609 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379506.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00379506 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02td-6900000000-49c0219c7b092765d2e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9787 H2O2P+ 1 64.9787 0.29 + 65.0385 C5H5+ 1 65.0386 -1.6 + 77.0385 C6H5+ 1 77.0386 -1.35 + 78.9401 OPS+ 1 78.9402 -1.18 + 92.0494 C6H6N+ 2 92.0495 -0.95 + 93.0573 C6H7N+ 2 93.0573 0.44 + 95.0491 C6H7O+ 2 95.0491 -0.96 + 96.9507 H2O2PS+ 1 96.9508 -0.97 + 104.0496 C7H6N+ 2 104.0495 0.84 + 105.0446 C6H5N2+ 2 105.0447 -1.06 + 110.06 C6H8NO+ 2 110.06 -0.05 + 114.9612 H4O3PS+ 1 114.9613 -1.25 + 119.0602 C7H7N2+ 2 119.0604 -1.05 + 120.068 C7H8N2+ 2 120.0682 -1.63 + 145.0395 C8H5N2O+ 2 145.0396 -1.02 + 162.066 C8H8N3O+ 1 162.0662 -1.39 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 64.9787 1766156.9 33 + 65.0385 7780806 147 + 77.0385 8784942 166 + 78.9401 1860668.5 35 + 92.0494 30462346 578 + 93.0573 3644972.2 69 + 95.0491 5266627 100 + 96.9507 29008142 550 + 104.0496 5721805 108 + 105.0446 3582557.5 68 + 110.06 1088463.8 20 + 114.9612 24741136 469 + 119.0602 52603112 999 + 120.068 7385241 140 + 145.0395 4389593.5 83 + 162.066 15806050 300 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379507.txt b/Eawag/MSBNK-Eawag-EQ00379507.txt new file mode 100644 index 0000000000..73ffd3448d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379507.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00379507 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02td-9300000000-ce4374eaaaba99da51b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.3 + 53.0387 C4H5+ 2 53.0386 1.96 + 64.9787 H2O2P+ 1 64.9787 -0.53 + 65.0385 C5H5+ 1 65.0386 -0.89 + 77.0385 C6H5+ 2 77.0386 -0.36 + 78.9402 OPS+ 1 78.9402 -0.6 + 92.0494 C6H6N+ 2 92.0495 -0.87 + 93.0573 C6H7N+ 2 93.0573 -0.29 + 95.0491 C6H7O+ 2 95.0491 -0.72 + 96.9507 H2O2PS+ 1 96.9508 -0.58 + 103.0416 C7H5N+ 2 103.0417 -0.02 + 104.0494 C7H6N+ 2 104.0495 -0.26 + 105.0447 C6H5N2+ 2 105.0447 -0.62 + 114.9613 H4O3PS+ 1 114.9613 -0.58 + 119.0603 C7H7N2+ 2 119.0604 -0.73 + 120.0682 C7H8N2+ 2 120.0682 -0.29 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0229 2678166.2 91 + 53.0387 695481.8 23 + 64.9787 9016537 308 + 65.0385 29183004 999 + 77.0385 15700460 537 + 78.9402 5822113 199 + 92.0494 24247828 830 + 93.0573 10961557 375 + 95.0491 8261363 282 + 96.9507 19399126 664 + 103.0416 1373316 47 + 104.0494 5990901 205 + 105.0447 5325401 182 + 114.9613 18040814 617 + 119.0603 16083153 550 + 120.0682 1110469.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379508.txt b/Eawag/MSBNK-Eawag-EQ00379508.txt new file mode 100644 index 0000000000..a105c7d395 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379508.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00379508 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02vi-9100000000-29c9311adb4842526280 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.05 + 64.9786 H2O2P+ 1 64.9787 -0.88 + 65.0385 C5H5+ 1 65.0386 -0.89 + 66.0464 C5H6+ 1 66.0464 -0.74 + 77.0385 C6H5+ 2 77.0386 -0.65 + 78.9402 OPS+ 1 78.9402 -0.6 + 92.0494 C6H6N+ 2 92.0495 -1.03 + 93.0572 C6H7N+ 2 93.0573 -0.62 + 95.049 C6H7O+ 2 95.0491 -1.6 + 96.9507 H2O2PS+ 1 96.9508 -0.19 + 103.0418 C7H5N+ 2 103.0417 1.01 + 104.0493 C7H6N+ 2 104.0495 -1.51 + 105.0447 C6H5N2+ 2 105.0447 -0.62 + 114.9612 H4O3PS+ 1 114.9613 -1.11 + 119.0603 C7H7N2+ 2 119.0604 -0.73 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 10598849 312 + 64.9786 18217066 537 + 65.0385 33832712 999 + 66.0464 2577259.8 76 + 77.0385 15943314 470 + 78.9402 8448778 249 + 92.0494 7105718.5 209 + 93.0572 9324649 275 + 95.049 7034921 207 + 96.9507 9425722 278 + 103.0418 1032247.8 30 + 104.0493 3646842 107 + 105.0447 3444526.5 101 + 114.9612 9235223 272 + 119.0603 5147466 151 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379509.txt b/Eawag/MSBNK-Eawag-EQ00379509.txt new file mode 100644 index 0000000000..421e949f7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379509.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00379509 +RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3795 +CH$NAME: Triazophos +CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N3O3PS +CH$EXACT_MASS: 313.064999 +CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 +CH$LINK: CAS 24017-47-8 +CH$LINK: CHEBI 38963 +CH$LINK: KEGG C18657 +CH$LINK: PUBCHEM CID:32184 +CH$LINK: INCHIKEY AMFGTOFWMRQMEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29847 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.744 min +MS$FOCUSED_ION: BASE_PEAK 314.072 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0i29-9000000000-21377442ce2013335d5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.59 + 51.0229 C4H3+ 1 51.0229 -0.38 + 64.9787 H2O2P+ 1 64.9787 -0.41 + 65.0385 C5H5+ 1 65.0386 -0.42 + 66.0463 C5H6+ 1 66.0464 -1.55 + 77.0386 C6H5+ 2 77.0386 -0.06 + 78.9402 OPS+ 1 78.9402 -0.12 + 93.0573 C6H7N+ 2 93.0573 0.12 + 95.0492 C6H7O+ 2 95.0491 0.41 + 96.9507 H2O2PS+ 1 96.9508 -0.66 + 105.0445 C6H5N2+ 1 105.0447 -2.15 + 114.9612 H4O3PS+ 1 114.9613 -1.45 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0151 2930062.8 133 + 51.0229 14293528 650 + 64.9787 17331160 789 + 65.0385 21940434 999 + 66.0463 3013961 137 + 77.0386 8143891.5 370 + 78.9402 5704621 259 + 93.0573 4664442.5 212 + 95.0492 4765430.5 216 + 96.9507 2940223.2 133 + 105.0445 1688967.5 76 + 114.9612 3679489.2 167 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379901.txt b/Eawag/MSBNK-Eawag-EQ00379901.txt new file mode 100644 index 0000000000..1359b98b65 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379901.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00379901 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-0009000000-577ffdbd403a09c7704a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.864 C6H6BrClO3PS+ 1 302.8642 -0.47 + 330.8956 C8H10BrClO3PS+ 1 330.8955 0.46 + 344.9111 C9H12BrClO3PS+ 1 344.9111 -0.16 + 372.9424 C11H16BrClO3PS+ 1 372.9424 -0.12 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 302.864 9731539 251 + 330.8956 5122864.5 132 + 344.9111 25398862 655 + 372.9424 38687616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379902.txt b/Eawag/MSBNK-Eawag-EQ00379902.txt new file mode 100644 index 0000000000..1be14a2d8a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379902.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00379902 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0009000000-253bf5ed92367a589fe2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.9611 H4O3PS+ 2 114.9613 -2.38 + 187.9686 C6H5O3PS+ 2 187.9692 -2.71 + 206.9206 C6H5BrClO+ 2 206.9207 -0.34 + 222.8975 C5H5BrOPS+ 2 222.8977 -0.87 + 302.8639 C6H6BrClO3PS+ 1 302.8642 -0.97 + 330.8949 C8H10BrClO3PS+ 1 330.8955 -1.57 + 344.911 C9H12BrClO3PS+ 1 344.9111 -0.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 114.9611 655161.5 11 + 187.9686 584868.9 10 + 206.9206 830684.6 15 + 222.8975 891420.6 16 + 302.8639 55253360 999 + 330.8949 1448578.9 26 + 344.911 5964605.5 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379903.txt b/Eawag/MSBNK-Eawag-EQ00379903.txt new file mode 100644 index 0000000000..80209e1685 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379903.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00379903 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1449000000-11e0ccfd9f95176d8538 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9507 H2O2PS+ 2 96.9508 -1.13 + 114.9611 H4O3PS+ 2 114.9613 -1.71 + 128.0021 C5H5O2P+ 2 128.0022 -0.2 + 143.9793 C5H5OPS+ 2 143.9793 -0.01 + 186.9386 C6H4BrO2+ 2 186.9389 -1.88 + 187.9687 C6H5O3PS+ 2 187.9692 -2.54 + 205.935 C6H4ClO2PS+ 2 205.9353 -1.46 + 220.882 C5H3BrOPS+ 2 220.882 -0.26 + 222.8975 C5H5BrOPS+ 2 222.8977 -0.8 + 222.9372 C6H5ClO3PS+ 1 222.938 -3.67 + 223.9457 C6H6ClO3PS+ 2 223.9458 -0.62 + 266.8873 C6H5BrO3PS+ 2 266.8875 -0.67 + 268.8761 C6H4BrClO3P+ 1 268.8764 -1.31 + 284.8535 C6H4BrClO2PS+ 1 284.8536 -0.48 + 302.8638 C6H6BrClO3PS+ 1 302.8642 -1.07 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 96.9507 3187393 144 + 114.9611 3134043.8 141 + 128.0021 1896289.5 85 + 143.9793 3909267.8 176 + 186.9386 1016507.6 45 + 187.9687 1901859.1 86 + 205.935 466915.1 21 + 220.882 2661826.5 120 + 222.8975 4195413 189 + 222.9372 723872.4 32 + 223.9457 776978.2 35 + 266.8873 703274 31 + 268.8761 1096202.8 49 + 284.8535 1488373.9 67 + 302.8638 22089230 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379904.txt b/Eawag/MSBNK-Eawag-EQ00379904.txt new file mode 100644 index 0000000000..cfb64cc2c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379904.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00379904 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-020d-1931000000-a2f5f952601b8d5820e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9507 H2O2PS+ 2 96.9508 -0.26 + 98.9842 CH4ClO3+ 1 98.9843 -1.49 + 114.9612 H4O3PS+ 2 114.9613 -0.92 + 128.0022 C5H5O2P+ 2 128.0022 0.64 + 143.9793 C5H5OPS+ 2 143.9793 0.1 + 158.9443 C5H4BrO+ 1 158.944 1.76 + 158.967 C6H4ClOS+ 2 158.9666 2.89 + 186.9387 C6H4BrO2+ 2 186.9389 -0.98 + 187.9691 C6H5O3PS+ 2 187.9692 -0.03 + 205.9126 C6H4BrClO+ 2 205.9129 -1.27 + 205.9353 C6H4ClO2PS+ 2 205.9353 -0.06 + 206.9207 C6H5BrClO+ 2 206.9207 -0.04 + 220.8819 C5H3BrOPS+ 2 220.882 -0.46 + 222.898 C6H5BrClS+ 2 222.8978 0.6 + 222.9375 C6H5ClO3PS+ 1 222.938 -2.1 + 250.9102 C7H5BrClO3+ 1 250.9105 -1.37 + 268.8762 C6H4BrClO3P+ 1 268.8764 -0.74 + 302.8637 C6H6BrClO3PS+ 1 302.8642 -1.57 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 96.9507 4905674 548 + 98.9842 304064.4 34 + 114.9612 5212042 582 + 128.0022 8932107 999 + 143.9793 8091006.5 904 + 158.9443 459622.9 51 + 158.967 343578.7 38 + 186.9387 4547509.5 508 + 187.9691 1422091.9 159 + 205.9126 380047.5 42 + 205.9353 912079.2 102 + 206.9207 2269043.8 253 + 220.8819 4060685.5 454 + 222.898 1399349.4 156 + 222.9375 704193.1 78 + 250.9102 451552.2 50 + 268.8762 849784.9 95 + 302.8637 3652768.5 408 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379905.txt b/Eawag/MSBNK-Eawag-EQ00379905.txt new file mode 100644 index 0000000000..16c3c713ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379905.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00379905 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-1910000000-5e0bc54c07af1ea22e3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9453 PS+ 1 62.9453 0.88 + 64.9788 H2O2P+ 2 64.9787 2.05 + 78.94 OPS+ 2 78.9402 -2.05 + 96.9507 H2O2PS+ 2 96.9508 -0.89 + 114.9612 H4O3PS+ 2 114.9613 -1.11 + 128.0022 C5H5O2P+ 2 128.0022 0.04 + 143.9793 C5H5OPS+ 2 143.9793 -0.22 + 158.9441 C5H4BrO+ 1 158.944 0.7 + 174.9207 C5H4BrS+ 1 174.9212 -2.84 + 186.9387 C6H4BrO2+ 2 186.9389 -1.39 + 187.9692 C6H5O3PS+ 2 187.9692 0.22 + 202.9163 C6H4BrOS+ 1 202.9161 1.14 + 204.9046 C5H3BrO2P+ 2 204.9049 -1.34 + 205.9356 C6H4ClO2PS+ 2 205.9353 1.72 + 220.882 C5H3BrOPS+ 2 220.882 -0.12 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 62.9453 305248.3 23 + 64.9788 303421.6 22 + 78.94 242987.8 18 + 96.9507 5571788.5 419 + 114.9612 5533615 417 + 128.0022 13256532 999 + 143.9793 9021971 679 + 158.9441 2526043.5 190 + 174.9207 250380.1 18 + 186.9387 4418040 332 + 187.9692 1213346.9 91 + 202.9163 435642.7 32 + 204.9046 1559548.2 117 + 205.9356 808883.5 60 + 220.882 2721390.8 205 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379906.txt b/Eawag/MSBNK-Eawag-EQ00379906.txt new file mode 100644 index 0000000000..ca72f5fd96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379906.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00379906 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-2900000000-7b57edc4920a6776f54c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9454 PS+ 1 62.9453 1.66 + 64.9785 H2O2P+ 1 64.9787 -2.64 + 78.9401 OPS+ 2 78.9402 -0.89 + 96.0028 C5H4S+ 1 96.0028 -0.03 + 96.9507 H2O2PS+ 2 96.9508 -0.74 + 98.9844 CH4ClO3+ 1 98.9843 0.67 + 100.0076 C5H5Cl+ 2 100.0074 1.36 + 109.0106 C6H5S+ 1 109.0106 -0.72 + 114.9612 H4O3PS+ 2 114.9613 -0.85 + 128.0022 C5H5O2P+ 2 128.0022 0.16 + 143.9794 C5H5OPS+ 2 143.9793 0.31 + 158.9438 C5H4BrO+ 2 158.944 -1.12 + 174.921 C5H4BrS+ 1 174.9212 -0.83 + 176.9102 C4H3BrOP+ 2 176.9099 1.47 + 185.913 C6H3BrS+ 1 185.9133 -1.78 + 186.939 C6H4BrO2+ 1 186.9389 0.65 + 204.9044 C5H3BrO2P+ 2 204.9049 -2.46 + 205.9126 C6H4BrClO+ 2 205.9129 -1.04 + 220.8819 C5H3BrOPS+ 2 220.882 -0.33 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 62.9454 354173.8 29 + 64.9785 815490.8 66 + 78.9401 654164.4 53 + 96.0028 385205 31 + 96.9507 4412953 361 + 98.9844 509810 41 + 100.0076 482151.9 39 + 109.0106 570538.4 46 + 114.9612 4454679.5 365 + 128.0022 12186755 999 + 143.9794 5723538 469 + 158.9438 4174032 342 + 174.921 403051.1 33 + 176.9102 1684069.6 138 + 185.913 271455.6 22 + 186.939 1801743.6 147 + 204.9044 654836 53 + 205.9126 721457.9 59 + 220.8819 891546.7 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379907.txt b/Eawag/MSBNK-Eawag-EQ00379907.txt new file mode 100644 index 0000000000..9ce07d715e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379907.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00379907 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08i0-9800000000-2fdcd66df4a1dbfbc21a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.44 + 52.0308 C4H4+ 1 52.0308 1.44 + 63.0229 C5H3+ 1 63.0229 -0.12 + 64.0307 C5H4+ 1 64.0308 -0.93 + 64.9787 H2O2P+ 2 64.9787 -0.06 + 65.0386 C5H5+ 1 65.0386 0.16 + 74.0152 C6H2+ 1 74.0151 1.19 + 78.9402 OPS+ 2 78.9402 -0.31 + 92.0257 C6H4O+ 1 92.0257 0.02 + 96.0029 C5H4S+ 1 96.0028 0.77 + 96.9507 H2O2PS+ 2 96.9508 -0.5 + 98.9844 CH4ClO3+ 1 98.9843 0.28 + 100.0074 C5H5Cl+ 2 100.0074 -0.09 + 108.0028 C6H4S+ 1 108.0028 -0.22 + 109.0105 C6H5S+ 1 109.0106 -1.7 + 114.9612 H4O3PS+ 2 114.9613 -1.51 + 116.9335 C3H2Br+ 1 116.9334 0.88 + 130.9488 C4H4Br+ 2 130.9491 -2.05 + 158.9439 C5H4BrO+ 2 158.944 -0.84 + 176.91 C4H3BrOP+ 2 176.9099 0.18 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.0229 472012.1 162 + 52.0308 343402.3 118 + 63.0229 1097423.9 378 + 64.0307 1335905.5 461 + 64.9787 2893107 999 + 65.0386 1124572.5 388 + 74.0152 315987.9 109 + 78.9402 1419501.2 490 + 92.0257 987601.8 341 + 96.0029 831528.9 287 + 96.9507 2245957.8 775 + 98.9844 517039.3 178 + 100.0074 1716094 592 + 108.0028 506830.7 175 + 109.0105 1669178 576 + 114.9612 2476811.8 855 + 116.9335 342884.4 118 + 130.9488 847713.4 292 + 158.9439 2773589.5 957 + 176.91 2132820.8 736 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379908.txt b/Eawag/MSBNK-Eawag-EQ00379908.txt new file mode 100644 index 0000000000..413e2756bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379908.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00379908 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9200000000-94eaf2ea88c8bb1ed752 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.32 + 51.0228 C4H3+ 1 51.0229 -2.02 + 52.0308 C4H4+ 1 52.0308 0.93 + 63.0229 C5H3+ 1 63.0229 -0.72 + 64.0307 C5H4+ 1 64.0308 -0.69 + 64.9786 H2O2P+ 2 64.9787 -0.76 + 65.0385 C5H5+ 1 65.0386 -0.89 + 68.9794 C3HS+ 1 68.9793 0.9 + 69.9873 C3H2S+ 1 69.9872 2.12 + 74.015 C6H2+ 1 74.0151 -0.77 + 75.0229 C6H3+ 1 75.0229 -0.73 + 78.9402 OPS+ 2 78.9402 -0.31 + 92.0255 C6H4O+ 1 92.0257 -1.3 + 96.0028 C5H4S+ 1 96.0028 -0.19 + 96.9506 H2O2PS+ 2 96.9508 -1.6 + 100.0074 C5H5Cl+ 2 100.0074 0.14 + 106.995 C6H3S+ 1 106.995 0.43 + 108.003 C6H4S+ 1 108.0028 1.75 + 109.0106 C6H5S+ 1 109.0106 -0.58 + 109.9919 C5H3OP+ 2 109.9916 2.32 + 116.9336 C3H2Br+ 1 116.9334 1.54 + 126.8948 CHBrCl+ 2 126.8945 2.7 + 130.9492 C4H4Br+ 1 130.9491 0.86 + 141.9638 C6H3ClS+ 2 141.9639 -0.04 + 158.9438 C5H4BrO+ 2 158.944 -1.41 + 176.9096 C4H3BrOP+ 2 176.9099 -2.15 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 50.0151 288116.3 69 + 51.0228 780248.2 188 + 52.0308 460109.1 111 + 63.0229 4127498.8 999 + 64.0307 2168619 524 + 64.9786 3393805.8 821 + 65.0385 2170067.5 525 + 68.9794 434152.8 105 + 69.9873 168579.5 40 + 74.015 1186025.4 287 + 75.0229 1592222.8 385 + 78.9402 1401564.4 339 + 92.0255 747549.1 180 + 96.0028 427568.5 103 + 96.9506 1218022.6 294 + 100.0074 1150902.2 278 + 106.995 564237.6 136 + 108.003 339452.9 82 + 109.0106 802382.3 194 + 109.9919 355628.3 86 + 116.9336 600168.5 145 + 126.8948 423516.5 102 + 130.9492 394925.3 95 + 141.9638 469900.6 113 + 158.9438 656541.8 158 + 176.9096 791711.4 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ00379909.txt b/Eawag/MSBNK-Eawag-EQ00379909.txt new file mode 100644 index 0000000000..892eb58f25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00379909.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00379909 +RECORD_TITLE: Profenofos; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3799 +CH$NAME: Profenofos +CH$NAME: 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15BrClO3PS +CH$EXACT_MASS: 371.9351418 +CH$SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl +CH$IUPAC: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 +CH$LINK: CAS 41198-08-7 +CH$LINK: CHEBI 38845 +CH$LINK: KEGG C18404 +CH$LINK: PUBCHEM CID:38779 +CH$LINK: INCHIKEY QYMMJNLHFKGANY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35529 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-401 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.098 min +MS$FOCUSED_ION: BASE_PEAK 374.9398 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.9424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-b6c7399a10e6b1e09aa5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.08 + 51.023 C4H3+ 1 51.0229 0.52 + 52.0307 C4H4+ 1 52.0308 -0.69 + 63.0229 C5H3+ 1 63.0229 -0.3 + 64.0307 C5H4+ 1 64.0308 -0.57 + 64.9787 H2O2P+ 2 64.9787 -0.18 + 65.0386 C5H5+ 1 65.0386 -0.31 + 68.9793 C3HS+ 1 68.9793 0.02 + 72.9839 C3H2Cl+ 2 72.984 -0.09 + 74.0151 C6H2+ 1 74.0151 0.05 + 75.0229 C6H3+ 1 75.0229 -0.32 + 78.9403 OPS+ 2 78.9402 0.75 + 96.9506 H2O2PS+ 2 96.9508 -1.21 + 100.0076 C5H5Cl+ 2 100.0074 1.36 + 106.9953 C6H3S+ 1 106.995 3.07 + 109.0109 C6H5S+ 1 109.0106 2.57 + 116.9332 C3H2Br+ 1 116.9334 -1.92 + 126.8946 CHBrCl+ 2 126.8945 0.84 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0152 509817.8 89 + 51.023 821246 144 + 52.0307 341207 60 + 63.0229 5663956 999 + 64.0307 1199929.6 211 + 64.9787 2933214.2 517 + 65.0386 1936168.4 341 + 68.9793 708064.7 124 + 72.9839 673572 118 + 74.0151 2092269.2 369 + 75.0229 2100573 370 + 78.9403 980842.9 172 + 96.9506 286050.8 50 + 100.0076 474305.4 83 + 106.9953 383498.5 67 + 109.0109 245645.3 43 + 116.9332 432990.6 76 + 126.8946 343549.5 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ00380701.txt b/Eawag/MSBNK-Eawag-EQ00380701.txt new file mode 100644 index 0000000000..a3246d124c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00380701.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00380701 +RECORD_TITLE: Acetylcedrene; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3807 +CH$NAME: Acetylcedrene +CH$NAME: Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)- +CH$NAME: 1-(2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26O +CH$EXACT_MASS: 246.1983655 +CH$SMILES: CC1CCC2C13CC(C2(C)C)C(=C(C3)C(=O)C)C +CH$IUPAC: InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3 +CH$LINK: CAS 6883-66-5 +CH$LINK: PUBCHEM CID:107065 +CH$LINK: INCHIKEY YBUIAJZFOGJGLJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 96341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-273 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.042 min +MS$FOCUSED_ION: BASE_PEAK 247.2055 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-76cf562941f7955071d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 229.1953 C17H25+ 1 229.1951 1.15 + 247.2056 C17H27O+ 1 247.2056 -0.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 229.1953 4630589 40 + 247.2056 113014104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00380702.txt b/Eawag/MSBNK-Eawag-EQ00380702.txt new file mode 100644 index 0000000000..7980b6a6f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00380702.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ00380702 +RECORD_TITLE: Acetylcedrene; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3807 +CH$NAME: Acetylcedrene +CH$NAME: Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)- +CH$NAME: 1-(2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl)ethanone +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26O +CH$EXACT_MASS: 246.1983655 +CH$SMILES: CC1CCC2C13CC(C2(C)C)C(=C(C3)C(=O)C)C +CH$IUPAC: InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3 +CH$LINK: CAS 6883-66-5 +CH$LINK: PUBCHEM CID:107065 +CH$LINK: INCHIKEY YBUIAJZFOGJGLJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 96341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-273 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.042 min +MS$FOCUSED_ION: BASE_PEAK 247.2055 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0590000000-cbbdac50d8e55456e986 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 1.04 + 71.0492 C4H7O+ 1 71.0491 0.22 + 81.0699 C6H9+ 1 81.0699 0.35 + 95.0855 C7H11+ 1 95.0855 -0.32 + 107.0858 C8H11+ 1 107.0855 2.58 + 109.1013 C8H13+ 1 109.1012 0.69 + 119.0855 C9H11+ 1 119.0855 -0.01 + 121.1013 C9H13+ 1 121.1012 1.04 + 123.0805 C8H11O+ 1 123.0804 0.57 + 123.1169 C9H15+ 1 123.1168 0.5 + 133.1014 C10H13+ 1 133.1012 1.31 + 135.0804 C9H11O+ 1 135.0804 -0.61 + 135.1163 C10H15+ 1 135.1168 -3.83 + 147.1167 C11H15+ 1 147.1168 -0.82 + 149.1324 C11H17+ 1 149.1325 -0.73 + 151.1115 C10H15O+ 1 151.1117 -1.6 + 159.1168 C12H15+ 1 159.1168 -0.47 + 163.1118 C11H15O+ 1 163.1117 0.47 + 173.1325 C13H17+ 1 173.1325 0.12 + 175.1479 C13H19+ 1 175.1481 -1.57 + 177.1274 C12H17O+ 1 177.1274 0.1 + 177.1634 C13H21+ 1 177.1638 -2.1 + 187.148 C14H19+ 1 187.1481 -0.55 + 189.1635 C14H21+ 1 189.1638 -1.2 + 191.1429 C13H19O+ 1 191.143 -0.76 + 203.1798 C15H23+ 1 203.1794 1.89 + 229.1951 C17H25+ 1 229.1951 0.02 + 247.2056 C17H27O+ 1 247.2056 0.01 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 69.0699 971286.7 15 + 71.0492 752318.2 11 + 81.0699 768137 11 + 95.0855 1318126.4 20 + 107.0858 1053707.5 16 + 109.1013 1634537.8 25 + 119.0855 1173445.9 18 + 121.1013 1940980.8 29 + 123.0805 4593046 70 + 123.1169 1510199.5 23 + 133.1014 1858347.2 28 + 135.0804 2651773.8 40 + 135.1163 1136967 17 + 147.1167 2161306.8 33 + 149.1324 2438157.5 37 + 151.1115 897703.7 13 + 159.1168 2622651 40 + 163.1118 4650369.5 71 + 173.1325 3619300.5 55 + 175.1479 2120133 32 + 177.1274 2807082 43 + 177.1634 2909772.5 44 + 187.148 1642644.5 25 + 189.1635 4000282.2 61 + 191.1429 2832870.5 43 + 203.1798 1656937.2 25 + 229.1951 17491700 270 + 247.2056 64649916 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381201.txt b/Eawag/MSBNK-Eawag-EQ00381201.txt new file mode 100644 index 0000000000..0b5dbede7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00381201 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-d56e0d68775d6c7a1648 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 238.0266 C11H9ClNO3+ 1 238.0265 0.06 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 238.0266 85730064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381202.txt b/Eawag/MSBNK-Eawag-EQ00381202.txt new file mode 100644 index 0000000000..3af433214a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381202.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00381202 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0190000000-fcf11f2070cb009951c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.44 + 179.0132 C9H6ClNO+ 2 179.0132 -0.15 + 192.0211 C10H7ClNO+ 2 192.0211 0.16 + 220.0161 C11H7ClNO2+ 2 220.016 0.41 + 238.0266 C11H9ClNO3+ 1 238.0265 0.18 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 3838729.2 26 + 179.0132 10316262 71 + 192.0211 18211806 125 + 220.0161 4965518.5 34 + 238.0266 144497136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381203.txt b/Eawag/MSBNK-Eawag-EQ00381203.txt new file mode 100644 index 0000000000..faadc558f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381203.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00381203 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0920000000-93cc48bec6450f70b4c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.78 + 179.0132 C9H6ClNO+ 2 179.0132 0.02 + 192.0211 C10H7ClNO+ 2 192.0211 -0.08 + 220.0161 C11H7ClNO2+ 2 220.016 0.48 + 238.0266 C11H9ClNO3+ 1 238.0265 0.18 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 7228633.5 96 + 179.0132 54117856 721 + 192.0211 74937760 999 + 220.0161 3714603 49 + 238.0266 35575368 474 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381204.txt b/Eawag/MSBNK-Eawag-EQ00381204.txt new file mode 100644 index 0000000000..2745e28a9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381204.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00381204 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0900000000-b09c401a4d922ab3c2d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.78 + 151.0185 C8H6ClN+ 2 151.0183 1.28 + 162.0105 C9H5ClN+ 2 162.0105 -0.3 + 179.0133 C9H6ClNO+ 2 179.0132 0.19 + 180.021 C9H7ClNO+ 2 180.0211 -0.13 + 192.0211 C10H7ClNO+ 2 192.0211 0.08 + 238.0267 C11H9ClNO3+ 1 238.0265 0.82 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 7392174 98 + 151.0185 2579102.5 34 + 162.0105 1052565.1 14 + 179.0133 73014496 973 + 180.021 1679793.2 22 + 192.0211 74891632 999 + 238.0267 2869570.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381205.txt b/Eawag/MSBNK-Eawag-EQ00381205.txt new file mode 100644 index 0000000000..b51cd806e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381205.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00381205 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-0900000000-c853374c10834b81cfd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.38 + 127.0415 C9H5N+ 1 127.0417 -0.85 + 128.0496 C9H6N+ 1 128.0495 1.21 + 144.0445 C9H6NO+ 1 144.0444 0.79 + 151.0184 C8H6ClN+ 2 151.0183 0.47 + 162.0105 C9H5ClN+ 2 162.0105 0.17 + 164.0261 C9H7ClN+ 2 164.0262 -0.36 + 178.0053 C9H5ClNO+ 2 178.0054 -0.51 + 179.0132 C9H6ClNO+ 2 179.0132 0.02 + 180.021 C9H7ClNO+ 2 180.0211 -0.22 + 191.014 C10H6ClNO+ 1 191.0132 3.9 + 192.0211 C10H7ClNO+ 2 192.0211 -0.08 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 57.0699 5111655.5 84 + 127.0415 1110735.9 18 + 128.0496 1285154.4 21 + 144.0445 660139.8 10 + 151.0184 19028104 314 + 162.0105 7856404 129 + 164.0261 2634335.8 43 + 178.0053 870467.2 14 + 179.0132 60434172 999 + 180.021 5866722 96 + 191.014 696927.4 11 + 192.0211 47288296 781 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381206.txt b/Eawag/MSBNK-Eawag-EQ00381206.txt new file mode 100644 index 0000000000..bf4ac5460e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381206.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00381206 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0900000000-5403db1a1c56159b0044 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.51 + 89.0386 C7H5+ 1 89.0386 -0.19 + 116.0496 C8H6N+ 1 116.0495 0.91 + 126.034 C9H4N+ 1 126.0338 1.06 + 127.0417 C9H5N+ 1 127.0417 0.53 + 128.0494 C9H6N+ 1 128.0495 -0.58 + 129.057 C9H7N+ 1 129.0573 -2.68 + 134.0602 C8H8NO+ 1 134.06 0.98 + 144.0445 C9H6NO+ 1 144.0444 0.58 + 151.0184 C8H6ClN+ 2 151.0183 0.57 + 162.0105 C9H5ClN+ 2 162.0105 0.08 + 163.0183 C9H6ClN+ 2 163.0183 -0.28 + 164.026 C9H7ClN+ 2 164.0262 -0.64 + 178.0053 C9H5ClNO+ 2 178.0054 -0.68 + 179.0133 C9H6ClNO+ 2 179.0132 0.11 + 180.0211 C9H7ClNO+ 2 180.0211 -0.05 + 191.0136 C10H6ClNO+ 2 191.0132 1.74 + 192.0211 C10H7ClNO+ 2 192.0211 0 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.0699 2964360.2 77 + 89.0386 654242.6 17 + 116.0496 892696.7 23 + 126.034 1096813 28 + 127.0417 5275862 138 + 128.0494 1737165.1 45 + 129.057 695688.3 18 + 134.0602 3081844 80 + 144.0445 2746975 72 + 151.0184 38084476 999 + 162.0105 11790569 309 + 163.0183 1661513.9 43 + 164.026 1939296.9 50 + 178.0053 1103879.1 28 + 179.0133 27936308 732 + 180.0211 6096323.5 159 + 191.0136 414177 10 + 192.0211 15121220 396 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381207.txt b/Eawag/MSBNK-Eawag-EQ00381207.txt new file mode 100644 index 0000000000..cf8e941aa2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381207.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00381207 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ugi-1900000000-df46b37364a580056532 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.81 + 57.0699 C4H9+ 1 57.0699 0.17 + 63.0228 C5H3+ 1 63.0229 -1.63 + 75.0229 C6H3+ 1 75.0229 -0.48 + 77.0022 C5HO+ 1 77.0022 -0.29 + 89.0386 C7H5+ 1 89.0386 0.24 + 99.023 C8H3+ 1 99.0229 0.37 + 100.0182 C7H2N+ 1 100.0182 0.21 + 102.0465 C8H6+ 1 102.0464 1.25 + 115.0417 C8H5N+ 1 115.0417 0.21 + 116.0495 C8H6N+ 1 116.0495 0.39 + 124.0075 C7H5Cl+ 1 124.0074 0.74 + 126.0339 C9H4N+ 1 126.0338 0.82 + 127.0417 C9H5N+ 1 127.0417 0.41 + 128.0495 C9H6N+ 1 128.0495 0.13 + 129.0569 C9H7N+ 1 129.0573 -2.92 + 134.0601 C8H8NO+ 1 134.06 0.19 + 144.0445 C9H6NO+ 1 144.0444 0.68 + 150.0106 C8H5ClN+ 2 150.0105 0.66 + 151.0184 C8H6ClN+ 2 151.0183 0.47 + 162.0105 C9H5ClN+ 2 162.0105 -0.11 + 163.0184 C9H6ClN+ 2 163.0183 0.28 + 178.0055 C9H5ClNO+ 2 178.0054 0.52 + 179.0131 C9H6ClNO+ 2 179.0132 -0.92 + 180.0211 C9H7ClNO+ 2 180.0211 0.21 + 192.021 C10H7ClNO+ 2 192.0211 -0.24 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 51.0231 351610.7 10 + 57.0699 910010.2 27 + 63.0228 509053.1 15 + 75.0229 1715857.2 52 + 77.0022 724333.4 22 + 89.0386 9241138 283 + 99.023 1980176.5 60 + 100.0182 1726614.4 52 + 102.0465 852746.9 26 + 115.0417 1064424.6 32 + 116.0495 7480895.5 229 + 124.0075 1457664.9 44 + 126.0339 4166155.2 127 + 127.0417 13430860 411 + 128.0495 1345374.4 41 + 129.0569 625798.6 19 + 134.0601 19379502 594 + 144.0445 3907695 119 + 150.0106 779768.2 23 + 151.0184 32575282 999 + 162.0105 4188293.2 128 + 163.0184 1041373.1 31 + 178.0055 925992.2 28 + 179.0131 2391708.2 73 + 180.0211 1416959.5 43 + 192.021 848758.6 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381208.txt b/Eawag/MSBNK-Eawag-EQ00381208.txt new file mode 100644 index 0000000000..1cacfc3c08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381208.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ00381208 +RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3812 +CH$NAME: Cloquintocet-mexyl +CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H22ClNO3 +CH$EXACT_MASS: 335.1288212 +CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 +CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 +CH$LINK: CAS 08.10.6343 +CH$LINK: CHEBI 143155 +CH$LINK: PUBCHEM CID:93528 +CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 84430 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min +MS$FOCUSED_ION: BASE_PEAK 336.1363 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0019-7900000000-85fc42595d42b8d855c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.94 + 51.0229 C4H3+ 1 51.0229 0.44 + 63.0229 C5H3+ 1 63.0229 0.25 + 65.0387 C5H5+ 1 65.0386 1.63 + 74.0151 C6H2+ 1 74.0151 0.42 + 75.023 C6H3+ 1 75.0229 0.43 + 76.0181 C5H2N+ 1 76.0182 -1.09 + 76.0307 C6H4+ 1 76.0308 -0.83 + 77.0022 C5HO+ 1 77.0022 -0.49 + 88.0308 C7H4+ 1 88.0308 0.21 + 89.0386 C7H5+ 1 89.0386 0.41 + 90.0341 C6H4N+ 1 90.0338 3.35 + 90.0466 C7H6+ 1 90.0464 2.22 + 99.023 C8H3+ 1 99.0229 0.68 + 100.0182 C7H2N+ 1 100.0182 0.44 + 100.0307 C8H4+ 1 100.0308 -0.27 + 102.0464 C8H6+ 1 102.0464 -0.02 + 115.0417 C8H5N+ 1 115.0417 0.41 + 116.0495 C8H6N+ 1 116.0495 0.52 + 118.0287 C7H4NO+ 1 118.0287 -0.5 + 122.9998 C7H4Cl+ 1 122.9996 1.89 + 124.0074 C7H5Cl+ 1 124.0074 -0.49 + 126.0339 C9H4N+ 1 126.0338 0.76 + 127.0417 C9H5N+ 1 127.0417 0.59 + 128.0496 C9H6N+ 1 128.0495 0.73 + 134.0601 C8H8NO+ 1 134.06 0.42 + 144.0446 C9H6NO+ 1 144.0444 1.64 + 150.0111 C8H5ClN+ 1 150.0105 4.22 + 151.0184 C8H6ClN+ 2 151.0183 0.57 + 162.0106 C9H5ClN+ 2 162.0105 0.74 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.0152 646710.5 19 + 51.0229 1162773.1 34 + 63.0229 3956104.8 116 + 65.0387 595958.2 17 + 74.0151 1711235.5 50 + 75.023 4381103.5 129 + 76.0181 643684.6 19 + 76.0307 673339 19 + 77.0022 1132015 33 + 88.0308 618803.9 18 + 89.0386 33821552 999 + 90.0341 528941.6 15 + 90.0466 972839.6 28 + 99.023 5053242 149 + 100.0182 4706181.5 139 + 100.0307 1449986 42 + 102.0464 780723.3 23 + 115.0417 2091439.2 61 + 116.0495 11561701 341 + 118.0287 545648.2 16 + 122.9998 769671.1 22 + 124.0074 1012622.4 29 + 126.0339 2255329.2 66 + 127.0417 9383228 277 + 128.0496 988511 29 + 134.0601 17897244 528 + 144.0446 1026485.7 30 + 150.0111 876529.6 25 + 151.0184 8101455.5 239 + 162.0106 378180.4 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381301.txt b/Eawag/MSBNK-Eawag-EQ00381301.txt new file mode 100644 index 0000000000..c396fa9222 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381301.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00381301 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-839c7246ba9eb976c48b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.012 C2H4N3S+ 1 102.012 -0.17 + 225.0229 C12H11Cl2+ 1 225.0232 -1.65 + 290.0515 C14H13ClN3S+ 1 290.0513 0.62 + 326.0276 C14H14Cl2N3S+ 1 326.028 -1.12 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 102.012 438967.8 11 + 225.0229 984193.3 25 + 290.0515 1364244.9 34 + 326.0276 39169684 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381302.txt b/Eawag/MSBNK-Eawag-EQ00381302.txt new file mode 100644 index 0000000000..a7d07d4250 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381302.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00381302 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0934000000-6fd79e18cf20d07fc14d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0119 C2H4N3S+ 1 102.012 -1.44 + 114.0119 C3H4N3S+ 1 114.012 -1.32 + 125.015 C7H6Cl+ 1 125.0153 -1.63 + 149.0146 C9H6Cl+ 1 149.0153 -4.49 + 153.0698 CH16ClN3OS+ 2 153.0697 0.49 + 154.0773 C12H10+ 1 154.0777 -2.33 + 163.0305 C10H8Cl+ 1 163.0309 -2.46 + 166.0436 C7H8N3S+ 1 166.0433 1.55 + 189.0462 C12H10Cl+ 1 189.0466 -1.91 + 190.0539 C12H11Cl+ 1 190.0544 -2.51 + 196.9916 C10H7Cl2+ 1 196.9919 -1.93 + 225.0228 C12H11Cl2+ 1 225.0232 -1.85 + 290.0511 C14H13ClN3S+ 1 290.0513 -0.65 + 326.0278 C14H14Cl2N3S+ 1 326.028 -0.74 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 102.0119 4783752.5 351 + 114.0119 3471997 255 + 125.015 2470602.8 181 + 149.0146 511755.8 37 + 153.0698 553923.7 40 + 154.0773 1229283.5 90 + 163.0305 1359408.4 99 + 166.0436 433158.7 31 + 189.0462 9017153 663 + 190.0539 373951.7 27 + 196.9916 3172925.5 233 + 225.0228 6169252 453 + 290.0511 4761080.5 350 + 326.0278 13581673 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381303.txt b/Eawag/MSBNK-Eawag-EQ00381303.txt new file mode 100644 index 0000000000..5194b732bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381303.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00381303 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0w4r-0900000000-30c65ac6c4cc0508e72a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0292 C2H3N2+ 1 55.0291 2.23 + 62.9995 C2H4Cl+ 1 62.9996 -1.04 + 74.9995 C3H4Cl+ 1 74.9996 -0.95 + 102.0119 C2H4N3S+ 1 102.012 -1.51 + 114.0119 C3H4N3S+ 1 114.012 -1.38 + 125.0151 C7H6Cl+ 1 125.0153 -1.08 + 149.015 C9H6Cl+ 1 149.0153 -1.42 + 153.0696 CH16ClN3OS+ 2 153.0697 -0.6 + 154.0775 C12H10+ 1 154.0777 -1.53 + 155.0857 C12H11+ 1 155.0855 1.07 + 158.9765 C7H5Cl2+ 1 158.9763 1.62 + 162.023 C10H7Cl+ 1 162.0231 -0.34 + 163.0307 C10H8Cl+ 1 163.0309 -1.24 + 166.0429 C7H8N3S+ 1 166.0433 -2.5 + 189.0462 C12H10Cl+ 1 189.0466 -1.75 + 190.0539 C12H11Cl+ 1 190.0544 -2.75 + 196.9916 C10H7Cl2+ 1 196.9919 -1.54 + 225.0235 C12H11Cl2+ 2 225.0232 1.07 + 290.051 C14H13ClN3S+ 1 290.0513 -0.96 + 326.0279 C14H14Cl2N3S+ 1 326.028 -0.27 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.0292 267090.1 28 + 62.9995 168407.2 17 + 74.9995 609943.6 64 + 102.0119 5917125.5 624 + 114.0119 5580633.5 589 + 125.0151 8190722.5 864 + 149.015 1634281.5 172 + 153.0696 2730082 288 + 154.0775 7704649 813 + 155.0857 209034.1 22 + 158.9765 388267.9 40 + 162.023 1706316.2 180 + 163.0307 2575498.2 271 + 166.0429 1971817 208 + 189.0462 9462214 999 + 190.0539 1137614.2 120 + 196.9916 2535049.5 267 + 225.0235 1134622.1 119 + 290.051 805714.6 85 + 326.0279 564465.6 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381304.txt b/Eawag/MSBNK-Eawag-EQ00381304.txt new file mode 100644 index 0000000000..3ed605882a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381304.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00381304 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0900000000-22d3209325efe2784f9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0291 C2H3N2+ 1 55.0291 1.05 + 74.9994 C3H4Cl+ 1 74.9996 -2.47 + 102.0119 C2H4N3S+ 1 102.012 -1.51 + 114.0119 C3H4N3S+ 1 114.012 -1.12 + 125.0151 C7H6Cl+ 1 125.0153 -1.33 + 128.062 C10H8+ 1 128.0621 -0.14 + 145.0645 C10H9O+ 1 145.0648 -1.69 + 149.015 C9H6Cl+ 1 149.0153 -1.83 + 153.0697 CH16ClN3OS+ 2 153.0697 0.09 + 154.0775 C12H10+ 1 154.0777 -1.63 + 155.0853 C12H11+ 1 155.0855 -1.2 + 158.9759 C7H5Cl2+ 1 158.9763 -2.22 + 162.0228 C10H7Cl+ 1 162.0231 -1.94 + 163.0305 C10H8Cl+ 1 163.0309 -2.65 + 166.0432 C7H8N3S+ 1 166.0433 -0.75 + 182.9761 C9H5Cl2+ 1 182.9763 -1.22 + 189.0218 C10H6ClN2+ 2 189.0214 2.16 + 189.0465 C12H10Cl+ 1 189.0466 -0.21 + 196.9912 C10H7Cl2+ 1 196.9919 -3.94 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0291 652707.1 78 + 74.9994 605771.6 72 + 102.0119 3661357.2 440 + 114.0119 3056116 367 + 125.0151 8309734 999 + 128.062 841978.6 101 + 145.0645 175982 21 + 149.015 1670113.9 200 + 153.0697 3422957.2 411 + 154.0775 7814936 939 + 155.0853 834061.1 100 + 158.9759 333630.3 40 + 162.0228 2277643 273 + 163.0305 1110103.2 133 + 166.0432 1919533.1 230 + 182.9761 201583.5 24 + 189.0218 526351.4 63 + 189.0465 2169476.5 260 + 196.9912 531605.9 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381305.txt b/Eawag/MSBNK-Eawag-EQ00381305.txt new file mode 100644 index 0000000000..071068de1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381305.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00381305 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0900000000-8b406feadec78176aa13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.029 C2H3N2+ 1 55.0291 -1.31 + 89.0387 C7H5+ 1 89.0386 1.86 + 102.0119 C2H4N3S+ 1 102.012 -1.36 + 114.0119 C3H4N3S+ 1 114.012 -1.65 + 115.0542 C9H7+ 1 115.0542 0.19 + 125.0151 C7H6Cl+ 1 125.0153 -1.15 + 128.0619 C10H8+ 1 128.0621 -1.1 + 149.015 C9H6Cl+ 1 149.0153 -1.42 + 152.0617 CH15ClN3OS+ 2 152.0619 -1.15 + 153.0697 CH16ClN3OS+ 2 153.0697 -0.01 + 154.0775 C12H10+ 1 154.0777 -1.34 + 155.0607 C10H7N2+ 1 155.0604 2.28 + 155.0854 C12H11+ 1 155.0855 -1 + 158.9759 C7H5Cl2+ 1 158.9763 -2.41 + 162.0228 C10H7Cl+ 1 162.0231 -1.47 + 163.0306 C10H8Cl+ 1 163.0309 -1.8 + 166.043 C7H8N3S+ 1 166.0433 -1.85 + 175.031 C11H8Cl+ 2 175.0309 0.72 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.029 1043556 97 + 89.0387 324833.6 30 + 102.0119 3513594 327 + 114.0119 1508459.6 140 + 115.0542 230543.4 21 + 125.0151 10725783 999 + 128.0619 1550712.9 144 + 149.015 2260208 210 + 152.0617 1574108.5 146 + 153.0697 5818495.5 541 + 154.0775 6619835.5 616 + 155.0607 531259.6 49 + 155.0854 1461007.8 136 + 158.9759 449171.6 41 + 162.0228 3083728 287 + 163.0306 495329.6 46 + 166.043 2098653.5 195 + 175.031 408482.3 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381306.txt b/Eawag/MSBNK-Eawag-EQ00381306.txt new file mode 100644 index 0000000000..94c2e7d56a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381306.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00381306 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0900000000-aba1fd02bf392f6b8e3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.029 C2H3N2+ 1 55.0291 -1.24 + 89.0384 C7H5+ 1 89.0386 -2.51 + 98.9992 C5H4Cl+ 1 98.9996 -3.93 + 102.0119 C2H4N3S+ 1 102.012 -1.66 + 114.0119 C3H4N3S+ 1 114.012 -1.52 + 115.0541 C9H7+ 1 115.0542 -1.27 + 125.0151 C7H6Cl+ 1 125.0153 -0.96 + 126.0464 C10H6+ 1 126.0464 0.07 + 128.0619 C10H8+ 1 128.0621 -1.34 + 141.0698 C11H9+ 2 141.0699 -0.23 + 145.0645 C10H9O+ 1 145.0648 -2.01 + 149.015 C9H6Cl+ 1 149.0153 -1.62 + 152.0619 CH15ClN3OS+ 2 152.0619 -0.14 + 153.0697 CH16ClN3OS+ 2 153.0697 0.09 + 154.0775 C12H10+ 1 154.0777 -1.44 + 155.0607 C10H7N2+ 1 155.0604 1.79 + 155.0852 C12H11+ 1 155.0855 -2.18 + 162.0229 C10H7Cl+ 1 162.0231 -1 + 166.0428 C7H8N3S+ 1 166.0433 -3.51 + 175.031 C11H8Cl+ 2 175.0309 0.29 + 189.0214 C10H6ClN2+ 2 189.0214 -0.18 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.029 860021.2 94 + 89.0384 900842.6 99 + 98.9992 424121.5 46 + 102.0119 2431697.8 268 + 114.0119 507518.1 55 + 115.0541 437175.1 48 + 125.0151 9058094 999 + 126.0464 201722 22 + 128.0619 1662435.8 183 + 141.0698 173703.8 19 + 145.0645 195814.5 21 + 149.015 1690721.2 186 + 152.0619 2117571 233 + 153.0697 7069999.5 779 + 154.0775 2982308.5 328 + 155.0607 444497.7 49 + 155.0852 1018315.1 112 + 162.0229 2073673.4 228 + 166.0428 1051703.5 115 + 175.031 346434.7 38 + 189.0214 293796.1 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381307.txt b/Eawag/MSBNK-Eawag-EQ00381307.txt new file mode 100644 index 0000000000..5e4fc757cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381307.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00381307 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.770 min +MS$FOCUSED_ION: BASE_PEAK 344.0382 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-3900000000-2b4a45810c64e9dc6632 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.05 + 55.029 C2H3N2+ 1 55.0291 -0.68 + 63.0228 C5H3+ 1 63.0229 -1.93 + 65.0385 C5H5+ 1 65.0386 -1.6 + 72.9839 C3H2Cl+ 1 72.984 -0.41 + 77.0387 C6H5+ 1 77.0386 1.33 + 89.0385 C7H5+ 1 89.0386 -1.39 + 90.0464 C7H6+ 1 90.0464 -0.34 + 98.9995 C5H4Cl+ 1 98.9996 -1.08 + 102.012 C2H4N3S+ 1 102.012 -0.61 + 105.0449 C6H5N2+ 1 105.0447 1.19 + 114.0465 C9H6+ 1 114.0464 0.61 + 115.0541 C9H7+ 1 115.0542 -1.4 + 125.0151 C7H6Cl+ 1 125.0153 -0.9 + 126.0462 C10H6+ 1 126.0464 -1.51 + 127.0539 C10H7+ 1 127.0542 -2.29 + 128.0619 C10H8+ 1 128.0621 -1.45 + 141.0701 C11H9+ 2 141.0699 1.72 + 145.0649 C10H9O+ 2 145.0648 0.83 + 149.0151 C9H6Cl+ 1 149.0153 -1.01 + 151.0546 C12H7+ 2 151.0542 2.16 + 152.0618 CH15ClN3OS+ 2 152.0619 -0.44 + 153.0697 CH16ClN3OS+ 2 153.0697 -0.41 + 155.0602 C10H7N2+ 1 155.0604 -1.36 + 162.023 C10H7Cl+ 1 162.0231 -0.72 + 169.0648 C12H9O+ 2 169.0648 -0.12 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 53.0386 210905.8 35 + 55.029 394247 66 + 63.0228 493888.9 83 + 65.0385 450634.9 76 + 72.9839 214777.9 36 + 77.0387 321435 54 + 89.0385 3530618.2 598 + 90.0464 1327419.6 225 + 98.9995 1872837.9 317 + 102.012 912300.2 154 + 105.0449 153335.4 25 + 114.0465 372581.7 63 + 115.0541 1268850.6 215 + 125.0151 4658289 789 + 126.0462 811495.1 137 + 127.0539 587282.1 99 + 128.0619 2150020.8 364 + 141.0701 276240.7 46 + 145.0649 329391.7 55 + 149.0151 1216953.6 206 + 151.0546 262964.9 44 + 152.0618 3888245 659 + 153.0697 5892568.5 999 + 155.0602 734928.9 124 + 162.023 1168004.6 198 + 169.0648 251925.2 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381351.txt b/Eawag/MSBNK-Eawag-EQ00381351.txt new file mode 100644 index 0000000000..a12f31f346 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381351.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00381351 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0009000000-d189bf39f65dbbf0dccf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 306.0473 C14H13ClN3OS- 1 306.0473 -0.17 + 342.0243 C14H14Cl2N3OS- 1 342.024 0.78 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 306.0473 1579164.6 21 + 342.0243 73974256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381352.txt b/Eawag/MSBNK-Eawag-EQ00381352.txt new file mode 100644 index 0000000000..c5aedab7f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381352.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00381352 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-2219000000-613797780772304ee053 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -2.14 + 68.0254 C2H2N3- 1 68.0254 0.2 + 98.9899 C2HN3S- 1 98.9897 1.95 + 99.9975 C2H2N3S- 1 99.9975 0.31 + 125.0164 C7H6Cl- 1 125.0164 0.76 + 180.0237 C7H6N3OS- 1 180.0237 0.09 + 183.0041 C9H8ClS- 1 183.0041 0.01 + 216.0003 C7H7ClN3OS- 1 216.0004 -0.44 + 264.0369 C12H11ClN3S- 2 264.0368 0.68 + 306.0476 C14H13ClN3OS- 1 306.0473 0.73 + 342.0243 C14H14Cl2N3OS- 1 342.024 0.78 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.9756 693189.7 29 + 68.0254 2099839.2 90 + 98.9899 424414.7 18 + 99.9975 6742664 289 + 125.0164 2833767.5 121 + 180.0237 3481968.5 149 + 183.0041 1118912.5 48 + 216.0003 2726382 117 + 264.0369 2941224.8 126 + 306.0476 6873422 295 + 342.0243 23229628 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381353.txt b/Eawag/MSBNK-Eawag-EQ00381353.txt new file mode 100644 index 0000000000..91f62c88a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381353.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00381353 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002b-9510000000-d94e0d6e220dc62ec96c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.29 + 68.0255 C2H2N3- 1 68.0254 0.76 + 98.9897 C2HN3S- 1 98.9897 0.49 + 99.9975 C2H2N3S- 1 99.9975 0.23 + 114.0131 C3H4N3S- 1 114.0131 -0.77 + 125.0164 C7H6Cl- 1 125.0164 0.39 + 147.044 C7H5N3O- 1 147.0438 1.58 + 180.0238 C7H6N3OS- 1 180.0237 0.26 + 216 C7H7ClN3OS- 1 216.0004 -1.57 + 264.0366 C12H11ClN3S- 1 264.0368 -0.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.9757 2900983 315 + 68.0255 2295728.8 249 + 98.9897 1494687.1 162 + 99.9975 9199519 999 + 114.0131 618079.5 67 + 125.0164 6196441 672 + 147.044 467378.3 50 + 180.0238 3081324.2 334 + 216 675954.3 73 + 264.0366 1411565.8 153 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381354.txt b/Eawag/MSBNK-Eawag-EQ00381354.txt new file mode 100644 index 0000000000..dfa2a6f5a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381354.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00381354 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052b-9300000000-172e1da54330053cb0d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.43 + 68.0254 C2H2N3- 1 68.0254 -0.25 + 98.9897 C2HN3S- 1 98.9897 0.64 + 99.9975 C2H2N3S- 1 99.9975 0 + 114.0131 C3H4N3S- 1 114.0131 -0.51 + 122.0363 C5H4N3O- 1 122.036 2.34 + 125.0163 C7H6Cl- 1 125.0164 -0.04 + 180.0235 C7H6N3OS- 2 180.0237 -0.92 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.9757 3714271.5 669 + 68.0254 2091520.8 377 + 98.9897 1235808.8 222 + 99.9975 5539535 999 + 114.0131 467293.6 84 + 122.0363 285126 51 + 125.0163 3339804 602 + 180.0235 956533.7 172 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381355.txt b/Eawag/MSBNK-Eawag-EQ00381355.txt new file mode 100644 index 0000000000..41eb985e6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381355.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00381355 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4j-9100000000-cf9def3a54eee468ea49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.03 + 68.0254 C2H2N3- 1 68.0254 -0.59 + 71.9914 C2H2NS- 1 71.9913 0.44 + 98.9897 C2HN3S- 1 98.9897 0.72 + 99.9975 C2H2N3S- 1 99.9975 0.15 + 114.0132 C3H4N3S- 1 114.0131 0.83 + 122.0363 C5H4N3O- 1 122.036 2.28 + 125.0164 C7H6Cl- 1 125.0164 0.51 + 180.0239 C7H6N3OS- 1 180.0237 1.03 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.9757 6303527 999 + 68.0254 2454882.2 389 + 71.9914 226473.3 35 + 98.9897 1120866.1 177 + 99.9975 5098186 807 + 114.0132 276980.3 43 + 122.0363 344910.5 54 + 125.0164 1498477.8 237 + 180.0239 364249.7 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381356.txt b/Eawag/MSBNK-Eawag-EQ00381356.txt new file mode 100644 index 0000000000..7dbef1d14d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381356.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00381356 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-4e5cba618bebad613cbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.04 + 68.0254 C2H2N3- 1 68.0254 -0.14 + 71.9915 C2H2NS- 1 71.9913 2.13 + 98.9898 C2HN3S- 1 98.9897 1.41 + 99.9976 C2H2N3S- 1 99.9975 0.61 + 125.0165 C7H6Cl- 1 125.0164 1.55 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.9757 7888613 999 + 68.0254 2452447.8 310 + 71.9915 284818.8 36 + 98.9898 761767.4 96 + 99.9976 3040605.8 385 + 125.0165 296752.8 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381357.txt b/Eawag/MSBNK-Eawag-EQ00381357.txt new file mode 100644 index 0000000000..d6cee275a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381357.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00381357 +RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3813 +CH$NAME: Prothioconazole +CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15Cl2N3OS +CH$EXACT_MASS: 343.0312885 +CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl +CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) +CH$LINK: CAS 178928-70-6 +CH$LINK: CHEBI 84008 +CH$LINK: KEGG C18888 +CH$LINK: PUBCHEM CID:6451142 +CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953623 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.780 min +MS$FOCUSED_ION: BASE_PEAK 342.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-80eb44e2beb331deaefc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.16 + 68.0254 C2H2N3- 1 68.0254 0.31 + 70.9837 C2HNS- 1 70.9835 2.53 + 99.9975 C2H2N3S- 1 99.9975 -0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9757 11920524 999 + 68.0254 2327535 195 + 70.9837 299006.6 25 + 99.9975 1246597.9 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381501.txt b/Eawag/MSBNK-Eawag-EQ00381501.txt new file mode 100644 index 0000000000..4677fa7ece --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00381501 +RECORD_TITLE: Spirodiclofen; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3815 +CH$NAME: Spirodiclofen +CH$NAME: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24Cl2O4 +CH$EXACT_MASS: 410.1051646 +CH$SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl +CH$IUPAC: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 +CH$LINK: CAS 148477-71-8 +CH$LINK: CHEBI 38639 +CH$LINK: KEGG C18553 +CH$LINK: PUBCHEM CID:177863 +CH$LINK: INCHIKEY DTDSAWVUFPGDMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154839 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.932 min +MS$FOCUSED_ION: BASE_PEAK 411.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1124 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-9005000000-e56499c282d597307960 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0855 C5H11+ 1 71.0855 -0.54 + 313.0392 C15H15Cl2O3+ 1 313.0393 -0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 71.0855 7921029.5 999 + 313.0392 4909820 619 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381502.txt b/Eawag/MSBNK-Eawag-EQ00381502.txt new file mode 100644 index 0000000000..820afa19ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381502.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00381502 +RECORD_TITLE: Spirodiclofen; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3815 +CH$NAME: Spirodiclofen +CH$NAME: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24Cl2O4 +CH$EXACT_MASS: 410.1051646 +CH$SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl +CH$IUPAC: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 +CH$LINK: CAS 148477-71-8 +CH$LINK: CHEBI 38639 +CH$LINK: KEGG C18553 +CH$LINK: PUBCHEM CID:177863 +CH$LINK: INCHIKEY DTDSAWVUFPGDMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154839 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.932 min +MS$FOCUSED_ION: BASE_PEAK 411.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1124 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9003000000-31a3035a07d1c994a462 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0855 C5H11+ 1 71.0855 -0.64 + 230.9609 C9H5Cl2O3+ 1 230.961 -0.42 + 295.0287 C15H13Cl2O2+ 1 295.0287 -0.01 + 313.0392 C15H15Cl2O3+ 1 313.0393 -0.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.0855 7276945.5 999 + 230.9609 122475.6 16 + 295.0287 559658.5 76 + 313.0392 2753781.2 378 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381503.txt b/Eawag/MSBNK-Eawag-EQ00381503.txt new file mode 100644 index 0000000000..8a58de81cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381503.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00381503 +RECORD_TITLE: Spirodiclofen; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3815 +CH$NAME: Spirodiclofen +CH$NAME: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24Cl2O4 +CH$EXACT_MASS: 410.1051646 +CH$SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl +CH$IUPAC: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 +CH$LINK: CAS 148477-71-8 +CH$LINK: CHEBI 38639 +CH$LINK: KEGG C18553 +CH$LINK: PUBCHEM CID:177863 +CH$LINK: INCHIKEY DTDSAWVUFPGDMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154839 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.932 min +MS$FOCUSED_ION: BASE_PEAK 411.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1124 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9030000000-acf8bfb548b496cf4755 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0855 C5H11+ 1 71.0855 -0.54 + 212.9502 C9H3Cl2O2+ 1 212.9505 -1.03 + 214.9656 C9H5Cl2O2+ 1 214.9661 -2.16 + 230.9611 C9H5Cl2O3+ 1 230.961 0.38 + 267.0336 C14H13Cl2O+ 1 267.0338 -0.57 + 295.0286 C15H13Cl2O2+ 1 295.0287 -0.43 + 313.0396 C15H15Cl2O3+ 1 313.0393 1.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 71.0855 5369031.5 999 + 212.9502 458098.7 85 + 214.9656 102048.5 18 + 230.9611 436401 81 + 267.0336 201290.7 37 + 295.0286 859457.2 159 + 313.0396 290083.7 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381504.txt b/Eawag/MSBNK-Eawag-EQ00381504.txt new file mode 100644 index 0000000000..565e682e77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381504.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00381504 +RECORD_TITLE: Spirodiclofen; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3815 +CH$NAME: Spirodiclofen +CH$NAME: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24Cl2O4 +CH$EXACT_MASS: 410.1051646 +CH$SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl +CH$IUPAC: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 +CH$LINK: CAS 148477-71-8 +CH$LINK: CHEBI 38639 +CH$LINK: KEGG C18553 +CH$LINK: PUBCHEM CID:177863 +CH$LINK: INCHIKEY DTDSAWVUFPGDMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154839 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.932 min +MS$FOCUSED_ION: BASE_PEAK 411.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1124 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9120000000-007c4486a097ca23ed3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.1 + 71.0855 C5H11+ 1 71.0855 -0.54 + 158.976 C7H5Cl2+ 1 158.9763 -1.74 + 174.9715 C7H5Cl2O+ 1 174.9712 1.94 + 184.9553 C8H3Cl2O+ 1 184.9555 -1.26 + 212.9502 C9H3Cl2O2+ 1 212.9505 -1.1 + 230.961 C9H5Cl2O3+ 1 230.961 -0.28 + 239.0026 C12H9Cl2O+ 1 239.0025 0.58 + 267.0335 C14H13Cl2O+ 1 267.0338 -1.26 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 67.0542 53793.4 16 + 71.0855 3257536 999 + 158.976 246168.8 75 + 174.9715 44943.1 13 + 184.9553 364230.7 111 + 212.9502 771241.1 236 + 230.961 162079.2 49 + 239.0026 79897.5 24 + 267.0335 61012.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ00381505.txt b/Eawag/MSBNK-Eawag-EQ00381505.txt new file mode 100644 index 0000000000..2ce230e078 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00381505.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00381505 +RECORD_TITLE: Spirodiclofen; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3815 +CH$NAME: Spirodiclofen +CH$NAME: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24Cl2O4 +CH$EXACT_MASS: 410.1051646 +CH$SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl +CH$IUPAC: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 +CH$LINK: CAS 148477-71-8 +CH$LINK: CHEBI 38639 +CH$LINK: KEGG C18553 +CH$LINK: PUBCHEM CID:177863 +CH$LINK: INCHIKEY DTDSAWVUFPGDMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154839 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.932 min +MS$FOCUSED_ION: BASE_PEAK 411.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1124 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-8910000000-f3babe8da02ccc6e27aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0544 C5H7+ 1 67.0542 2.03 + 71.0855 C5H11+ 1 71.0855 -0.43 + 156.9606 C7H3Cl2+ 1 156.9606 -0.37 + 158.9763 C7H5Cl2+ 1 158.9763 -0.01 + 179.0857 C14H11+ 1 179.0855 1.12 + 184.9553 C8H3Cl2O+ 1 184.9555 -1.1 + 212.9504 C9H3Cl2O2+ 1 212.9505 -0.31 + 214.054 C14H11Cl+ 1 214.0544 -1.88 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 67.0544 69262.3 52 + 71.0855 1327851.8 999 + 156.9606 379907.5 285 + 158.9763 358989.2 270 + 179.0857 98089 73 + 184.9553 635218.1 477 + 212.9504 250597.2 188 + 214.054 48111.5 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00388901.txt b/Eawag/MSBNK-Eawag-EQ00388901.txt new file mode 100644 index 0000000000..dd95e67beb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00388901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00388901 +RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3889 +CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide +CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2S2 +CH$EXACT_MASS: 264.0754905 +CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2 +CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2 +CH$LINK: CAS 95-33-0 +CH$LINK: PUBCHEM CID:7232 +CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6962 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min +MS$FOCUSED_ION: BASE_PEAK 265.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0090000000-aa5c1b3eee73a6587f8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.0045 C7H7N2S2+ 1 183.0045 0.17 + 265.0827 C13H17N2S2+ 1 265.0828 -0.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 183.0045 6833242 25 + 265.0827 263983152 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00388902.txt b/Eawag/MSBNK-Eawag-EQ00388902.txt new file mode 100644 index 0000000000..9835a6d3f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00388902.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00388902 +RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3889 +CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide +CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2S2 +CH$EXACT_MASS: 264.0754905 +CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2 +CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2 +CH$LINK: CAS 95-33-0 +CH$LINK: PUBCHEM CID:7232 +CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6962 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min +MS$FOCUSED_ION: BASE_PEAK 265.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-1890000000-e7e3168fc208b8937463 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.58 + 83.0855 C6H11+ 1 83.0855 -0.32 + 165.9778 C7H4NS2+ 1 165.978 -1.07 + 183.0043 C7H7N2S2+ 1 183.0045 -1.17 + 265.0827 C13H17N2S2+ 1 265.0828 -0.36 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 4865629 29 + 83.0855 23371390 142 + 165.9778 26085086 159 + 183.0043 127023568 774 + 265.0827 163822496 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00388903.txt b/Eawag/MSBNK-Eawag-EQ00388903.txt new file mode 100644 index 0000000000..388e9f4963 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00388903.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00388903 +RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3889 +CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide +CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2S2 +CH$EXACT_MASS: 264.0754905 +CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2 +CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2 +CH$LINK: CAS 95-33-0 +CH$LINK: PUBCHEM CID:7232 +CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6962 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min +MS$FOCUSED_ION: BASE_PEAK 265.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lr-4900000000-00a26db8fb4369f339b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.53 + 83.0856 C6H11+ 1 83.0855 0.32 + 165.9779 C7H4NS2+ 1 165.978 -0.15 + 183.0045 C7H7N2S2+ 1 183.0045 -0.08 + 265.0831 C13H17N2S2+ 1 265.0828 1.14 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0543 27696178 323 + 83.0856 43732992 511 + 165.9779 85412712 999 + 183.0045 67155872 785 + 265.0831 11031049 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ00388904.txt b/Eawag/MSBNK-Eawag-EQ00388904.txt new file mode 100644 index 0000000000..2888be6c86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00388904.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00388904 +RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3889 +CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide +CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2S2 +CH$EXACT_MASS: 264.0754905 +CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2 +CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2 +CH$LINK: CAS 95-33-0 +CH$LINK: PUBCHEM CID:7232 +CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6962 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min +MS$FOCUSED_ION: BASE_PEAK 265.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-6900000000-692817df37f7469d746a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.25 + 56.0495 C3H6N+ 1 56.0495 0.14 + 83.0855 C6H11+ 1 83.0855 0.04 + 165.9779 C7H4NS2+ 1 165.978 -0.33 + 183.0045 C7H7N2S2+ 1 183.0045 0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 61161788 477 + 56.0495 1290134.1 10 + 83.0855 33947256 265 + 165.9779 127967544 999 + 183.0045 14375072 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ00388905.txt b/Eawag/MSBNK-Eawag-EQ00388905.txt new file mode 100644 index 0000000000..6ac5d1da91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00388905.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00388905 +RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3889 +CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide +CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2S2 +CH$EXACT_MASS: 264.0754905 +CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2 +CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2 +CH$LINK: CAS 95-33-0 +CH$LINK: PUBCHEM CID:7232 +CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6962 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min +MS$FOCUSED_ION: BASE_PEAK 265.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-7900000000-e38d450eaad705942382 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.38 + 55.0542 C4H7+ 1 55.0542 0.32 + 56.0495 C3H6N+ 1 56.0495 0.69 + 83.0856 C6H11+ 1 83.0855 0.5 + 108.0028 C6H4S+ 1 108.0028 -0.01 + 122.0058 C6H4NS+ 1 122.0059 -1.16 + 165.9779 C7H4NS2+ 1 165.978 -0.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0386 1027003.8 10 + 55.0542 72271432 760 + 56.0495 1467158 15 + 83.0856 14377080 151 + 108.0028 5684502.5 59 + 122.0058 5121759 53 + 165.9779 94948584 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00388906.txt b/Eawag/MSBNK-Eawag-EQ00388906.txt new file mode 100644 index 0000000000..f92acf991a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00388906.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00388906 +RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3889 +CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide +CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2S2 +CH$EXACT_MASS: 264.0754905 +CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2 +CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2 +CH$LINK: CAS 95-33-0 +CH$LINK: PUBCHEM CID:7232 +CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6962 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min +MS$FOCUSED_ION: BASE_PEAK 265.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aor-8900000000-28fd05f2a01ba6414870 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.02 + 55.0542 C4H7+ 1 55.0542 0.12 + 56.0495 C3H6N+ 1 56.0495 1.09 + 83.0855 C6H11+ 1 83.0855 -0.87 + 108.0027 C6H4S+ 1 108.0028 -0.86 + 122.0059 C6H4NS+ 1 122.0059 -0.29 + 138.9671 C6H3S2+ 1 138.9671 0.13 + 165.9779 C7H4NS2+ 1 165.978 -0.24 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0386 1658931.9 24 + 55.0542 67580072 999 + 56.0495 2762626.8 40 + 83.0855 6347377 93 + 108.0027 14383840 212 + 122.0059 13593598 200 + 138.9671 3397068.8 50 + 165.9779 51598548 762 +// diff --git a/Eawag/MSBNK-Eawag-EQ00389101.txt b/Eawag/MSBNK-Eawag-EQ00389101.txt new file mode 100644 index 0000000000..becac776f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00389101.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00389101 +RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3891 +CH$NAME: Malathion +CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H19O6PS2 +CH$EXACT_MASS: 330.036067 +CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 +CH$LINK: CAS 121-75-5 +CH$LINK: CHEBI 6651 +CH$LINK: KEGG D00534 +CH$LINK: PUBCHEM CID:4004 +CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3864 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.256 min +MS$FOCUSED_ION: BASE_PEAK 331.0434 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-a3ab1f039c0caa23dbe5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0076 C4H3O3+ 1 99.0077 -1.02 + 127.0388 C6H7O3+ 1 127.039 -0.99 + 210.9645 C5H8O3PS2+ 1 210.9647 -0.95 + 257.0064 C7H14O4PS2+ 1 257.0066 -0.82 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 99.0076 7615499.5 120 + 127.0388 62888604 999 + 210.9645 833105.4 13 + 257.0064 3097291.5 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ00389102.txt b/Eawag/MSBNK-Eawag-EQ00389102.txt new file mode 100644 index 0000000000..51a6656854 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00389102.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00389102 +RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3891 +CH$NAME: Malathion +CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H19O6PS2 +CH$EXACT_MASS: 330.036067 +CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 +CH$LINK: CAS 121-75-5 +CH$LINK: CHEBI 6651 +CH$LINK: KEGG D00534 +CH$LINK: PUBCHEM CID:4004 +CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3864 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.256 min +MS$FOCUSED_ION: BASE_PEAK 331.0434 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002b-7910000000-fb31f180a47fe7cf34df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0076 C4H3O3+ 1 99.0077 -0.79 + 113.0235 C5H5O3+ 1 113.0233 1.41 + 124.982 C2H6O2PS+ 1 124.9821 -0.45 + 127.0389 C6H7O3+ 1 127.039 -0.87 + 142.9926 C2H8O3PS+ 1 142.9926 -0.23 + 146.993 C5H7OS2+ 2 146.9933 -2.01 + 210.9646 C5H8O3PS2+ 1 210.9647 -0.66 + 257.0065 C7H14O4PS2+ 1 257.0066 -0.22 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 99.0076 50972028 999 + 113.0235 1155285.4 22 + 124.982 6264332.5 122 + 127.0389 48310724 946 + 142.9926 3636179.5 71 + 146.993 2074749 40 + 210.9646 6676668 130 + 257.0065 2841645.2 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00389103.txt b/Eawag/MSBNK-Eawag-EQ00389103.txt new file mode 100644 index 0000000000..58de8392a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00389103.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00389103 +RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3891 +CH$NAME: Malathion +CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H19O6PS2 +CH$EXACT_MASS: 330.036067 +CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 +CH$LINK: CAS 121-75-5 +CH$LINK: CHEBI 6651 +CH$LINK: KEGG D00534 +CH$LINK: PUBCHEM CID:4004 +CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3864 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.256 min +MS$FOCUSED_ION: BASE_PEAK 331.0434 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9400000000-66b2c45e594bb90d96a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0127 C3H3O2+ 1 71.0128 -0.3 + 86.9898 C3H3OS+ 1 86.9899 -0.74 + 99.0076 C4H3O3+ 1 99.0077 -0.87 + 113.0231 C5H5O3+ 1 113.0233 -1.7 + 114.9847 C4H3O2S+ 1 114.9848 -1.31 + 124.982 C2H6O2PS+ 1 124.9821 -0.76 + 127.0388 C6H7O3+ 1 127.039 -1.17 + 142.9926 C2H8O3PS+ 1 142.9926 -0.45 + 146.993 C5H7OS2+ 2 146.9933 -2.01 + 210.9646 C5H8O3PS2+ 1 210.9647 -0.66 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 71.0127 1114205.6 19 + 86.9898 1277363.6 21 + 99.0076 58464248 999 + 113.0231 1259859.6 21 + 114.9847 1088374.8 18 + 124.982 14761418 252 + 127.0388 6009867.5 102 + 142.9926 8313629 142 + 146.993 905788.8 15 + 210.9646 1822493.9 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00389104.txt b/Eawag/MSBNK-Eawag-EQ00389104.txt new file mode 100644 index 0000000000..a105d52974 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00389104.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00389104 +RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3891 +CH$NAME: Malathion +CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H19O6PS2 +CH$EXACT_MASS: 330.036067 +CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 +CH$LINK: CAS 121-75-5 +CH$LINK: CHEBI 6651 +CH$LINK: KEGG D00534 +CH$LINK: PUBCHEM CID:4004 +CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3864 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.256 min +MS$FOCUSED_ION: BASE_PEAK 331.0434 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9500000000-0f2c550ec6e917391f21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0127 C3H3O2+ 1 71.0128 -0.09 + 78.9943 CH4O2P+ 1 78.9943 0.01 + 86.9899 C3H3OS+ 1 86.9899 -0.3 + 99.0076 C4H3O3+ 1 99.0077 -0.64 + 113.0231 C5H5O3+ 1 113.0233 -2.3 + 114.9846 C4H3O2S+ 1 114.9848 -1.58 + 118.9618 C3H3OS2+ 1 118.962 -1.54 + 124.982 C2H6O2PS+ 1 124.9821 -0.33 + 127.0393 C6H7O3+ 1 127.039 2.79 + 128.9772 CH6O3PS+ 1 128.977 1.46 + 142.9925 C2H8O3PS+ 1 142.9926 -0.55 + 157.0079 C3H10O3PS+ 1 157.0083 -2.26 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 71.0127 2953271.8 52 + 78.9943 3600312.2 63 + 86.9899 1865001.9 32 + 99.0076 56469044 999 + 113.0231 1316164.9 23 + 114.9846 859924.8 15 + 118.9618 1171389 20 + 124.982 18477224 326 + 127.0393 788706.7 13 + 128.9772 696897.8 12 + 142.9925 12684710 224 + 157.0079 1012619.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00389105.txt b/Eawag/MSBNK-Eawag-EQ00389105.txt new file mode 100644 index 0000000000..9bca7260bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00389105.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00389105 +RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3891 +CH$NAME: Malathion +CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H19O6PS2 +CH$EXACT_MASS: 330.036067 +CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 +CH$LINK: CAS 121-75-5 +CH$LINK: CHEBI 6651 +CH$LINK: KEGG D00534 +CH$LINK: PUBCHEM CID:4004 +CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3864 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.256 min +MS$FOCUSED_ION: BASE_PEAK 331.0434 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9300000000-7b16a35a38e2a77fc107 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 -0.75 + 58.995 C2H3S+ 1 58.995 -0.68 + 62.0184 C2H6S+ 1 62.0185 -1.16 + 71.0127 C3H3O2+ 1 71.0128 -0.09 + 78.9943 CH4O2P+ 1 78.9943 -0.09 + 86.9899 C3H3OS+ 1 86.9899 -0.13 + 93.01 C2H6O2P+ 1 93.01 0.51 + 99.0076 C4H3O3+ 1 99.0077 -0.48 + 110.9665 CH4O2PS+ 1 110.9664 0.53 + 113.0235 C5H5O3+ 1 113.0233 1.61 + 124.982 C2H6O2PS+ 1 124.9821 -0.51 + 128.9773 CH6O3PS+ 1 128.977 2.4 + 142.9925 C2H8O3PS+ 1 142.9926 -0.55 + 157.0086 C3H10O3PS+ 1 157.0083 1.82 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.0022 811923.8 19 + 58.995 1024272.2 24 + 62.0184 1086302.8 25 + 71.0127 6436799 152 + 78.9943 7731099 182 + 86.9899 1774646.2 41 + 93.01 609572.6 14 + 99.0076 42303408 999 + 110.9665 742317.2 17 + 113.0235 900555.8 21 + 124.982 12470375 294 + 128.9773 838880.9 19 + 142.9925 9811711 231 + 157.0086 751418.6 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00389106.txt b/Eawag/MSBNK-Eawag-EQ00389106.txt new file mode 100644 index 0000000000..9a8003a4d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00389106.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00389106 +RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3891 +CH$NAME: Malathion +CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H19O6PS2 +CH$EXACT_MASS: 330.036067 +CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 +CH$LINK: CAS 121-75-5 +CH$LINK: CHEBI 6651 +CH$LINK: KEGG D00534 +CH$LINK: PUBCHEM CID:4004 +CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3864 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.256 min +MS$FOCUSED_ION: BASE_PEAK 331.0434 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-9200000000-d0c0c317ba34e02eec09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 -0.61 + 58.995 C2H3S+ 1 58.995 0.03 + 62.0185 C2H6S+ 1 62.0185 -0.06 + 71.0127 C3H3O2+ 1 71.0128 -0.09 + 78.9943 CH4O2P+ 1 78.9943 -0.28 + 86.9898 C3H3OS+ 1 86.9899 -1 + 94.9172 PS2+ 1 94.9174 -1.41 + 99.0076 C4H3O3+ 1 99.0077 -0.48 + 110.9665 CH4O2PS+ 1 110.9664 0.66 + 113.0233 C5H5O3+ 1 113.0233 -0.41 + 118.9619 C3H3OS2+ 1 118.962 -0.64 + 124.982 C2H6O2PS+ 1 124.9821 -0.45 + 142.9926 C2H8O3PS+ 1 142.9926 -0.45 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 53.0022 1377038 64 + 58.995 1206662.2 56 + 62.0185 1245750.6 58 + 71.0127 8535021 401 + 78.9943 9076148 427 + 86.9898 1383903.2 65 + 94.9172 224740.7 10 + 99.0076 21221824 999 + 110.9665 469822.3 22 + 113.0233 364977.6 17 + 118.9619 764985.5 36 + 124.982 5016492.5 236 + 142.9926 4650051.5 218 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396551.txt b/Eawag/MSBNK-Eawag-EQ00396551.txt new file mode 100644 index 0000000000..17a30148d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396551.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00396551 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-f131f87ab3e1ccdb2c37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0122 C7H7O3S- 1 171.0121 0.28 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.0122 203416736 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396552.txt b/Eawag/MSBNK-Eawag-EQ00396552.txt new file mode 100644 index 0000000000..934f18fab3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396552.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00396552 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-f131f87ab3e1ccdb2c37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0122 C7H7O3S- 1 171.0121 0.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.0122 197254096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396553.txt b/Eawag/MSBNK-Eawag-EQ00396553.txt new file mode 100644 index 0000000000..9eed88ddd7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396553.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00396553 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-1454e8526a626989f76c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -1.02 + 107.0502 C7H7O- 1 107.0502 -0.34 + 171.0121 C7H7O3S- 1 171.0121 -0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9573 11249511 60 + 107.0502 15548190 83 + 171.0121 186459920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396554.txt b/Eawag/MSBNK-Eawag-EQ00396554.txt new file mode 100644 index 0000000000..ef30067a67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396554.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00396554 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2900000000-665ed6ee890294558cf7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.83 + 107.0502 C7H7O- 1 107.0502 -0.2 + 171.0121 C7H7O3S- 1 171.0121 -0.16 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9573 35606724 444 + 107.0502 29749622 371 + 171.0121 79960232 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396555.txt b/Eawag/MSBNK-Eawag-EQ00396555.txt new file mode 100644 index 0000000000..50ba2986ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396555.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00396555 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9700000000-fc181bc25e08d78fb8f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.55 + 107.0502 C7H7O- 1 107.0502 -0.13 + 171.0121 C7H7O3S- 1 171.0121 0.01 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9573 60354328 999 + 107.0502 27765474 459 + 171.0121 23747336 393 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396556.txt b/Eawag/MSBNK-Eawag-EQ00396556.txt new file mode 100644 index 0000000000..d3821c78a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396556.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00396556 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9200000000-0d0f4e945dc4b7b77fd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.55 + 107.0502 C7H7O- 1 107.0502 0.02 + 171.0121 C7H7O3S- 1 171.0121 -0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9573 70860320 999 + 107.0502 17358058 244 + 171.0121 5478692 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396557.txt b/Eawag/MSBNK-Eawag-EQ00396557.txt new file mode 100644 index 0000000000..e79d6647c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396557.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00396557 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-fcd7fc3852a051481dc8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.55 + 107.0503 C7H7O- 1 107.0502 0.73 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9573 60792672 999 + 107.0503 3343331.5 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396558.txt b/Eawag/MSBNK-Eawag-EQ00396558.txt new file mode 100644 index 0000000000..0bdf99f260 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396558.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00396558 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-a2b97d7743054fdd6364 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 79.9573 66404392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00396559.txt b/Eawag/MSBNK-Eawag-EQ00396559.txt new file mode 100644 index 0000000000..fe3f6bd15a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00396559.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00396559 +RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3965 +CH$NAME: 4-Methylbenzenesulfonic acid +CH$NAME: p-Toluenesulfonic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H8O3S +CH$EXACT_MASS: 172.0194151 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O +CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) +CH$LINK: CAS 104-15-4 +CH$LINK: CHEBI 27849 +CH$LINK: KEGG C06677 +CH$LINK: PUBCHEM CID:6101 +CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5876 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.775 min +MS$FOCUSED_ION: BASE_PEAK 171.0121 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-a2b97d7743054fdd6364 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 79.9573 30419714 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398001.txt b/Eawag/MSBNK-Eawag-EQ00398001.txt new file mode 100644 index 0000000000..1424782f86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398001.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00398001 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kr-0900000000-4f524fd38a61122b7432 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0756 C7H9N2+ 1 121.076 -3.56 + 136.0994 C8H12N2+ 1 136.0995 -0.6 + 165.1385 C10H17N2+ 1 165.1386 -1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0756 2968423 13 + 136.0994 213727872 999 + 165.1385 107597520 502 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398002.txt b/Eawag/MSBNK-Eawag-EQ00398002.txt new file mode 100644 index 0000000000..e5edc13a95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398002.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00398002 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-200888504bd867bb557d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.076 C7H9N2+ 1 121.076 -0.53 + 136.0994 C8H12N2+ 1 136.0995 -0.38 + 165.1385 C10H17N2+ 1 165.1386 -0.72 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.076 2443450 12 + 136.0994 191408848 999 + 165.1385 92856880 484 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398003.txt b/Eawag/MSBNK-Eawag-EQ00398003.txt new file mode 100644 index 0000000000..2d6874d402 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398003.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00398003 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-13847f7a557e95fc6169 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0759 C7H9N2+ 1 121.076 -0.91 + 136.0994 C8H12N2+ 1 136.0995 -0.6 + 165.1385 C10H17N2+ 1 165.1386 -0.9 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0759 25905540 92 + 136.0994 280097024 999 + 165.1385 17937052 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398004.txt b/Eawag/MSBNK-Eawag-EQ00398004.txt new file mode 100644 index 0000000000..05ac0c5b3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398004.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00398004 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0079-0900000000-9a0dc274c297a197440f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0759 C7H9N2+ 1 121.076 -0.79 + 136.0994 C8H12N2+ 1 136.0995 -0.49 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 121.0759 82355096 580 + 136.0994 141809600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398005.txt b/Eawag/MSBNK-Eawag-EQ00398005.txt new file mode 100644 index 0000000000..9669c3de43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398005.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00398005 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-ecdb1dff3dc36d073a0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0572 C6H7N+ 1 93.0573 -1.48 + 94.0651 C6H8N+ 1 94.0651 -0.36 + 107.0602 C6H7N2+ 1 107.0604 -1.7 + 121.0759 C7H9N2+ 1 121.076 -0.91 + 136.0994 C8H12N2+ 1 136.0995 -0.71 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 93.0572 2685489 14 + 94.0651 3250194.2 16 + 107.0602 5037262.5 26 + 121.0759 191047232 999 + 136.0994 79109512 413 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398006.txt b/Eawag/MSBNK-Eawag-EQ00398006.txt new file mode 100644 index 0000000000..a2e1f665b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398006.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00398006 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-162565ee58765d32dc67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0572 C6H7N+ 1 93.0573 -0.83 + 94.065 C6H8N+ 1 94.0651 -1.01 + 107.0603 C6H7N2+ 1 107.0604 -0.85 + 121.0759 C7H9N2+ 1 121.076 -1.1 + 136.0994 C8H12N2+ 1 136.0995 -0.71 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 93.0572 9651482 48 + 94.065 13722949 69 + 107.0603 9906170 50 + 121.0759 197525376 999 + 136.0994 21248998 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398007.txt b/Eawag/MSBNK-Eawag-EQ00398007.txt new file mode 100644 index 0000000000..55783092a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398007.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00398007 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-8900000000-6ce9afa9704a3c048b3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.84 + 65.0385 C5H5+ 1 65.0386 -0.95 + 77.0385 C6H5+ 1 77.0386 -0.8 + 80.0494 C5H6N+ 1 80.0495 -1.39 + 92.0493 C6H6N+ 1 92.0495 -1.87 + 93.0572 C6H7N+ 1 93.0573 -0.58 + 94.065 C6H8N+ 1 94.0651 -0.85 + 105.0446 C6H5N2+ 1 105.0447 -0.9 + 107.0603 C6H7N2+ 1 107.0604 -0.92 + 121.0759 C7H9N2+ 1 121.076 -0.98 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0385 2111772.8 23 + 65.0385 5742521.5 62 + 77.0385 1209358.1 13 + 80.0494 5860579.5 63 + 92.0493 4550631 49 + 93.0572 44587512 485 + 94.065 39287452 428 + 105.0446 1646063.9 17 + 107.0603 16147230 175 + 121.0759 91665600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00398008.txt b/Eawag/MSBNK-Eawag-EQ00398008.txt new file mode 100644 index 0000000000..e03a69eb11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00398008.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ00398008 +RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3980 +CH$NAME: N,N-Diethyl-p-phenylenediamine +CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2 +CH$EXACT_MASS: 164.1313485 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 +CH$LINK: CAS 93-05-0 +CH$LINK: PUBCHEM CID:7120 +CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13839884 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min +MS$FOCUSED_ION: BASE_PEAK 165.1385 +MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9200000000-747c63487c704c0461e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.68 + 53.0385 C4H5+ 1 53.0386 -0.83 + 65.0385 C5H5+ 1 65.0386 -1.19 + 66.0463 C5H6+ 1 66.0464 -1.08 + 67.054 C5H7+ 1 67.0542 -3.38 + 77.0384 C6H5+ 1 77.0386 -1.98 + 80.0493 C5H6N+ 1 80.0495 -1.87 + 92.0494 C6H6N+ 1 92.0495 -1.29 + 93.0572 C6H7N+ 1 93.0573 -0.74 + 94.065 C6H8N+ 1 94.0651 -0.93 + 105.0447 C6H5N2+ 1 105.0447 -0.39 + 107.0603 C6H7N2+ 1 107.0604 -0.71 + 119.0602 C7H7N2+ 1 119.0604 -1.2 + 121.0759 C7H9N2+ 1 121.076 -1.04 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0229 1804834.9 27 + 53.0385 6542215 100 + 65.0385 28145338 431 + 66.0463 4371873 67 + 67.054 798989.4 12 + 77.0384 3144106.8 48 + 80.0493 16895782 259 + 92.0494 10825772 166 + 93.0572 65101504 999 + 94.065 29631474 454 + 105.0447 4375535.5 67 + 107.0603 13252020 203 + 119.0602 830536.4 12 + 121.0759 21428350 328 +// diff --git a/Eawag/MSBNK-Eawag-EQ00409201.txt b/Eawag/MSBNK-Eawag-EQ00409201.txt new file mode 100644 index 0000000000..e90f218f8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00409201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00409201 +RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4092 +CH$NAME: Etoxazole +CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H23F2NO2 +CH$EXACT_MASS: 359.1696854 +CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F +CH$IUPAC: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 +CH$LINK: CAS 153233-91-1 +CH$LINK: CHEBI 39329 +CH$LINK: KEGG C18495 +CH$LINK: PUBCHEM CID:153974 +CH$LINK: INCHIKEY IXSZQYVWNJNRAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135707 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-388 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.471 min +MS$FOCUSED_ION: BASE_PEAK 360.1769 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0009000000-bac538b45cf9c97f387a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 360.177 C21H24F2NO2+ 1 360.177 0.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 360.177 452641408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00409202.txt b/Eawag/MSBNK-Eawag-EQ00409202.txt new file mode 100644 index 0000000000..15d7743200 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00409202.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00409202 +RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4092 +CH$NAME: Etoxazole +CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H23F2NO2 +CH$EXACT_MASS: 359.1696854 +CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F +CH$IUPAC: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 +CH$LINK: CAS 153233-91-1 +CH$LINK: CHEBI 39329 +CH$LINK: KEGG C18495 +CH$LINK: PUBCHEM CID:153974 +CH$LINK: INCHIKEY IXSZQYVWNJNRAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135707 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-388 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.471 min +MS$FOCUSED_ION: BASE_PEAK 360.1769 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ikc-1609000000-76acabceac245beb8105 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.67 + 121.065 C8H9O+ 1 121.0648 1.61 + 141.0146 C7H3F2O+ 1 141.0146 -0.07 + 147.0807 C10H11O+ 1 147.0804 1.42 + 158.0415 C7H6F2NO+ 1 158.0412 1.69 + 177.1274 C12H17O+ 1 177.1274 0.02 + 203.1428 C14H19O+ 1 203.143 -1.3 + 233.0778 C14H11F2O+ 1 233.0772 2.28 + 261.1087 C16H15F2O+ 2 261.1085 0.61 + 304.1146 C17H16F2NO2+ 2 304.1144 0.63 + 360.1772 C21H24F2NO2+ 1 360.177 0.7 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0699 18843628 171 + 121.065 3919275.5 35 + 141.0146 62873800 570 + 147.0807 4506297.5 40 + 158.0415 7493957.5 68 + 177.1274 33542840 304 + 203.1428 7610099 69 + 233.0778 1374579 12 + 261.1087 6202435 56 + 304.1146 55179944 500 + 360.1772 110050544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00409203.txt b/Eawag/MSBNK-Eawag-EQ00409203.txt new file mode 100644 index 0000000000..4cd1f82d58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00409203.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00409203 +RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4092 +CH$NAME: Etoxazole +CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H23F2NO2 +CH$EXACT_MASS: 359.1696854 +CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F +CH$IUPAC: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 +CH$LINK: CAS 153233-91-1 +CH$LINK: CHEBI 39329 +CH$LINK: KEGG C18495 +CH$LINK: PUBCHEM CID:153974 +CH$LINK: INCHIKEY IXSZQYVWNJNRAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135707 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-388 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.471 min +MS$FOCUSED_ION: BASE_PEAK 360.1769 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1900000000-a98922e2202418335105 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.67 + 119.049 C8H7O+ 1 119.0491 -1.34 + 121.0647 C8H9O+ 1 121.0648 -0.53 + 141.0146 C7H3F2O+ 1 141.0146 -0.28 + 147.0803 C10H11O+ 1 147.0804 -0.86 + 158.0411 C7H6F2NO+ 1 158.0412 -0.53 + 177.1273 C12H17O+ 1 177.1274 -0.33 + 233.0774 C14H11F2O+ 1 233.0772 0.44 + 304.1146 C17H16F2NO2+ 2 304.1144 0.63 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0699 44941264 197 + 119.049 2419026.5 10 + 121.0647 4360482.5 19 + 141.0146 227189520 999 + 147.0803 5872151.5 25 + 158.0411 10825532 47 + 177.1273 18989822 83 + 233.0774 2411369.5 10 + 304.1146 9097433 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00409204.txt b/Eawag/MSBNK-Eawag-EQ00409204.txt new file mode 100644 index 0000000000..13be82be49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00409204.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00409204 +RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4092 +CH$NAME: Etoxazole +CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H23F2NO2 +CH$EXACT_MASS: 359.1696854 +CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F +CH$IUPAC: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 +CH$LINK: CAS 153233-91-1 +CH$LINK: CHEBI 39329 +CH$LINK: KEGG C18495 +CH$LINK: PUBCHEM CID:153974 +CH$LINK: INCHIKEY IXSZQYVWNJNRAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135707 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-388 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.471 min +MS$FOCUSED_ION: BASE_PEAK 360.1769 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1900000000-eb4233cb48315ef250d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.14 + 91.0542 C7H7+ 1 91.0542 -0.25 + 119.0489 C8H7O+ 1 119.0491 -1.79 + 141.0146 C7H3F2O+ 1 141.0146 -0.5 + 158.0415 C7H6F2NO+ 1 158.0412 1.79 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 38961876 155 + 91.0542 5778088.5 23 + 119.0489 3441433 13 + 141.0146 249705584 999 + 158.0415 5277839 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00409205.txt b/Eawag/MSBNK-Eawag-EQ00409205.txt new file mode 100644 index 0000000000..e27a92d2d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00409205.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00409205 +RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4092 +CH$NAME: Etoxazole +CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H23F2NO2 +CH$EXACT_MASS: 359.1696854 +CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F +CH$IUPAC: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 +CH$LINK: CAS 153233-91-1 +CH$LINK: CHEBI 39329 +CH$LINK: KEGG C18495 +CH$LINK: PUBCHEM CID:153974 +CH$LINK: INCHIKEY IXSZQYVWNJNRAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 135707 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-388 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.471 min +MS$FOCUSED_ION: BASE_PEAK 360.1769 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1900000000-373aa23543e3b38f288e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.41 + 91.0542 C7H7+ 1 91.0542 0.17 + 141.0145 C7H3F2O+ 1 141.0146 -1.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 20541068 133 + 91.0542 7078361 45 + 141.0145 154132976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00410201.txt b/Eawag/MSBNK-Eawag-EQ00410201.txt new file mode 100644 index 0000000000..2b199de0a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00410201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00410201 +RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4102 +CH$NAME: Penoxsulam +CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H14F5N5O5S +CH$EXACT_MASS: 483.0635806 +CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC +CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) +CH$LINK: CAS 219714-96-2 +CH$LINK: CHEBI 81776 +CH$LINK: KEGG C18481 +CH$LINK: PUBCHEM CID:11784975 +CH$LINK: INCHIKEY SYJGKVOENHZYMQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9959655 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-515 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.431 min +MS$FOCUSED_ION: BASE_PEAK 484.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0000900000-31ec9ac490c673a08904 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 484.0711 C16H15F5N5O5S+ 1 484.0709 0.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 484.0711 192826832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00410202.txt b/Eawag/MSBNK-Eawag-EQ00410202.txt new file mode 100644 index 0000000000..5cad1189f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00410202.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00410202 +RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4102 +CH$NAME: Penoxsulam +CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H14F5N5O5S +CH$EXACT_MASS: 483.0635806 +CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC +CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) +CH$LINK: CAS 219714-96-2 +CH$LINK: CHEBI 81776 +CH$LINK: KEGG C18481 +CH$LINK: PUBCHEM CID:11784975 +CH$LINK: INCHIKEY SYJGKVOENHZYMQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9959655 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-515 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.431 min +MS$FOCUSED_ION: BASE_PEAK 484.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001j-0600900000-f124e9838c39bcb81cf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0502 C6H7N2O2+ 3 139.0502 0.31 + 164.0568 C3H8F4N2O+ 4 164.0567 0.14 + 194.0673 C4H10F4N2O2+ 5 194.0673 -0.04 + 195.0751 CH15N4O5S+ 4 195.0758 -3.41 + 258.029 C7H8N5O4S+ 9 258.0292 -0.68 + 326.0892 C10H15F3N5O2S+ 7 326.0893 -0.26 + 444.0592 C16H13F3N5O5S+ 1 444.0584 1.86 + 484.0716 C16H15F5N5O5S+ 1 484.0709 1.48 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 139.0502 6224021 102 + 164.0568 1831332.9 30 + 194.0673 4354330.5 71 + 195.0751 39557720 651 + 258.029 1919219.8 31 + 326.0892 4221937 69 + 444.0592 12640788 208 + 484.0716 60629232 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00410203.txt b/Eawag/MSBNK-Eawag-EQ00410203.txt new file mode 100644 index 0000000000..d7142a0c74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00410203.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00410203 +RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4102 +CH$NAME: Penoxsulam +CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H14F5N5O5S +CH$EXACT_MASS: 483.0635806 +CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC +CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) +CH$LINK: CAS 219714-96-2 +CH$LINK: CHEBI 81776 +CH$LINK: KEGG C18481 +CH$LINK: PUBCHEM CID:11784975 +CH$LINK: INCHIKEY SYJGKVOENHZYMQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9959655 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-515 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.431 min +MS$FOCUSED_ION: BASE_PEAK 484.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0900000000-50aac00f8e07d0ed84ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0268 C5H4N2O2+ 2 124.0267 0.23 + 124.0507 C2H8F4O+ 2 124.0506 1.03 + 136.0619 C2H8F4N2+ 3 136.0618 0.52 + 139.0501 C6H7N2O2+ 2 139.0502 -0.57 + 165.0645 C6H7N5O+ 4 165.0645 -0.32 + 177.0641 CH14F3NO3S+ 4 177.0641 0.18 + 180.0515 C6H6N5O2+ 4 180.0516 -0.36 + 194.0672 C7H8N5O2+ 4 194.0673 -0.3 + 195.0751 CH15N4O5S+ 4 195.0758 -3.57 + 258.0292 C7H8N5O4S+ 10 258.0292 0.03 + 326.0891 C10H15F3N5O2S+ 7 326.0893 -0.54 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 124.0268 3646086.2 65 + 124.0507 1300002.8 23 + 136.0619 1975314.6 35 + 139.0501 6599756 118 + 165.0645 2453787.2 43 + 177.0641 1107261 19 + 180.0515 2177835.8 38 + 194.0672 11059013 197 + 195.0751 55826768 999 + 258.0292 685664.8 12 + 326.0891 3525923.2 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00410204.txt b/Eawag/MSBNK-Eawag-EQ00410204.txt new file mode 100644 index 0000000000..e06ef5d681 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00410204.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00410204 +RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4102 +CH$NAME: Penoxsulam +CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H14F5N5O5S +CH$EXACT_MASS: 483.0635806 +CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC +CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) +CH$LINK: CAS 219714-96-2 +CH$LINK: CHEBI 81776 +CH$LINK: KEGG C18481 +CH$LINK: PUBCHEM CID:11784975 +CH$LINK: INCHIKEY SYJGKVOENHZYMQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9959655 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-515 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.431 min +MS$FOCUSED_ION: BASE_PEAK 484.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ke-0900000000-40344170af577fb43e48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.75 + 70.0287 C3H4NO+ 1 70.0287 -0.97 + 81.0446 C4H5N2+ 1 81.0447 -1.18 + 95.0604 C5H7N2+ 2 95.0604 0.46 + 97.0399 C4H5N2O+ 1 97.0396 2.32 + 106.04 C2H6F4+ 2 106.04 0.23 + 107.024 C5H3N2O+ 2 107.024 0.07 + 109.0399 C5H5N2O+ 2 109.0396 2.01 + 111.0556 C5H7N2O+ 2 111.0553 2.92 + 124.0268 C5H4N2O2+ 2 124.0267 0.36 + 124.0614 FH11NO5+ 3 124.0616 -1.4 + 125.0351 F3H8N2S+ 3 125.0355 -2.92 + 125.0461 CH7F4NO+ 2 125.0458 1.94 + 137.0459 C2H7F4NO+ 2 137.0458 0.26 + 152.0448 C6H7F3O+ 4 152.0444 2.69 + 152.0572 C2H7FN5O2+ 3 152.0578 -4.06 + 165.0644 C6H7N5O+ 4 165.0645 -0.5 + 166.0724 C3H10F4N2O+ 4 166.0724 0.11 + 180.0516 C6H6N5O2+ 4 180.0516 0.06 + 194.0672 C7H8N5O2+ 4 194.0673 -0.46 + 195.075 CH15N4O5S+ 4 195.0758 -3.73 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0495 339950.8 16 + 70.0287 986512.2 49 + 81.0446 1346244.5 67 + 95.0604 1072000.4 53 + 97.0399 1183356.1 59 + 106.04 2927478.8 146 + 107.024 792825.2 39 + 109.0399 850197.8 42 + 111.0556 1283536.5 64 + 124.0268 6163074.5 307 + 124.0614 343334.4 17 + 125.0351 1028995.2 51 + 125.0461 552389.4 27 + 137.0459 517440.5 25 + 152.0448 6591687.5 329 + 152.0572 1019690.7 50 + 165.0644 5270791.5 263 + 166.0724 8717962 435 + 180.0516 3768390.2 188 + 194.0672 15595096 778 + 195.075 20015134 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00410251.txt b/Eawag/MSBNK-Eawag-EQ00410251.txt new file mode 100644 index 0000000000..ef2a791d49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00410251.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00410251 +RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4102 +CH$NAME: Penoxsulam +CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H14F5N5O5S +CH$EXACT_MASS: 483.0635806 +CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC +CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) +CH$LINK: CAS 219714-96-2 +CH$LINK: CHEBI 81776 +CH$LINK: KEGG C18481 +CH$LINK: PUBCHEM CID:11784975 +CH$LINK: INCHIKEY SYJGKVOENHZYMQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9959655 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.420 min +MS$FOCUSED_ION: BASE_PEAK 482.0567 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0000900000-3d0f96e9a0860412a904 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 482.0567 C16H13F5N5O5S- 1 482.0563 0.88 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 482.0567 120196896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00410252.txt b/Eawag/MSBNK-Eawag-EQ00410252.txt new file mode 100644 index 0000000000..b20afeb6da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00410252.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00410252 +RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4102 +CH$NAME: Penoxsulam +CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H14F5N5O5S +CH$EXACT_MASS: 483.0635806 +CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC +CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) +CH$LINK: CAS 219714-96-2 +CH$LINK: CHEBI 81776 +CH$LINK: KEGG C18481 +CH$LINK: PUBCHEM CID:11784975 +CH$LINK: INCHIKEY SYJGKVOENHZYMQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9959655 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.420 min +MS$FOCUSED_ION: BASE_PEAK 482.0567 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1201900000-7afe5caf1aab6f2e5d25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0096 C2H2FO- 1 61.0095 0.99 + 81.0158 C2H3F2O- 1 81.0157 0.44 + 179.0578 C4H9F4NO2- 7 179.0575 1.47 + 205.0282 C9H5F4O- 7 205.0282 0.2 + 221.9844 C9HFNO5- 7 221.9844 -0.17 + 353.075 C11H11F4N5O4- 8 353.0753 -0.8 + 386.0182 C10H8F4N5O5S- 4 386.0188 -1.44 + 452.0102 C14H7F5N5O5S- 1 452.0094 1.82 + 482.0569 C16H13F5N5O5S- 1 482.0563 1.32 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 61.0096 4719763 127 + 81.0158 3709046.8 100 + 179.0578 9699473 262 + 205.0282 576673.5 15 + 221.9844 1492764.5 40 + 353.075 1608176 43 + 386.0182 4682523 126 + 452.0102 3524393.5 95 + 482.0569 36899252 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413101.txt b/Eawag/MSBNK-Eawag-EQ00413101.txt new file mode 100644 index 0000000000..cee1c2c4e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413101.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00413101 +RECORD_TITLE: Acitretin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4131 +CH$NAME: Acitretin +CH$NAME: 9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid +CH$NAME: 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H26O3 +CH$EXACT_MASS: 326.1881947 +CH$SMILES: CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC +CH$IUPAC: InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23) +CH$LINK: CAS 55079-83-9 +CH$LINK: CHEBI 50172 +CH$LINK: PUBCHEM CID:41317 +CH$LINK: INCHIKEY IHUNBGSDBOWDMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37703 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.918 min +MS$FOCUSED_ION: BASE_PEAK 327.1949 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0409000000-f4881d103c66604f636f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.1114 C10H15O+ 1 151.1117 -2.01 + 159.0801 C11H11O+ 1 159.0804 -1.85 + 177.0905 C11H13O2+ 1 177.091 -2.61 + 267.1736 C19H23O+ 1 267.1743 -2.9 + 309.1845 C21H25O2+ 1 309.1849 -1.4 + 327.1949 C21H27O3+ 1 327.1955 -1.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 151.1114 2784681.8 132 + 159.0801 1260458.1 60 + 177.0905 11670190 556 + 267.1736 1035515.1 49 + 309.1845 8694097 414 + 327.1949 20932428 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413102.txt b/Eawag/MSBNK-Eawag-EQ00413102.txt new file mode 100644 index 0000000000..0cee14e663 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413102.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ00413102 +RECORD_TITLE: Acitretin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4131 +CH$NAME: Acitretin +CH$NAME: 9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid +CH$NAME: 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H26O3 +CH$EXACT_MASS: 326.1881947 +CH$SMILES: CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC +CH$IUPAC: InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23) +CH$LINK: CAS 55079-83-9 +CH$LINK: CHEBI 50172 +CH$LINK: PUBCHEM CID:41317 +CH$LINK: INCHIKEY IHUNBGSDBOWDMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37703 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.918 min +MS$FOCUSED_ION: BASE_PEAK 327.1949 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-057i-0921000000-1abd2f7743ee3b9655eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0696 C8H9+ 1 105.0699 -2.78 + 121.0646 C8H9O+ 1 121.0648 -1.29 + 131.0853 C10H11+ 1 131.0855 -1.66 + 133.101 C10H13+ 1 133.1012 -1.21 + 135.0803 C9H11O+ 1 135.0804 -0.83 + 149.0959 C10H13O+ 1 149.0961 -1.49 + 151.1114 C10H15O+ 1 151.1117 -2.31 + 159.0801 C11H11O+ 1 159.0804 -1.85 + 163.1115 C11H15O+ 1 163.1117 -1.59 + 177.0907 C11H13O2+ 1 177.091 -2 + 201.1269 C14H17O+ 1 201.1274 -2.68 + 227.1426 C16H19O+ 1 227.143 -1.9 + 240.15 C17H20O+ 1 240.1509 -3.5 + 241.1583 C17H21O+ 1 241.1587 -1.67 + 267.1735 C19H23O+ 1 267.1743 -3.24 + 281.1894 C20H25O+ 1 281.19 -2.18 + 309.1845 C21H25O2+ 1 309.1849 -1.2 + 327.1953 C21H27O3+ 1 327.1955 -0.59 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 105.0696 428426.5 42 + 121.0646 414094.1 40 + 131.0853 3410068 336 + 133.101 2311944.2 227 + 135.0803 1544435.1 152 + 149.0959 1748490.6 172 + 151.1114 2202142.2 216 + 159.0801 6449578.5 635 + 163.1115 1077405.4 106 + 177.0907 10138088 999 + 201.1269 1235089.8 121 + 227.1426 587754.6 57 + 240.15 284947.5 28 + 241.1583 346140.5 34 + 267.1735 3238573.5 319 + 281.1894 1572502.1 154 + 309.1845 3395612.8 334 + 327.1953 2816824.8 277 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413401.txt b/Eawag/MSBNK-Eawag-EQ00413401.txt new file mode 100644 index 0000000000..94aa7f0792 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413401.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00413401 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-486 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.170 min +MS$FOCUSED_ION: BASE_PEAK 354.1335 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.2381 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0004900000-1eeb84d070c1b1507d5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 310.1439 C19H20NO3+ 1 310.1438 0.39 + 354.1337 C20H20NO5+ 1 354.1336 0.17 + 382.1637 C22H24NO5+ 1 382.1649 -3.17 + 400.1757 C22H26NO6+ 1 400.1755 0.69 + 410.1965 C24H28NO5+ 1 410.1962 0.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 310.1439 44238.1 59 + 354.1337 421221 568 + 382.1637 54517.5 73 + 400.1757 740312.5 999 + 410.1965 265064.5 357 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413402.txt b/Eawag/MSBNK-Eawag-EQ00413402.txt new file mode 100644 index 0000000000..93063c9b65 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413402.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ00413402 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-486 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.170 min +MS$FOCUSED_ION: BASE_PEAK 354.1335 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.2381 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0019700000-2cbb50113329d4d110d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 268.1334 C17H18NO2+ 1 268.1332 0.55 + 310.1439 C19H20NO3+ 1 310.1438 0.3 + 354.1333 C20H20NO5+ 1 354.1336 -0.78 + 382.166 C22H24NO5+ 1 382.1649 2.82 + 400.1758 C22H26NO6+ 1 400.1755 0.84 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 268.1334 142172.3 170 + 310.1439 219360.7 262 + 354.1333 641161.3 766 + 382.166 96933.2 115 + 400.1758 835100.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413451.txt b/Eawag/MSBNK-Eawag-EQ00413451.txt new file mode 100644 index 0000000000..b350698de3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413451.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ00413451 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 454.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-0419600000-473118aeea1cbd40c2af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0452 C9H7O2- 1 147.0452 0.13 + 187.0975 C9H15O4- 1 187.0976 -0.26 + 250.1084 C13H16NO4- 1 250.1085 -0.21 + 266.1187 C17H16NO2- 1 266.1187 0.06 + 308.1291 C19H18NO3- 1 308.1292 -0.3 + 334.1086 C20H16NO4- 1 334.1085 0.35 + 380.149 C22H22NO5- 1 380.1503 -3.5 + 408.1818 C24H26NO5- 1 408.1816 0.35 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 147.0452 454092.1 97 + 187.0975 2312587.2 495 + 250.1084 345204.3 74 + 266.1187 473845.9 101 + 308.1291 1246922.1 267 + 334.1086 616364 132 + 380.149 4294669.5 920 + 408.1818 4659695.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413452.txt b/Eawag/MSBNK-Eawag-EQ00413452.txt new file mode 100644 index 0000000000..6927624fd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413452.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ00413452 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 454.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a5a-0839300000-128bec7e81c0996182ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0658 C4H9O- 1 73.0659 -1.19 + 101.0396 C8H5- 1 101.0397 -0.41 + 113.0244 C5H5O3- 1 113.0244 -0.06 + 117.0708 C9H9- 1 117.071 -1.48 + 147.0451 C9H7O2- 1 147.0452 -0.18 + 187.0975 C9H15O4- 1 187.0976 -0.58 + 234.0921 C16H12NO- 1 234.0924 -1.36 + 249.0794 C16H11NO2- 1 249.0795 -0.59 + 250.1085 C13H16NO4- 1 250.1085 -0.09 + 261.0799 C17H11NO2- 1 261.0795 1.42 + 262.0873 C17H12NO2- 1 262.0874 -0.05 + 266.1182 C17H16NO2- 1 266.1187 -1.55 + 278.1186 C18H16NO2- 1 278.1187 -0.21 + 280.1334 C18H18NO2- 1 280.1343 -3.38 + 288.0668 C18H10NO3- 1 288.0666 0.65 + 306.1137 C19H16NO3- 1 306.1136 0.5 + 308.129 C19H18NO3- 1 308.1292 -0.79 + 334.1084 C20H16NO4- 1 334.1085 -0.2 + 352.1189 C20H18NO5- 1 352.119 -0.41 + 380.1501 C22H22NO5- 1 380.1503 -0.53 + 408.1818 C24H26NO5- 1 408.1816 0.35 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 73.0658 341914.4 78 + 101.0396 840760.6 192 + 113.0244 1358009.9 310 + 117.0708 301071.8 68 + 147.0451 4369183 999 + 187.0975 800655.5 183 + 234.0921 117586.7 26 + 249.0794 85011.3 19 + 250.1085 662244.9 151 + 261.0799 299395.3 68 + 262.0873 588910.7 134 + 266.1182 307276.1 70 + 278.1186 1178444.8 269 + 280.1334 124536.5 28 + 288.0668 221568.9 50 + 306.1137 1269756.1 290 + 308.129 1109224.4 253 + 334.1084 1708096.2 390 + 352.1189 1247274.1 285 + 380.1501 3043730.8 695 + 408.1818 2967277 678 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413453.txt b/Eawag/MSBNK-Eawag-EQ00413453.txt new file mode 100644 index 0000000000..9b6671e3b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413453.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ00413453 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 454.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gvk-1962000000-fd6f271e0c0db618daf7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0346 C3H5O- 1 57.0346 -0.07 + 73.0659 C4H9O- 1 73.0659 -0.15 + 101.0397 C8H5- 1 101.0397 -0.19 + 103.0553 C8H7- 1 103.0553 -0.21 + 113.0244 C5H5O3- 1 113.0244 -0.54 + 117.0711 C9H9- 1 117.071 1.2 + 147.0451 C9H7O2- 1 147.0452 -0.18 + 178.0871 C10H12NO2- 1 178.0874 -1.42 + 205.0896 C15H11N- 1 205.0897 -0.57 + 206.0978 C15H12N- 1 206.0975 1.14 + 217.0896 C16H11N- 1 217.0897 -0.54 + 232.0764 C16H10NO- 1 232.0768 -1.76 + 233.0849 C16H11NO- 1 233.0846 1.25 + 234.0923 C16H12NO- 1 234.0924 -0.45 + 236.1079 C16H14NO- 1 236.1081 -0.58 + 246.0565 C16H8NO2- 1 246.0561 1.77 + 247.0642 C16H9NO2- 1 247.0639 1.45 + 250.1093 C13H16NO4- 1 250.1085 3.45 + 260.0717 C17H10NO2- 1 260.0717 -0.16 + 261.0795 C17H11NO2- 1 261.0795 -0.22 + 262.0876 C17H12NO2- 1 262.0874 1 + 278.118 C18H16NO2- 1 278.1187 -2.41 + 280.1346 C18H18NO2- 1 280.1343 1.2 + 306.0757 C18H12NO4- 1 306.0772 -4.96 + 306.1139 C19H16NO3- 1 306.1136 1 + 308.1293 C19H18NO3- 1 308.1292 0.2 + 334.1081 C20H16NO4- 1 334.1085 -1.2 + 352.1196 C20H18NO5- 1 352.119 1.5 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 57.0346 374196.5 127 + 73.0659 457180.3 155 + 101.0397 2030197.2 689 + 103.0553 568119.2 193 + 113.0244 1075752.4 365 + 117.0711 328956.1 111 + 147.0451 2939994.5 999 + 178.0871 130559.5 44 + 205.0896 519936.6 176 + 206.0978 210669.8 71 + 217.0896 247124.8 83 + 232.0764 300342.5 102 + 233.0849 377987.2 128 + 234.0923 524286.7 178 + 236.1079 151595.7 51 + 246.0565 134522.2 45 + 247.0642 64800.9 22 + 250.1093 237818.7 80 + 260.0717 207537.1 70 + 261.0795 791650.4 269 + 262.0876 866438.8 294 + 278.118 617000.8 209 + 280.1346 95753.4 32 + 306.0757 106026.9 36 + 306.1139 602871.8 204 + 308.1293 439549.6 149 + 334.1081 370919.2 126 + 352.1196 194561.2 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413454.txt b/Eawag/MSBNK-Eawag-EQ00413454.txt new file mode 100644 index 0000000000..dfeff55085 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413454.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ00413454 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 454.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2960000000-3bb04d9d29aa9e856326 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0345 C3H5O- 1 57.0346 -0.81 + 68.9981 C3HO2- 1 68.9982 -1.17 + 73.0658 C4H9O- 1 73.0659 -1.09 + 101.0396 C8H5- 1 101.0397 -0.49 + 103.0552 C8H7- 1 103.0553 -0.8 + 113.0244 C5H5O3- 1 113.0244 -0.4 + 117.0708 C9H9- 1 117.071 -1.74 + 119.0499 C8H7O- 1 119.0502 -2.69 + 147.0452 C9H7O2- 1 147.0452 0.23 + 149.0483 C8H7NO2- 1 149.0482 0.34 + 178.0872 C10H12NO2- 1 178.0874 -0.99 + 205.0899 C15H11N- 1 205.0897 0.85 + 206.0979 C15H12N- 1 206.0975 1.66 + 232.0768 C16H10NO- 1 232.0768 -0.12 + 233.0846 C16H11NO- 1 233.0846 0.01 + 234.0924 C16H12NO- 1 234.0924 -0.19 + 246.0558 C16H8NO2- 1 246.0561 -1.02 + 260.0714 C17H10NO2- 1 260.0717 -1.21 + 261.0796 C17H11NO2- 1 261.0795 0.37 + 262.0872 C17H12NO2- 1 262.0874 -0.39 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 57.0345 748455.5 227 + 68.9981 226122.1 68 + 73.0658 463824.8 140 + 101.0396 3291322.5 999 + 103.0552 879162.8 266 + 113.0244 559867.8 169 + 117.0708 154610.7 46 + 119.0499 170627 51 + 147.0452 942683.3 286 + 149.0483 99733.9 30 + 178.0872 90955.2 27 + 205.0899 725984.7 220 + 206.0979 307764.3 93 + 232.0768 451024.4 136 + 233.0846 333276.8 101 + 234.0924 736026 223 + 246.0558 599667.1 182 + 260.0714 239299.7 72 + 261.0796 405389 123 + 262.0872 438812 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413455.txt b/Eawag/MSBNK-Eawag-EQ00413455.txt new file mode 100644 index 0000000000..028cbc00d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413455.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ00413455 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 454.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2930000000-7b49b2cc54df650410d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0346 C3H5O- 1 57.0346 -0.47 + 68.9981 C3HO2- 1 68.9982 -1.28 + 73.0659 C4H9O- 1 73.0659 -0.36 + 101.0396 C8H5- 1 101.0397 -0.49 + 103.0552 C8H7- 1 103.0553 -0.73 + 113.0243 C5H5O3- 1 113.0244 -0.6 + 117.0707 C9H9- 1 117.071 -2 + 119.0501 C8H7O- 1 119.0502 -1.28 + 147.045 C9H7O2- 1 147.0452 -1.32 + 178.0659 C13H8N- 1 178.0662 -2.04 + 205.0894 C15H11N- 1 205.0897 -1.23 + 206.0974 C15H12N- 1 206.0975 -0.56 + 220.0765 C15H10NO- 1 220.0768 -1.12 + 232.0765 C16H10NO- 1 232.0768 -1.04 + 234.092 C16H12NO- 1 234.0924 -1.82 + 246.0558 C16H8NO2- 1 246.0561 -0.83 + 247.0641 C16H9NO2- 1 247.0639 0.96 + 261.0795 C17H11NO2- 1 261.0795 -0.1 + 262.0878 C17H12NO2- 1 262.0874 1.82 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.0346 777226.2 234 + 68.9981 159007.4 48 + 73.0659 199077.4 60 + 101.0396 3306020.8 999 + 103.0552 338795.7 102 + 113.0243 170167.1 51 + 117.0707 78095.3 23 + 119.0501 114438.7 34 + 147.045 155080.8 46 + 178.0659 92758.4 28 + 205.0894 215201.8 65 + 206.0974 202073.9 61 + 220.0765 83040.1 25 + 232.0765 200292.9 60 + 234.092 280390.5 84 + 246.0558 462001.2 139 + 247.0641 75050 22 + 261.0795 91533.9 27 + 262.0878 76993.8 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ00413456.txt b/Eawag/MSBNK-Eawag-EQ00413456.txt new file mode 100644 index 0000000000..9c07aaa7a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00413456.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00413456 +RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4134 +CH$NAME: Lacidipine +CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester +CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C26H33NO6 +CH$EXACT_MASS: 455.2307878 +CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C +CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 +CH$LINK: CAS 103890-78-4 +CH$LINK: PUBCHEM CID:68733 +CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 61981 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 454.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2910000000-3d899afdf0ccbaee13bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0346 C3H5O- 1 57.0346 -0.27 + 68.9983 C3HO2- 1 68.9982 1.26 + 73.0658 C4H9O- 1 73.0659 -1.19 + 101.0397 C8H5- 1 101.0397 -0.19 + 103.0553 C8H7- 1 103.0553 -0.51 + 105.0584 C7H7N- 1 105.0584 0.07 + 178.0659 C13H8N- 1 178.0662 -1.7 + 204.082 C15H10N- 1 204.0819 0.7 + 246.0566 C16H8NO2- 1 246.0561 2.39 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0346 939246.4 267 + 68.9983 105251.3 29 + 73.0658 123038.7 35 + 101.0397 3506329 999 + 103.0553 142027.8 40 + 105.0584 50808.4 14 + 178.0659 100954.4 28 + 204.082 113191.8 32 + 246.0566 310394.4 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ00414501.txt b/Eawag/MSBNK-Eawag-EQ00414501.txt new file mode 100644 index 0000000000..404e6d9f19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00414501.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00414501 +RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4145 +CH$NAME: 3-(Trifluoromethyl)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H6F3N +CH$EXACT_MASS: 161.0452339 +CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F +CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 +CH$LINK: CAS 98-16-8 +CH$LINK: PUBCHEM CID:7375 +CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7097 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.806 min +MS$FOCUSED_ION: BASE_PEAK 162.0523 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-a1ce4612154eb400a7c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0522 C7H7F3N+ 1 162.0525 -1.64 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 162.0522 21837298 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00414502.txt b/Eawag/MSBNK-Eawag-EQ00414502.txt new file mode 100644 index 0000000000..d4145661ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00414502.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00414502 +RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4145 +CH$NAME: 3-(Trifluoromethyl)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H6F3N +CH$EXACT_MASS: 161.0452339 +CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F +CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 +CH$LINK: CAS 98-16-8 +CH$LINK: PUBCHEM CID:7375 +CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7097 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.806 min +MS$FOCUSED_ION: BASE_PEAK 162.0523 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-de4b1b1f83d84cea3e91 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0523 C7H7F3N+ 1 162.0525 -1.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 162.0523 18005192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00414503.txt b/Eawag/MSBNK-Eawag-EQ00414503.txt new file mode 100644 index 0000000000..3b10a78934 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00414503.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ00414503 +RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4145 +CH$NAME: 3-(Trifluoromethyl)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H6F3N +CH$EXACT_MASS: 161.0452339 +CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F +CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 +CH$LINK: CAS 98-16-8 +CH$LINK: PUBCHEM CID:7375 +CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7097 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.806 min +MS$FOCUSED_ION: BASE_PEAK 162.0523 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-3034e329b73cf1bf8025 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0572 C6H7N+ 1 93.0573 -1.28 + 142.046 C7H6F2N+ 1 142.0463 -2 + 162.0522 C7H7F3N+ 1 162.0525 -2.01 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 93.0572 1006897.6 67 + 142.046 980786.2 65 + 162.0522 15008794 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00414504.txt b/Eawag/MSBNK-Eawag-EQ00414504.txt new file mode 100644 index 0000000000..2d83399128 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00414504.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00414504 +RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4145 +CH$NAME: 3-(Trifluoromethyl)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H6F3N +CH$EXACT_MASS: 161.0452339 +CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F +CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 +CH$LINK: CAS 98-16-8 +CH$LINK: PUBCHEM CID:7375 +CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7097 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.806 min +MS$FOCUSED_ION: BASE_PEAK 162.0523 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-2900000000-16ffcb062fc65e4c830e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0572 C6H7N+ 1 93.0573 -0.87 + 142.0462 C7H6F2N+ 1 142.0463 -0.82 + 145.0259 C7H4F3+ 1 145.026 -0.35 + 162.0523 C7H7F3N+ 1 162.0525 -1.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 93.0572 4202226.5 389 + 142.0462 3207323 297 + 145.0259 674815.9 62 + 162.0523 10781633 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00414505.txt b/Eawag/MSBNK-Eawag-EQ00414505.txt new file mode 100644 index 0000000000..f477f330c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00414505.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00414505 +RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4145 +CH$NAME: 3-(Trifluoromethyl)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H6F3N +CH$EXACT_MASS: 161.0452339 +CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F +CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 +CH$LINK: CAS 98-16-8 +CH$LINK: PUBCHEM CID:7375 +CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7097 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.806 min +MS$FOCUSED_ION: BASE_PEAK 162.0523 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-5900000000-1624ca32507252736545 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 -0.06 + 93.0572 C6H7N+ 1 93.0573 -0.78 + 142.0461 C7H6F2N+ 1 142.0463 -1.04 + 145.0258 C7H4F3+ 1 145.026 -0.87 + 162.0523 C7H7F3N+ 1 162.0525 -1.07 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0386 232055.5 39 + 93.0572 5841891.5 999 + 142.0461 3504807.8 599 + 145.0258 2091138.4 357 + 162.0523 3794954.2 648 +// diff --git a/Eawag/MSBNK-Eawag-EQ00414506.txt b/Eawag/MSBNK-Eawag-EQ00414506.txt new file mode 100644 index 0000000000..05464e408b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00414506.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00414506 +RECORD_TITLE: 3-(Trifluoromethyl)aniline; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4145 +CH$NAME: 3-(Trifluoromethyl)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H6F3N +CH$EXACT_MASS: 161.0452339 +CH$SMILES: C1=CC(=CC(=C1)N)C(F)(F)F +CH$IUPAC: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 +CH$LINK: CAS 98-16-8 +CH$LINK: PUBCHEM CID:7375 +CH$LINK: INCHIKEY VIUDTWATMPPKEL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7097 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.806 min +MS$FOCUSED_ION: BASE_PEAK 162.0523 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-7900000000-bf677e1c5ca3748a1b8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.35 + 92.0495 C6H6N+ 1 92.0495 0.54 + 93.0572 C6H7N+ 1 93.0573 -0.95 + 125.0196 C7H3F2+ 1 125.0197 -1.15 + 142.0462 C7H6F2N+ 1 142.0463 -0.93 + 145.0258 C7H4F3+ 1 145.026 -1.3 + 162.0523 C7H7F3N+ 1 162.0525 -1.26 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0385 152172 30 + 92.0495 61054.2 12 + 93.0572 4993395 999 + 125.0196 112458.4 22 + 142.0462 2237561.5 447 + 145.0258 3222261.5 644 + 162.0523 771515.1 154 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416351.txt b/Eawag/MSBNK-Eawag-EQ00416351.txt new file mode 100644 index 0000000000..978136f722 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416351.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00416351 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-55e47458e8570d661e60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.9762 H2NO3S- 1 95.9761 0.99 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 95.9762 60935836 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416352.txt b/Eawag/MSBNK-Eawag-EQ00416352.txt new file mode 100644 index 0000000000..2e4923ae39 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416352.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416352 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-ca746fbf2cbd0ff4790d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.12 + 95.9762 H2NO3S- 1 95.9761 0.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 629278.8 10 + 95.9762 62199204 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416353.txt b/Eawag/MSBNK-Eawag-EQ00416353.txt new file mode 100644 index 0000000000..21a01e6f67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416353.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416353 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-3c53ddb57a0632ae5b42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.41 + 95.9762 H2NO3S- 1 95.9761 1.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 2477794.5 42 + 95.9762 58314272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416354.txt b/Eawag/MSBNK-Eawag-EQ00416354.txt new file mode 100644 index 0000000000..b2294dbf8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416354.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416354 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-3b78ca44367eb10cd495 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.03 + 95.9762 H2NO3S- 1 95.9761 0.99 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 7621399 155 + 95.9762 48896888 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416355.txt b/Eawag/MSBNK-Eawag-EQ00416355.txt new file mode 100644 index 0000000000..36a21833c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416355.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416355 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-38e7bb7c4a0fa99ae9ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.41 + 95.9762 H2NO3S- 1 95.9761 1.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 14621977 458 + 95.9762 31860452 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416356.txt b/Eawag/MSBNK-Eawag-EQ00416356.txt new file mode 100644 index 0000000000..c1d984aa96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416356.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416356 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004j-9000000000-5df02e7f87b306d9e713 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 -0.07 + 95.9761 H2NO3S- 1 95.9761 0.51 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 25132288 999 + 95.9761 22717076 902 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416357.txt b/Eawag/MSBNK-Eawag-EQ00416357.txt new file mode 100644 index 0000000000..9f2f2843a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416357.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416357 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-a488dfcf568f2ed895ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.5 + 95.9762 H2NO3S- 1 95.9761 0.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 31277094 999 + 95.9762 6256320 199 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416358.txt b/Eawag/MSBNK-Eawag-EQ00416358.txt new file mode 100644 index 0000000000..99b0c9ad61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416358.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416358 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-3cc6cc252ab2783449b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.6 + 95.9761 H2NO3S- 1 95.9761 0.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 26046066 999 + 95.9761 1453745.5 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00416359.txt b/Eawag/MSBNK-Eawag-EQ00416359.txt new file mode 100644 index 0000000000..cf55a2cdf2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00416359.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00416359 +RECORD_TITLE: Sulfamic acid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4163 +CH$NAME: Sulfamic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: H3NO3S +CH$EXACT_MASS: 96.98336396 +CH$SMILES: NS(=O)(=O)O +CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) +CH$LINK: CAS 5329-14-6 +CH$LINK: CHEBI 9330 +CH$LINK: PUBCHEM CID:5987 +CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5767 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-119 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.792 min +MS$FOCUSED_ION: BASE_PEAK 95.9761 +MS$FOCUSED_ION: PRECURSOR_M/Z 95.9761 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-90b42fb3704ceaac3faf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 0.5 + 95.9762 H2NO3S- 1 95.9761 0.83 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9574 18532612 999 + 95.9762 302029.7 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00425801.txt b/Eawag/MSBNK-Eawag-EQ00425801.txt new file mode 100644 index 0000000000..a534e682c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00425801.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00425801 +RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4258 +CH$NAME: Clofibrate +CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClO3 +CH$EXACT_MASS: 242.070972 +CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 +CH$LINK: CAS 637-07-0 +CH$LINK: CHEBI 3750 +CH$LINK: KEGG C06916 +CH$LINK: PUBCHEM CID:2796 +CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2694 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min +MS$FOCUSED_ION: BASE_PEAK 243.0784 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014r-5900000000-cd5eb64ff06f4d7399b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.3 + 69.0335 C4H5O+ 1 69.0335 0.52 + 87.0441 C4H7O2+ 1 87.0441 -0.03 + 87.0804 C5H11O+ 1 87.0804 -0.13 + 115.0753 C6H11O2+ 1 115.0754 -0.18 + 141.0102 C7H6ClO+ 1 141.0102 0.11 + 169.0414 C9H10ClO+ 1 169.0415 -0.59 + 197.0363 C10H10ClO2+ 1 197.0364 -0.32 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.0491 1204329 236 + 69.0335 161557.4 31 + 87.0441 2742720 538 + 87.0804 3160689.2 620 + 115.0753 3273423.5 642 + 141.0102 138491.4 27 + 169.0414 5086775.5 999 + 197.0363 3575063.2 702 +// diff --git a/Eawag/MSBNK-Eawag-EQ00425802.txt b/Eawag/MSBNK-Eawag-EQ00425802.txt new file mode 100644 index 0000000000..a37a397d99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00425802.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00425802 +RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4258 +CH$NAME: Clofibrate +CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClO3 +CH$EXACT_MASS: 242.070972 +CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 +CH$LINK: CAS 637-07-0 +CH$LINK: CHEBI 3750 +CH$LINK: KEGG C06916 +CH$LINK: PUBCHEM CID:2796 +CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2694 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min +MS$FOCUSED_ION: BASE_PEAK 243.0784 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014r-8900000000-48b241190d95c6366d71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.23 + 69.0335 C4H5O+ 1 69.0335 -0.48 + 87.0441 C4H7O2+ 1 87.0441 0.14 + 87.0805 C5H11O+ 1 87.0804 0.13 + 115.0753 C6H11O2+ 1 115.0754 -0.18 + 129.0099 C6H6ClO+ 1 129.0102 -1.99 + 141.0101 C7H6ClO+ 1 141.0102 -0.21 + 162.0675 C10H10O2+ 1 162.0675 -0.43 + 169.0414 C9H10ClO+ 1 169.0415 -0.5 + 179.0257 C10H8ClO+ 1 179.0258 -0.59 + 197.0364 C10H10ClO2+ 1 197.0364 -0.09 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.0491 2751181.5 428 + 69.0335 222671 34 + 87.0441 4228343.5 658 + 87.0805 3288454.8 511 + 115.0753 1277341.8 198 + 129.0099 115786 18 + 141.0101 730126.1 113 + 162.0675 90568.2 14 + 169.0414 6417622.5 999 + 179.0257 86096.6 13 + 197.0364 2273964 353 +// diff --git a/Eawag/MSBNK-Eawag-EQ00425803.txt b/Eawag/MSBNK-Eawag-EQ00425803.txt new file mode 100644 index 0000000000..574b672c30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00425803.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00425803 +RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4258 +CH$NAME: Clofibrate +CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClO3 +CH$EXACT_MASS: 242.070972 +CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 +CH$LINK: CAS 637-07-0 +CH$LINK: CHEBI 3750 +CH$LINK: KEGG C06916 +CH$LINK: PUBCHEM CID:2796 +CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2694 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min +MS$FOCUSED_ION: BASE_PEAK 243.0784 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05n3-9700000000-eba141bd994f40635cfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.43 + 69.0334 C4H5O+ 1 69.0335 -0.92 + 87.0441 C4H7O2+ 1 87.0441 0.06 + 87.0804 C5H11O+ 1 87.0804 -0.04 + 115.0755 C6H11O2+ 1 115.0754 1.61 + 129.0101 C6H6ClO+ 1 129.0102 -0.58 + 141.0101 C7H6ClO+ 1 141.0102 -0.32 + 162.0676 C10H10O2+ 1 162.0675 0.42 + 169.0414 C9H10ClO+ 1 169.0415 -0.68 + 179.0259 C10H8ClO+ 1 179.0258 0.52 + 197.0362 C10H10ClO2+ 1 197.0364 -0.87 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.0491 4703685 999 + 69.0334 201549.5 42 + 87.0441 3099346.8 658 + 87.0804 1698269.4 360 + 115.0755 161216.7 34 + 129.0101 262032.7 55 + 141.0101 3073717 652 + 162.0676 196141.6 41 + 169.0414 3568780.5 757 + 179.0259 184332.1 39 + 197.0362 618137.2 131 +// diff --git a/Eawag/MSBNK-Eawag-EQ00425804.txt b/Eawag/MSBNK-Eawag-EQ00425804.txt new file mode 100644 index 0000000000..7ffb5c13aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00425804.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00425804 +RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4258 +CH$NAME: Clofibrate +CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClO3 +CH$EXACT_MASS: 242.070972 +CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 +CH$LINK: CAS 637-07-0 +CH$LINK: CHEBI 3750 +CH$LINK: KEGG C06916 +CH$LINK: PUBCHEM CID:2796 +CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2694 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min +MS$FOCUSED_ION: BASE_PEAK 243.0784 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4l-9700000000-b8c6eb6aa925418e3be9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.43 + 69.0335 C4H5O+ 1 69.0335 -0.59 + 87.0441 C4H7O2+ 1 87.0441 -0.03 + 87.0804 C5H11O+ 1 87.0804 -0.04 + 105.0696 C8H9+ 1 105.0699 -2.4 + 129.01 C6H6ClO+ 1 129.0102 -0.93 + 141.0101 C7H6ClO+ 1 141.0102 -0.32 + 144.0569 C10H8O+ 1 144.057 -0.29 + 169.0413 C9H10ClO+ 1 169.0415 -0.86 + 179.0255 C10H8ClO+ 1 179.0258 -1.95 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 59.0491 4840199 999 + 69.0335 108126.3 22 + 87.0441 1410684 291 + 87.0804 488281.6 100 + 105.0696 50887.2 10 + 129.01 327409.1 67 + 141.0101 3999321 825 + 144.0569 81015.6 16 + 169.0413 889345.6 183 + 179.0255 83507.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00425805.txt b/Eawag/MSBNK-Eawag-EQ00425805.txt new file mode 100644 index 0000000000..2d1602992b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00425805.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ00425805 +RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4258 +CH$NAME: Clofibrate +CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClO3 +CH$EXACT_MASS: 242.070972 +CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 +CH$LINK: CAS 637-07-0 +CH$LINK: CHEBI 3750 +CH$LINK: KEGG C06916 +CH$LINK: PUBCHEM CID:2796 +CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2694 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min +MS$FOCUSED_ION: BASE_PEAK 243.0784 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4l-9700000000-c7771c1d2aa5e2997b61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.1 + 59.0491 C3H7O+ 1 59.0491 -0.3 + 69.0335 C4H5O+ 1 69.0335 0.52 + 87.0441 C4H7O2+ 1 87.0441 0.32 + 87.0805 C5H11O+ 1 87.0804 0.48 + 94.0413 C6H6O+ 1 94.0413 -0.38 + 95.0491 C6H7O+ 1 95.0491 0.07 + 105.0699 C8H9+ 1 105.0699 -0.22 + 113.0153 C6H6Cl+ 1 113.0153 0.02 + 115.0542 C9H7+ 1 115.0542 -0.01 + 116.0619 C9H8+ 1 116.0621 -0.89 + 129.0101 C6H6ClO+ 1 129.0102 -0.58 + 141.0101 C7H6ClO+ 1 141.0102 -0.21 + 144.0568 C10H8O+ 1 144.057 -1.35 + 162.0676 C10H10O2+ 1 162.0675 0.14 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 53.0386 83652.8 16 + 59.0491 4956868 999 + 69.0335 104340.7 21 + 87.0441 494067.9 99 + 87.0805 152540.2 30 + 94.0413 52221.5 10 + 95.0491 222230.5 44 + 105.0699 69094.8 13 + 113.0153 281512.4 56 + 115.0542 73138.9 14 + 116.0619 81040.7 16 + 129.0101 335736 67 + 141.0101 4110784.8 828 + 144.0568 80814.9 16 + 162.0676 82245.6 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00425806.txt b/Eawag/MSBNK-Eawag-EQ00425806.txt new file mode 100644 index 0000000000..9bc9c9e9fb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00425806.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ00425806 +RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4258 +CH$NAME: Clofibrate +CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15ClO3 +CH$EXACT_MASS: 242.070972 +CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 +CH$LINK: CAS 637-07-0 +CH$LINK: CHEBI 3750 +CH$LINK: KEGG C06916 +CH$LINK: PUBCHEM CID:2796 +CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2694 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min +MS$FOCUSED_ION: BASE_PEAK 243.0784 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4l-9500000000-0879f44eab251e04acfa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.3 + 75.0229 C6H3+ 1 75.0229 -0.18 + 77.0385 C6H5+ 1 77.0386 -1.39 + 94.0414 C6H6O+ 1 94.0413 0.43 + 95.0491 C6H7O+ 1 95.0491 -0.18 + 105.07 C8H9+ 1 105.0699 0.87 + 113.0152 C6H6Cl+ 1 113.0153 -0.32 + 116.062 C9H8+ 1 116.0621 -0.82 + 129.0103 C6H6ClO+ 1 129.0102 0.73 + 141.0102 C7H6ClO+ 1 141.0102 -0.1 + 144.057 C10H8O+ 1 144.057 0.34 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.0491 4379425.5 999 + 75.0229 74385.6 16 + 77.0385 122474.6 27 + 94.0414 109498.2 24 + 95.0491 635919.2 145 + 105.07 71940.3 16 + 113.0152 543087.9 123 + 116.062 137406.2 31 + 129.0103 221617 50 + 141.0102 2491758.2 568 + 144.057 70014.9 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428701.txt b/Eawag/MSBNK-Eawag-EQ00428701.txt new file mode 100644 index 0000000000..cd78083d67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428701.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00428701 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-1f755e9fe90ec99dfa01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0911 C7H12NO+ 1 126.0913 -1.82 + 171.1487 C9H19N2O+ 1 171.1492 -2.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 126.0911 47024220 106 + 171.1487 439634784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428702.txt b/Eawag/MSBNK-Eawag-EQ00428702.txt new file mode 100644 index 0000000000..0f0a183660 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428702.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00428702 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-0900000000-5fee0c4978cb5c25abe5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0911 C7H12NO+ 1 126.0913 -2.24 + 171.1487 C9H19N2O+ 1 171.1492 -2.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 126.0911 209658160 999 + 171.1487 158581104 755 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428703.txt b/Eawag/MSBNK-Eawag-EQ00428703.txt new file mode 100644 index 0000000000..3eafdf5301 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428703.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00428703 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1900000000-8b22fbe93c0e5447025d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0334 C4H5O+ 1 69.0335 -1.82 + 98.0599 C5H8NO+ 1 98.06 -1.86 + 126.091 C7H12NO+ 1 126.0913 -2.3 + 171.1488 C9H19N2O+ 1 171.1492 -2.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0334 24757674 72 + 98.0599 27043940 78 + 126.091 342938464 999 + 171.1488 31800192 92 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428704.txt b/Eawag/MSBNK-Eawag-EQ00428704.txt new file mode 100644 index 0000000000..7a31af7504 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428704.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00428704 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00or-7900000000-b4cabe431b16835016c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -2.63 + 69.0334 C4H5O+ 1 69.0335 -1.6 + 98.0599 C5H8NO+ 1 98.06 -1.71 + 126.0911 C7H12NO+ 1 126.0913 -1.88 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0385 3771605 15 + 69.0334 124468888 513 + 98.0599 62971196 259 + 126.0911 242212016 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428705.txt b/Eawag/MSBNK-Eawag-EQ00428705.txt new file mode 100644 index 0000000000..0d16c1fb69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428705.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00428705 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9300000000-40272b45ee51741c2023 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -1.89 + 69.0334 C4H5O+ 1 69.0335 -1.71 + 86.0961 C5H12N+ 1 86.0964 -4.01 + 98.0599 C5H8NO+ 1 98.06 -1.78 + 126.0911 C7H12NO+ 1 126.0913 -1.94 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.0385 10207470 49 + 69.0334 205183328 999 + 86.0961 4417179 21 + 98.0599 47097636 229 + 126.0911 94077912 458 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428706.txt b/Eawag/MSBNK-Eawag-EQ00428706.txt new file mode 100644 index 0000000000..5d03e73870 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428706.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00428706 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-b28b6aa4c49914fae85e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -2.17 + 55.0541 C4H7+ 1 55.0542 -2.03 + 58.0651 C3H8N+ 1 58.0651 0.37 + 69.0334 C4H5O+ 1 69.0335 -1.71 + 86.0962 C5H12N+ 1 86.0964 -2.41 + 98.0598 C5H8NO+ 1 98.06 -2.17 + 126.0911 C7H12NO+ 1 126.0913 -1.64 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.0385 22249038 95 + 55.0541 2717022.5 11 + 58.0651 6158280 26 + 69.0334 232320976 999 + 86.0962 2673996.8 11 + 98.0598 25158968 108 + 126.0911 30613996 131 +// diff --git a/Eawag/MSBNK-Eawag-EQ00428707.txt b/Eawag/MSBNK-Eawag-EQ00428707.txt new file mode 100644 index 0000000000..5af795e085 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00428707.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00428707 +RECORD_TITLE: N-(3-Dimethylaminopropyl)methacrylamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4287 +CH$NAME: N-(3-Dimethylaminopropyl)methacrylamide +CH$NAME: N-(3-(Dimethylamino)propyl)methacrylamide +CH$NAME: N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H18N2O +CH$EXACT_MASS: 170.1419132 +CH$SMILES: CC(=C)C(=O)NCCCN(C)C +CH$IUPAC: InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12) +CH$LINK: CAS 5205-93-6 +CH$LINK: CHEBI 189271 +CH$LINK: PUBCHEM CID:78882 +CH$LINK: INCHIKEY GDFCSMCGLZFNFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71217 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.250 min +MS$FOCUSED_ION: BASE_PEAK 171.1487 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-740fb7aae3303015013f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -1.61 + 58.0651 C3H8N+ 1 58.0651 -1.14 + 69.0334 C4H5O+ 1 69.0335 -1.6 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 41.0385 28866196 375 + 58.0651 8064310.5 105 + 69.0334 76708608 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429301.txt b/Eawag/MSBNK-Eawag-EQ00429301.txt new file mode 100644 index 0000000000..a3bc8444c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429301.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00429301 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-141a29c3b15b4f870c18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0771 C4H8N5+ 1 126.0774 -2.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 126.0771 424261632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429302.txt b/Eawag/MSBNK-Eawag-EQ00429302.txt new file mode 100644 index 0000000000..7111bde234 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429302.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00429302 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-aa31426e4858125bcbeb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0772 C4H8N5+ 1 126.0774 -1.98 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 126.0772 478316128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429303.txt b/Eawag/MSBNK-Eawag-EQ00429303.txt new file mode 100644 index 0000000000..bcbe33c9bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429303.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00429303 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-ba65ebb522b2530f1d31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -0.93 + 84.0555 C3H6N3+ 1 84.0556 -1.28 + 85.0507 C2H5N4+ 1 85.0509 -1.56 + 126.0772 C4H8N5+ 1 126.0774 -2.1 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 43.029 8437726 25 + 84.0555 5994562.5 18 + 85.0507 19872542 59 + 126.0772 331530688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429304.txt b/Eawag/MSBNK-Eawag-EQ00429304.txt new file mode 100644 index 0000000000..a5f73f1288 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429304.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00429304 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-4900000000-b4e3a04532959c938234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0337 C2H4N+ 1 42.0338 -2.71 + 43.029 CH3N2+ 1 43.0291 -1.2 + 59.0603 C2H7N2+ 1 59.0604 -1.73 + 68.0242 C2H2N3+ 1 68.0243 -1.32 + 84.0555 C3H6N3+ 1 84.0556 -1.1 + 85.0508 C2H5N4+ 1 85.0509 -1.21 + 126.0772 C4H8N5+ 1 126.0774 -1.8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0337 3356432.2 17 + 43.029 27632820 146 + 59.0603 3421979.2 18 + 68.0242 3839956.2 20 + 84.0555 15423469 81 + 85.0508 40089812 212 + 126.0772 188524384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429305.txt b/Eawag/MSBNK-Eawag-EQ00429305.txt new file mode 100644 index 0000000000..df489102cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429305.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00429305 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004u-9500000000-addd1a909c4534160680 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.35 + 43.029 CH3N2+ 1 43.0291 -1.46 + 59.0603 C2H7N2+ 1 59.0604 -1.4 + 68.0242 C2H2N3+ 1 68.0243 -1.32 + 84.0555 C3H6N3+ 1 84.0556 -1.1 + 85.0508 C2H5N4+ 1 85.0509 -1.21 + 126.0772 C4H8N5+ 1 126.0774 -1.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0338 7210261 74 + 43.029 54260648 563 + 59.0603 6122170.5 63 + 68.0242 8734935 90 + 84.0555 23185550 240 + 85.0508 49863124 517 + 126.0772 96189576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429306.txt b/Eawag/MSBNK-Eawag-EQ00429306.txt new file mode 100644 index 0000000000..dfae8d69c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429306.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00429306 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9100000000-f04ba82085a37ca207f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.08 + 43.029 CH3N2+ 1 43.0291 -1.46 + 59.0603 C2H7N2+ 1 59.0604 -0.95 + 68.0242 C2H2N3+ 1 68.0243 -1.1 + 84.0555 C3H6N3+ 1 84.0556 -1.1 + 85.0508 C2H5N4+ 1 85.0509 -1.21 + 126.0772 C4H8N5+ 1 126.0774 -1.38 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0338 12057671 176 + 43.029 68250368 999 + 59.0603 5929514 86 + 68.0242 13120908 192 + 84.0555 20651804 302 + 85.0508 35248212 515 + 126.0772 32863158 481 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429307.txt b/Eawag/MSBNK-Eawag-EQ00429307.txt new file mode 100644 index 0000000000..19710c2f77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429307.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00429307 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-4ef2528770cd82f31f4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.08 + 43.029 CH3N2+ 1 43.0291 -1.37 + 59.0603 C2H7N2+ 1 59.0604 -1.21 + 68.0243 C2H2N3+ 1 68.0243 -0.88 + 84.0555 C3H6N3+ 1 84.0556 -0.91 + 85.0508 C2H5N4+ 1 85.0509 -0.85 + 126.0771 C4H8N5+ 1 126.0774 -2.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0338 17297898 214 + 43.029 80448304 999 + 59.0603 2681113.8 33 + 68.0243 16724027 207 + 84.0555 9133714 113 + 85.0508 9411262 116 + 126.0771 2318272 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429308.txt b/Eawag/MSBNK-Eawag-EQ00429308.txt new file mode 100644 index 0000000000..bc5b8991d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429308.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00429308 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-0856b00506cb0e1ea0f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.71 + 43.029 CH3N2+ 1 43.0291 -1.82 + 59.0602 C2H7N2+ 1 59.0604 -2.24 + 68.0242 C2H2N3+ 1 68.0243 -1.55 + 84.0557 C3H6N3+ 1 84.0556 0.54 + 85.0508 C2H5N4+ 1 85.0509 -0.58 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.0338 13287071 207 + 43.029 63906468 999 + 59.0602 1126849.9 17 + 68.0242 13017000 203 + 84.0557 1530698.9 23 + 85.0508 1438343 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429309.txt b/Eawag/MSBNK-Eawag-EQ00429309.txt new file mode 100644 index 0000000000..038404916a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429309.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00429309 +RECORD_TITLE: 6-Methyl-1,3,5-triazine-2,4-diamine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4293 +CH$NAME: 6-Methyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H7N5 +CH$EXACT_MASS: 125.0701452 +CH$SMILES: CC1=NC(=NC(=N1)N)N +CH$IUPAC: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) +CH$LINK: CAS 542-02-9 +CH$LINK: CHEBI 72475 +CH$LINK: PUBCHEM CID:10949 +CH$LINK: INCHIKEY NJYZCEFQAIUHSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10485 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.925 min +MS$FOCUSED_ION: BASE_PEAK 126.0771 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0774 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-a283b22d27d42ec990ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.26 + 43.029 CH3N2+ 1 43.0291 -1.46 + 68.0242 C2H2N3+ 1 68.0243 -1.21 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 42.0338 11733581 175 + 43.029 66965620 999 + 68.0242 11796285 175 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429401.txt b/Eawag/MSBNK-Eawag-EQ00429401.txt new file mode 100644 index 0000000000..35ee6dd207 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429401.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00429401 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-ca00d070e7ddace3b265 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1071 C6H13N2+ 1 113.1073 -2.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.1071 245373648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429402.txt b/Eawag/MSBNK-Eawag-EQ00429402.txt new file mode 100644 index 0000000000..360420da89 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429402.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00429402 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-ca00d070e7ddace3b265 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1071 C6H13N2+ 1 113.1073 -2.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.1071 266542224 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429403.txt b/Eawag/MSBNK-Eawag-EQ00429403.txt new file mode 100644 index 0000000000..b9bf80044d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429403.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00429403 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-b9203fbcfd58430c8062 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.107 C6H13N2+ 1 113.1073 -2.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.107 266414096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429404.txt b/Eawag/MSBNK-Eawag-EQ00429404.txt new file mode 100644 index 0000000000..dc3da3a87c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429404.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00429404 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-ca00d070e7ddace3b265 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1071 C6H13N2+ 1 113.1073 -2.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.1071 183675536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429405.txt b/Eawag/MSBNK-Eawag-EQ00429405.txt new file mode 100644 index 0000000000..59fa2b2ecf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429405.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00429405 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-a4e9a1995a0bd1e1622c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.76 + 70.065 C4H8N+ 1 70.0651 -1.41 + 84.0806 C5H10N+ 1 84.0808 -1.52 + 113.1071 C6H13N2+ 1 113.1073 -2.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0494 3748927.2 20 + 70.065 2996604 16 + 84.0806 5224692 28 + 113.1071 182539648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429406.txt b/Eawag/MSBNK-Eawag-EQ00429406.txt new file mode 100644 index 0000000000..14ba1e8f27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429406.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00429406 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-5d2d10d5a58356484167 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.42 + 58.0651 C3H8N+ 1 58.0651 -1.27 + 70.065 C4H8N+ 1 70.0651 -1.41 + 84.0682 C4H8N2+ 1 84.0682 0.41 + 84.0806 C5H10N+ 1 84.0808 -1.52 + 113.1071 C6H13N2+ 1 113.1073 -1.87 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0494 8309270 60 + 58.0651 3269030.2 23 + 70.065 5502686.5 40 + 84.0682 2376820.2 17 + 84.0806 9817851 72 + 113.1071 136192688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429407.txt b/Eawag/MSBNK-Eawag-EQ00429407.txt new file mode 100644 index 0000000000..bbed1b8bc1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429407.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00429407 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-8900000000-00c137da172e827f2c04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -2.91 + 42.0338 C2H4N+ 1 42.0338 -1.71 + 43.0541 C3H7+ 1 43.0542 -1.94 + 44.0494 C2H6N+ 1 44.0495 -2.3 + 56.0494 C3H6N+ 1 56.0495 -1.36 + 58.065 C3H8N+ 1 58.0651 -1.47 + 70.065 C4H8N+ 1 70.0651 -1.41 + 84.0681 C4H8N2+ 1 84.0682 -1.58 + 84.0807 C5H10N+ 1 84.0808 -1.34 + 98.0838 C5H10N2+ 1 98.0838 -0.52 + 113.1071 C6H13N2+ 1 113.1073 -1.87 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.0385 734475.4 13 + 42.0338 3178348.2 56 + 43.0541 749652.6 13 + 44.0494 1398213 25 + 56.0494 15286464 273 + 58.065 4170937 74 + 70.065 11679730 208 + 84.0681 3404522.8 60 + 84.0807 12809607 229 + 98.0838 907916.8 16 + 113.1071 55860016 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429408.txt b/Eawag/MSBNK-Eawag-EQ00429408.txt new file mode 100644 index 0000000000..def1ab5e98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429408.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00429408 +RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4294 +CH$NAME: 1,4-Diazabicyclo[2.2.2]octane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12N2 +CH$EXACT_MASS: 112.1000484 +CH$SMILES: C1CN2CCN1CC2 +CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 +CH$LINK: CAS 280-57-9 +CH$LINK: CHEBI 151129 +CH$LINK: PUBCHEM CID:9237 +CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8882 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-136 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 113.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0c0r-9200000000-c79cbbefc511d4f5465a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.4 + 42.0338 C2H4N+ 1 42.0338 -1.62 + 43.0541 C3H7+ 1 43.0542 -1.86 + 44.0494 C2H6N+ 1 44.0495 -1.95 + 56.0494 C3H6N+ 1 56.0495 -1.63 + 58.0651 C3H8N+ 1 58.0651 -1.27 + 68.0494 C4H6N+ 1 68.0495 -0.84 + 70.065 C4H8N+ 1 70.0651 -1.63 + 83.0602 C4H7N2+ 1 83.0604 -2.09 + 84.068 C4H8N2+ 1 84.0682 -2.49 + 84.0807 C5H10N+ 1 84.0808 -1.43 + 98.0836 C5H10N2+ 1 98.0838 -2.78 + 113.1071 C6H13N2+ 1 113.1073 -1.94 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0386 1181694.5 72 + 42.0338 5930811 363 + 43.0541 1068590.4 65 + 44.0494 2726364 166 + 56.0494 15486708 948 + 58.0651 3501165.5 214 + 68.0494 1153371.5 70 + 70.065 10723490 656 + 83.0602 1713479.1 104 + 84.068 2558108.8 156 + 84.0807 8525699 522 + 98.0836 553592.4 33 + 113.1071 16316329 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429901.txt b/Eawag/MSBNK-Eawag-EQ00429901.txt new file mode 100644 index 0000000000..26e8e99975 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00429901 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-cd2cbed74f4ed7eead3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.1016 C6H14NO2+ 1 132.1019 -2.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 132.1016 261273376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429902.txt b/Eawag/MSBNK-Eawag-EQ00429902.txt new file mode 100644 index 0000000000..144c794953 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429902.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00429902 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-d8316582ee96cdc9571e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.0912 C6H12NO+ 1 114.0913 -1.21 + 132.1016 C6H14NO2+ 1 132.1019 -2.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 114.0912 4893846 20 + 132.1016 235039296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429903.txt b/Eawag/MSBNK-Eawag-EQ00429903.txt new file mode 100644 index 0000000000..8c9e05105b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429903.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00429903 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-61e91710049153ca7d17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0756 C4H10NO+ 1 88.0757 -1.53 + 114.0911 C6H12NO+ 1 114.0913 -1.81 + 132.1016 C6H14NO2+ 1 132.1019 -2.25 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0756 3841788.8 19 + 114.0911 23921694 120 + 132.1016 198988928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429904.txt b/Eawag/MSBNK-Eawag-EQ00429904.txt new file mode 100644 index 0000000000..64e8b557c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429904.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00429904 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-2900000000-7587b285f492763ae22a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0337 C2H4N+ 1 42.0338 -1.81 + 45.0334 C2H5O+ 1 45.0335 -2.15 + 70.065 C4H8N+ 1 70.0651 -1.74 + 84.0806 C5H10N+ 1 84.0808 -1.98 + 86.0962 C5H12N+ 1 86.0964 -2.14 + 88.0755 C4H10NO+ 1 88.0757 -1.7 + 114.0911 C6H12NO+ 1 114.0913 -1.88 + 132.1016 C6H14NO2+ 1 132.1019 -2.25 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 42.0337 1464488.1 13 + 45.0334 3834035 34 + 70.065 16494517 148 + 84.0806 4309633.5 38 + 86.0962 1480848.1 13 + 88.0755 8942641 80 + 114.0911 37180420 334 + 132.1016 111159336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429905.txt b/Eawag/MSBNK-Eawag-EQ00429905.txt new file mode 100644 index 0000000000..3c6f1a9b6f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429905.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00429905 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01x0-6900000000-7e712ed9bb02198c1f26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.9 + 44.0494 C2H6N+ 1 44.0495 -2.13 + 45.0334 C2H5O+ 1 45.0335 -1.47 + 70.065 C4H8N+ 1 70.0651 -1.3 + 84.0807 C5H10N+ 1 84.0808 -1.34 + 86.0963 C5H12N+ 1 86.0964 -0.99 + 88.0756 C4H10NO+ 1 88.0757 -1.27 + 114.0911 C6H12NO+ 1 114.0913 -1.68 + 132.1017 C6H14NO2+ 1 132.1019 -1.78 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 42.0338 4763529 85 + 44.0494 1765257.2 31 + 45.0334 8952217 159 + 70.065 33196708 592 + 84.0807 6316994 112 + 86.0963 2077573.2 37 + 88.0756 11343809 202 + 114.0911 36621020 653 + 132.1017 55983884 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429906.txt b/Eawag/MSBNK-Eawag-EQ00429906.txt new file mode 100644 index 0000000000..76f4459fba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429906.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00429906 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0230-9400000000-949e33ef5db71c2f36f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.62 + 44.0494 C2H6N+ 1 44.0495 -1.95 + 45.0334 C2H5O+ 1 45.0335 -1.56 + 58.065 C3H8N+ 1 58.0651 -2.65 + 68.0494 C4H6N+ 1 68.0495 -1.4 + 70.065 C4H8N+ 1 70.0651 -1.3 + 84.0807 C5H10N+ 1 84.0808 -1.16 + 86.0964 C5H12N+ 1 86.0964 -0.64 + 88.0756 C4H10NO+ 1 88.0757 -1.27 + 114.0912 C6H12NO+ 1 114.0913 -1.55 + 132.1017 C6H14NO2+ 1 132.1019 -1.67 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 42.0338 7975354.5 205 + 44.0494 3153608.5 81 + 45.0334 15456185 397 + 58.065 1019370.7 26 + 68.0494 1823940.4 46 + 70.065 38836448 999 + 84.0807 6682424 171 + 86.0964 1924798 49 + 88.0756 10207313 262 + 114.0912 23393778 601 + 132.1017 20620368 530 +// diff --git a/Eawag/MSBNK-Eawag-EQ00429907.txt b/Eawag/MSBNK-Eawag-EQ00429907.txt new file mode 100644 index 0000000000..cbb00f2fcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00429907.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00429907 +RECORD_TITLE: 4-(2-Hydroxyethyl)morpholine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4299 +CH$NAME: 4-(2-Hydroxyethyl)morpholine +CH$NAME: 2-Morpholinoethanol +CH$NAME: 2-morpholin-4-ylethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.0946287 +CH$SMILES: C1COCCN1CCO +CH$IUPAC: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 +CH$LINK: CAS 622-40-2 +CH$LINK: CHEBI 67144 +CH$LINK: PUBCHEM CID:61163 +CH$LINK: INCHIKEY KKFDCBRMNNSAAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55110 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-156 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.785 min +MS$FOCUSED_ION: BASE_PEAK 132.1015 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dm-9000000000-8a0459908bc668a2d3cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -0.96 + 42.0338 C2H4N+ 1 42.0338 -1.44 + 43.0542 C3H7+ 1 43.0542 -1.68 + 44.0494 C2H6N+ 1 44.0495 -1.26 + 45.0334 C2H5O+ 1 45.0335 -1.56 + 56.0494 C3H6N+ 1 56.0495 -0.47 + 57.0573 C3H7N+ 1 57.0573 -0.75 + 68.0493 C4H6N+ 1 68.0495 -2.41 + 70.065 C4H8N+ 1 70.0651 -1.3 + 84.0806 C5H10N+ 1 84.0808 -1.8 + 88.0755 C4H10NO+ 1 88.0757 -2.39 + 114.0911 C6H12NO+ 1 114.0913 -1.68 + 132.1016 C6H14NO2+ 1 132.1019 -2.48 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0385 1305484.8 66 + 42.0338 8614794 439 + 43.0542 638030.1 32 + 44.0494 3963757 202 + 45.0334 18765120 956 + 56.0494 1006537.9 51 + 57.0573 762451.6 38 + 68.0493 1825654.2 93 + 70.065 19589920 999 + 84.0806 1713906.5 87 + 88.0755 3114100 158 + 114.0911 3143023.8 160 + 132.1016 1407719 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432301.txt b/Eawag/MSBNK-Eawag-EQ00432301.txt new file mode 100644 index 0000000000..15437bc8d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432301.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00432301 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0009000000-b54ee44d36e62ca6861a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 313.1157 C15H16F3N2O2+ 1 313.1158 -0.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 313.1157 474831392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432302.txt b/Eawag/MSBNK-Eawag-EQ00432302.txt new file mode 100644 index 0000000000..f73ef6f168 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432302.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00432302 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0019000000-d4baa21dd3c9f3b7c695 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.0733 C12H10F3N2O+ 2 255.074 -2.6 + 270.0608 C12H9F3N2O2+ 2 270.0611 -1.11 + 295.1052 C15H14F3N2O+ 1 295.1053 -0.41 + 313.1156 C15H16F3N2O2+ 1 313.1158 -0.69 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 255.0733 4952122.5 14 + 270.0608 30948916 88 + 295.1052 7242283 20 + 313.1156 348126240 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432303.txt b/Eawag/MSBNK-Eawag-EQ00432303.txt new file mode 100644 index 0000000000..58c00edb6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432303.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00432303 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1093000000-689f02822a069d74725d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0447 C4H5N2+ 1 81.0447 -0.33 + 122.0836 C7H10N2+ 1 122.0838 -2.38 + 185.0708 C11H9N2O+ 1 185.0709 -0.88 + 189.0156 C8H4F3O2+ 1 189.0158 -0.93 + 241.0833 C13H12F3O+ 1 241.0835 -0.83 + 244.0582 C11H9F3NO2+ 1 244.058 0.71 + 255.0742 C12H10F3N2O+ 1 255.074 0.69 + 268.094 C14H13F3NO+ 1 268.0944 -1.23 + 269.0529 C12H8F3N2O2+ 2 269.0532 -1.2 + 270.0609 C12H9F3N2O2+ 2 270.0611 -0.54 + 295.1051 C15H14F3N2O+ 1 295.1053 -0.61 + 313.1159 C15H16F3N2O2+ 1 313.1158 0.09 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 81.0447 20333740 140 + 122.0836 2151403.2 14 + 185.0708 4291842 29 + 189.0156 7745411 53 + 241.0833 2056193 14 + 244.0582 3041553.2 21 + 255.0742 9706937 67 + 268.094 4384646.5 30 + 269.0529 8860033 61 + 270.0609 144155296 999 + 295.1051 10389829 72 + 313.1159 64194900 444 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432304.txt b/Eawag/MSBNK-Eawag-EQ00432304.txt new file mode 100644 index 0000000000..2e5ff8eea6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432304.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ00432304 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-1190000000-04ec4d141df3d6423610 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.94 + 80.0368 C4H4N2+ 1 80.0369 -0.66 + 81.0447 C4H5N2+ 1 81.0447 -0.43 + 130.065 C9H8N+ 1 130.0651 -0.75 + 157.0757 C10H9N2+ 1 157.076 -1.76 + 175.0364 C8H6F3O+ 1 175.0365 -0.62 + 185.0707 C11H9N2O+ 1 185.0709 -1.04 + 189.0156 C8H4F3O2+ 1 189.0158 -0.85 + 214.0473 C10H7F3NO+ 2 214.0474 -0.4 + 241.058 C11H8F3N2O+ 2 241.0583 -1.44 + 242.0411 C14H6F2NO+ 1 242.0412 -0.44 + 244.0577 C11H9F3NO2+ 2 244.058 -1.35 + 268.0943 C14H13F3NO+ 1 268.0944 -0.43 + 269.0532 C12H8F3N2O2+ 2 269.0532 -0.07 + 270.061 C12H9F3N2O2+ 2 270.0611 -0.32 + 313.1157 C15H16F3N2O2+ 1 313.1158 -0.59 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 54.0338 2246485.5 23 + 80.0368 3027765.2 31 + 81.0447 28149842 290 + 130.065 980362.5 10 + 157.0757 1741468.4 17 + 175.0364 1695959.6 17 + 185.0707 18450112 190 + 189.0156 12320360 127 + 214.0473 1980413.2 20 + 241.058 6027074.5 62 + 242.0411 1312459.1 13 + 244.0577 2027379.9 20 + 268.0943 1827109 18 + 269.0532 52596836 542 + 270.061 96825776 999 + 313.1157 2131529.5 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432305.txt b/Eawag/MSBNK-Eawag-EQ00432305.txt new file mode 100644 index 0000000000..e1d9435ec3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432305.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00432305 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-3390000000-e49c3e28079396a41923 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.26 + 80.0369 C4H4N2+ 1 80.0369 -0.47 + 81.0447 C4H5N2+ 1 81.0447 0.04 + 115.0544 C9H7+ 1 115.0542 1.38 + 130.0651 C9H8N+ 1 130.0651 -0.16 + 155.0605 C10H7N2+ 1 155.0604 0.61 + 157.0762 C10H9N2+ 1 157.076 1.35 + 158.0598 C10H8NO+ 1 158.06 -1.59 + 175.0361 C8H6F3O+ 2 175.0365 -2.54 + 183.0555 C11H7N2O+ 1 183.0553 1.05 + 185.0709 C11H9N2O+ 1 185.0709 -0.22 + 189.0147 C11H3F2O+ 1 189.0146 0.27 + 214.0471 C10H7F3NO+ 2 214.0474 -1.54 + 241.058 C11H8F3N2O+ 2 241.0583 -1.44 + 242.0414 C14H6F2NO+ 2 242.0412 0.82 + 269.0532 C12H8F3N2O2+ 2 269.0532 -0.07 + 270.061 C12H9F3N2O2+ 2 270.0611 -0.32 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 54.0338 5033973 58 + 80.0369 5987527 69 + 81.0447 33844136 394 + 115.0544 1485820.6 17 + 130.0651 4574055 53 + 155.0605 1876352.1 21 + 157.0762 2744855.2 32 + 158.0598 2150270 25 + 175.0361 3054277.5 35 + 183.0555 1265475.9 14 + 185.0709 17347310 202 + 189.0147 11692162 136 + 214.0471 10671746 124 + 241.058 9338476 108 + 242.0414 6932490 80 + 269.0532 85613496 999 + 270.061 17135478 199 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432306.txt b/Eawag/MSBNK-Eawag-EQ00432306.txt new file mode 100644 index 0000000000..7428d2c0d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432306.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ00432306 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-015i-4690000000-a1c6a992a77a67de7a64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.23 + 80.0369 C4H4N2+ 1 80.0369 0.1 + 81.0447 C4H5N2+ 1 81.0447 -0.15 + 123.0352 C6H4FN2+ 1 123.0353 -0.71 + 129.0697 C10H9+ 1 129.0699 -1.05 + 130.0651 C9H8N+ 1 130.0651 -0.4 + 146.0601 C9H8NO+ 1 146.06 0.36 + 155.06 C10H7N2+ 1 155.0604 -2.64 + 157.0764 C10H9N2+ 1 157.076 2.22 + 158.0598 C10H8NO+ 1 158.06 -1.78 + 175.0367 C8H6F3O+ 1 175.0365 1.21 + 185.071 C11H9N2O+ 1 185.0709 0.36 + 189.0145 C11H3F2O+ 1 189.0146 -0.53 + 199.0365 C10H6F3O+ 1 199.0365 -0.3 + 214.0472 C10H7F3NO+ 2 214.0474 -1.19 + 215.0315 C10H6F3O2+ 1 215.0314 0.37 + 241.0578 C11H8F3N2O+ 2 241.0583 -2.33 + 242.0424 C14H6F2NO+ 2 242.0412 4.99 + 269.0533 C12H8F3N2O2+ 2 269.0532 0.04 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 54.0338 11953118 201 + 80.0369 7419225 125 + 81.0447 39988128 674 + 123.0352 3806541.2 64 + 129.0697 804491.9 13 + 130.0651 8335797 140 + 146.0601 2176128.8 36 + 155.06 4044885 68 + 157.0764 2170300.5 36 + 158.0598 3237841.8 54 + 175.0367 3496699.5 59 + 185.071 10136564 171 + 189.0145 24410964 411 + 199.0365 10592663 178 + 214.0472 20011778 337 + 215.0315 4180725 70 + 241.0578 7775437.5 131 + 242.0424 18173428 306 + 269.0533 59205288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432307.txt b/Eawag/MSBNK-Eawag-EQ00432307.txt new file mode 100644 index 0000000000..605ede32c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432307.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ00432307 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-8910000000-1656c3e131156bfcb217 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 1.42 + 54.0338 C3H4N+ 1 54.0338 -0.16 + 68.9945 CF3+ 1 68.9947 -1.77 + 75.0228 C6H3+ 1 75.0229 -1.65 + 77.0388 C6H5+ 1 77.0386 2.61 + 80.0369 C4H4N2+ 1 80.0369 -0.37 + 81.0447 C4H5N2+ 1 81.0447 -0.24 + 83.0293 C5H4F+ 1 83.0292 1.67 + 91.054 C7H7+ 1 91.0542 -2.26 + 95.0291 C6H4F+ 1 95.0292 -0.98 + 102.0466 C8H6+ 1 102.0464 1.83 + 103.0543 C8H7+ 1 103.0542 0.39 + 113.0397 C6H6FO+ 1 113.0397 -0.44 + 115.0542 C9H7+ 1 115.0542 -0.14 + 117.0573 C8H7N+ 1 117.0573 -0.02 + 118.0653 C8H8N+ 1 118.0651 1.45 + 119.0494 C8H7O+ 1 119.0491 2.18 + 123.0352 C6H4FN2+ 1 123.0353 -0.71 + 128.0496 C9H6N+ 1 128.0495 0.71 + 129.0451 C8H5N2+ 1 129.0447 2.66 + 130.0651 C9H8N+ 1 130.0651 -0.04 + 145.0522 C9H7NO+ 1 145.0522 -0.41 + 146.0603 C9H8NO+ 1 146.06 1.62 + 199.0363 C10H6F3O+ 2 199.0365 -0.99 + 214.0472 C10H7F3NO+ 2 214.0474 -0.9 + 242.0423 C14H6F2NO+ 2 242.0412 4.42 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 52.0182 1909890.2 64 + 54.0338 19369558 651 + 68.9945 2446912.5 82 + 75.0228 4817388 161 + 77.0388 1913044.4 64 + 80.0369 7057585 237 + 81.0447 29707452 999 + 83.0293 1008427.4 33 + 91.054 2661217 89 + 95.0291 5247756.5 176 + 102.0466 1362552.9 45 + 103.0543 4745013 159 + 113.0397 10394934 349 + 115.0542 2645411.8 88 + 117.0573 9609137 323 + 118.0653 2324842.2 78 + 119.0494 964858.6 32 + 123.0352 22273956 749 + 128.0496 4371232.5 146 + 129.0451 1841665.2 61 + 130.0651 9204073 309 + 145.0522 3101408.8 104 + 146.0603 1567756.2 52 + 199.0363 3939709.5 132 + 214.0472 10189171 342 + 242.0423 4393142.5 147 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432308.txt b/Eawag/MSBNK-Eawag-EQ00432308.txt new file mode 100644 index 0000000000..04388c507d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432308.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00432308 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0g6r-9600000000-f97890e2b5aed348e5c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.98 + 53.0023 C3HO+ 1 53.0022 2.2 + 53.026 C3H3N+ 1 53.026 -0.07 + 54.0338 C3H4N+ 1 54.0338 -0.02 + 65.0386 C5H5+ 1 65.0386 -0.07 + 68.9947 CF3+ 1 68.9947 0.44 + 75.0229 C6H3+ 1 75.0229 0.18 + 77.0386 C6H5+ 1 77.0386 0.53 + 80.0371 C4H4N2+ 1 80.0369 2.1 + 81.0447 C4H5N2+ 1 81.0447 -0.15 + 83.0292 C5H4F+ 1 83.0292 0.11 + 90.0465 C7H6+ 1 90.0464 0.68 + 91.0543 C7H7+ 1 91.0542 0.59 + 95.0292 C6H4F+ 1 95.0292 0.06 + 95.0493 C6H7O+ 1 95.0491 1.45 + 101.0388 C8H5+ 1 101.0386 2.4 + 103.0542 C8H7+ 1 103.0542 -0.5 + 113.0397 C6H6FO+ 1 113.0397 0.1 + 115.0543 C9H7+ 1 115.0542 0.25 + 117.0573 C8H7N+ 1 117.0573 -0.41 + 123.0353 C6H4FN2+ 1 123.0353 0.03 + 128.0496 C9H6N+ 1 128.0495 1.07 + 130.0648 C9H8N+ 1 130.0651 -2.62 + 155.0604 C10H7N2+ 1 155.0604 -0.08 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 52.0182 2654098.2 119 + 53.0023 1559334.2 70 + 53.026 1190012.5 53 + 54.0338 13680849 615 + 65.0386 2050888.6 92 + 68.9947 5733589 257 + 75.0229 21860666 983 + 77.0386 3538751.5 159 + 80.0371 2683529.2 120 + 81.0447 10506867 472 + 83.0292 802957 36 + 90.0465 1637189.1 73 + 91.0543 4205600.5 189 + 95.0292 9733763 437 + 95.0493 2127008.8 95 + 101.0388 1756315.4 79 + 103.0542 4150124.8 186 + 113.0397 10270998 462 + 115.0543 1544445.9 69 + 117.0573 13432425 604 + 123.0353 22209142 999 + 128.0496 2170247.5 97 + 130.0648 2688530.8 120 + 155.0604 903566.8 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ00432309.txt b/Eawag/MSBNK-Eawag-EQ00432309.txt new file mode 100644 index 0000000000..601253ed92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00432309.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00432309 +RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4323 +CH$NAME: Flurprimidol +CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H15F3N2O2 +CH$EXACT_MASS: 312.1085624 +CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O +CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 +CH$LINK: CAS 56425-91-3 +CH$LINK: CHEBI 81765 +CH$LINK: KEGG C18465 +CH$LINK: PUBCHEM CID:73668 +CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66319 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.380 min +MS$FOCUSED_ION: BASE_PEAK 313.1155 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-215e14839c5fab1738f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.08 + 52.0182 C3H2N+ 1 52.0182 -0.27 + 53.0023 C3HO+ 1 53.0022 1.69 + 53.0386 C4H5+ 1 53.0386 -0.27 + 54.0338 C3H4N+ 1 54.0338 0.12 + 63.023 C5H3+ 1 63.0229 0.49 + 65.0386 C5H5+ 1 65.0386 0.98 + 68.9947 CF3+ 1 68.9947 0.33 + 74.0151 C6H2+ 1 74.0151 -0.36 + 75.0229 C6H3+ 1 75.0229 0.08 + 77.0386 C6H5+ 1 77.0386 -0.16 + 81.0447 C4H5N2+ 1 81.0447 -0.33 + 89.0385 C7H5+ 1 89.0386 -1.39 + 90.0465 C7H6+ 1 90.0464 0.76 + 91.0543 C7H7+ 1 91.0542 1.17 + 92.0256 C6H4O+ 1 92.0257 -0.56 + 95.0292 C6H4F+ 1 95.0292 0.38 + 95.0492 C6H7O+ 1 95.0491 0.33 + 102.0466 C8H6+ 1 102.0464 1.54 + 105.0446 C6H5N2+ 1 105.0447 -0.91 + 113.0397 C6H6FO+ 1 113.0397 -0.44 + 117.0572 C8H7N+ 1 117.0573 -0.67 + 123.0354 C6H4FN2+ 1 123.0353 0.47 + 128.0622 C10H8+ 1 128.0621 0.81 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.0229 3486414.8 80 + 52.0182 4166336.5 96 + 53.0023 2180881.8 50 + 53.0386 938121.8 21 + 54.0338 10019972 232 + 63.023 3603105.8 83 + 65.0386 3067955.5 71 + 68.9947 9375416 217 + 74.0151 5817108.5 134 + 75.0229 43104132 999 + 77.0386 4426422 102 + 81.0447 5534327.5 128 + 89.0385 3545791.5 82 + 90.0465 3567869.2 82 + 91.0543 2462361 57 + 92.0256 3680436 85 + 95.0292 5026591.5 116 + 95.0492 3736312.5 86 + 102.0466 1889080 43 + 105.0446 1191225.2 27 + 113.0397 5160056 119 + 117.0572 7199583 166 + 123.0354 9555446 221 + 128.0622 865039.7 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433301.txt b/Eawag/MSBNK-Eawag-EQ00433301.txt new file mode 100644 index 0000000000..3269157313 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433301.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00433301 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-3900000000-92e4a4e947b58c119251 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0573 C6H7N+ 1 93.0573 0.08 + 128.0261 C6H7ClN+ 1 128.0262 -0.29 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 93.0573 50983988 371 + 128.0261 136921472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433302.txt b/Eawag/MSBNK-Eawag-EQ00433302.txt new file mode 100644 index 0000000000..44602d2f55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433302.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00433302 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-3900000000-92e4a4e947b58c119251 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0573 C6H7N+ 1 93.0573 0.08 + 128.0261 C6H7ClN+ 1 128.0262 -0.41 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 93.0573 58199496 376 + 128.0261 154587840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433303.txt b/Eawag/MSBNK-Eawag-EQ00433303.txt new file mode 100644 index 0000000000..0c71b2cc69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433303.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00433303 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-5900000000-eae295f424e712385172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0573 C6H7N+ 1 93.0573 0.24 + 128.0261 C6H7ClN+ 1 128.0262 -0.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 93.0573 74086432 582 + 128.0261 126991080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433304.txt b/Eawag/MSBNK-Eawag-EQ00433304.txt new file mode 100644 index 0000000000..06d231349e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433304.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00433304 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-9400000000-6fc3eb258c744992e44a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0494 C6H6N+ 1 92.0495 -0.79 + 93.0573 C6H7N+ 1 93.0573 0.16 + 128.0261 C6H7ClN+ 1 128.0262 -0.17 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 92.0494 1448158.2 12 + 93.0573 117435736 999 + 128.0261 65093212 553 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433305.txt b/Eawag/MSBNK-Eawag-EQ00433305.txt new file mode 100644 index 0000000000..1a5abaaccd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433305.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00433305 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9100000000-f44825af4918adb36b10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0464 C5H6+ 1 66.0464 -0.04 + 75.0229 C6H3+ 1 75.0229 -0.38 + 86.9996 C4H4Cl+ 1 86.9996 0.26 + 92.0496 C6H6N+ 1 92.0495 1.77 + 93.0573 C6H7N+ 1 93.0573 0.24 + 110.9996 C6H4Cl+ 1 110.9996 -0.28 + 128.0261 C6H7ClN+ 1 128.0262 -0.17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0386 1919599.8 13 + 66.0464 2461276 17 + 75.0229 3282013 22 + 86.9996 2152508.2 15 + 92.0496 1626981.6 11 + 93.0573 142903248 999 + 110.9996 2003126.4 14 + 128.0261 28719230 200 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433306.txt b/Eawag/MSBNK-Eawag-EQ00433306.txt new file mode 100644 index 0000000000..d0c140bc3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433306.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ00433306 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-2a441f91a8a7b925a6b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0 + 65.0385 C5H5+ 1 65.0386 -0.48 + 66.0464 C5H6+ 1 66.0464 -0.74 + 75.0229 C6H3+ 1 75.0229 -0.99 + 86.9995 C4H4Cl+ 1 86.9996 -0.88 + 92.0495 C6H6N+ 1 92.0495 0.37 + 93.0573 C6H7N+ 1 93.0573 -0.01 + 110.9997 C6H4Cl+ 1 110.9996 0.47 + 128.0261 C6H7ClN+ 1 128.0262 -0.53 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 51.0229 1637757.4 13 + 65.0385 2525046.2 20 + 66.0464 5645888.5 45 + 75.0229 10766244 86 + 86.9995 2222324.8 17 + 92.0495 1580524.8 12 + 93.0573 124783736 999 + 110.9997 3034983.2 24 + 128.0261 9594510 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433307.txt b/Eawag/MSBNK-Eawag-EQ00433307.txt new file mode 100644 index 0000000000..f4989cba1f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433307.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00433307 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-9000000000-272e4cf54ddd6c9e9106 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.03 + 51.0229 C4H3+ 1 51.0229 0 + 65.0386 C5H5+ 1 65.0386 0.22 + 66.0464 C5H6+ 1 66.0464 -0.04 + 74.0151 C6H2+ 1 74.0151 -0.51 + 75.0229 C6H3+ 1 75.0229 -0.48 + 76.0307 C6H4+ 1 76.0308 -0.83 + 84.9839 C4H2Cl+ 1 84.984 -0.15 + 86.9995 C4H4Cl+ 1 86.9996 -1.58 + 92.0495 C6H6N+ 1 92.0495 0.12 + 93.0573 C6H7N+ 1 93.0573 0.24 + 110.9996 C6H4Cl+ 1 110.9996 -0.01 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0152 813244.1 13 + 51.0229 2180230.2 36 + 65.0386 4474687.5 74 + 66.0464 16350844 270 + 74.0151 3982394.5 65 + 75.0229 35353104 585 + 76.0307 824490.7 13 + 84.9839 3126725 51 + 86.9995 1366060.1 22 + 92.0495 4601707.5 76 + 93.0573 60279976 999 + 110.9996 4241743.5 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433308.txt b/Eawag/MSBNK-Eawag-EQ00433308.txt new file mode 100644 index 0000000000..b551035b6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433308.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00433308 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ou-9000000000-6ef57743e628178c7221 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.27 + 51.023 C4H3+ 1 51.0229 0.67 + 54.0338 C3H4N+ 1 54.0338 -0.2 + 65.0386 C5H5+ 1 65.0386 0.22 + 66.0464 C5H6+ 1 66.0464 -0.04 + 67.0417 C4H5N+ 1 67.0417 0.52 + 74.0151 C6H2+ 1 74.0151 -0.41 + 75.0229 C6H3+ 1 75.0229 -0.38 + 76.0306 C6H4+ 1 76.0308 -1.53 + 78.0339 C5H4N+ 1 78.0338 1.01 + 84.9839 C4H2Cl+ 1 84.984 -0.06 + 86.9996 C4H4Cl+ 1 86.9996 -0.61 + 92.0495 C6H6N+ 1 92.0495 0.28 + 93.0573 C6H7N+ 1 93.0573 0.32 + 110.9997 C6H4Cl+ 1 110.9996 0.61 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0151 2847740.8 57 + 51.023 3112722.8 62 + 54.0338 1072711.1 21 + 65.0386 7658006 154 + 66.0464 19161234 386 + 67.0417 786769.9 15 + 74.0151 16695454 336 + 75.0229 49549176 999 + 76.0306 1800382.6 36 + 78.0339 1119514.5 22 + 84.9839 6645290.5 133 + 86.9996 544616.4 10 + 92.0495 6398270.5 129 + 93.0573 27319604 550 + 110.9997 2135785.5 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ00433309.txt b/Eawag/MSBNK-Eawag-EQ00433309.txt new file mode 100644 index 0000000000..4c485e5b0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00433309.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00433309 +RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4333 +CH$NAME: 4-Chloroaniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6ClN +CH$EXACT_MASS: 127.0188769 +CH$SMILES: NC1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +CH$LINK: CAS 106-47-8 +CH$LINK: CHEBI 20331 +CH$LINK: KEGG C14450 +CH$LINK: PUBCHEM CID:7812 +CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13869339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.190 min +MS$FOCUSED_ION: BASE_PEAK 128.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00vi-9000000000-5054e025b4f0ba2ce9a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.49 + 51.0229 C4H3+ 1 51.0229 0.22 + 54.0338 C3H4N+ 1 54.0338 0.15 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0464 C5H6+ 1 66.0464 0.07 + 67.0416 C4H5N+ 1 67.0417 -0.04 + 74.0151 C6H2+ 1 74.0151 -0.31 + 75.0229 C6H3+ 1 75.0229 -0.38 + 76.0307 C6H4+ 1 76.0308 -0.83 + 78.0337 C5H4N+ 1 78.0338 -1.83 + 84.984 C4H2Cl+ 1 84.984 0.12 + 92.0494 C6H6N+ 1 92.0495 -0.3 + 93.0573 C6H7N+ 1 93.0573 0.4 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0151 8179395.5 191 + 51.0229 4860667.5 113 + 54.0338 1172121.1 27 + 65.0386 10606284 248 + 66.0464 14224075 332 + 67.0416 1015507.4 23 + 74.0151 39289844 919 + 75.0229 42685708 999 + 76.0307 2123961.2 49 + 78.0337 1246372.9 29 + 84.984 6908918.5 161 + 92.0494 4303632 100 + 93.0573 8404840 196 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033601.txt b/Eawag/MSBNK-Eawag-EQ01033601.txt new file mode 100644 index 0000000000..a808a347e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033601.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01033601 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2900000000-d6a21f5ee57b37b3eaff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0396 CH5N2O+ 1 61.0396 -0.95 + 104.0453 C2H6N3O2+ 1 104.0455 -1.42 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 61.0396 2949173.5 222 + 104.0453 13228267 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033602.txt b/Eawag/MSBNK-Eawag-EQ01033602.txt new file mode 100644 index 0000000000..00ac043bfa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033602.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01033602 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ik9-9700000000-112308588285470b083d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0396 CH5N2O+ 1 61.0396 -1.01 + 104.0453 C2H6N3O2+ 1 104.0455 -1.49 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 61.0396 6462857.5 999 + 104.0453 5710391.5 882 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033603.txt b/Eawag/MSBNK-Eawag-EQ01033603.txt new file mode 100644 index 0000000000..7a33364b0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033603.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01033603 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9200000000-e50f51f62eebba75b5d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.29 + 61.0396 CH5N2O+ 1 61.0396 -0.7 + 104.0454 C2H6N3O2+ 1 104.0455 -0.98 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.0131 124377.5 15 + 61.0396 8152561.5 999 + 104.0454 1868251.6 228 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033604.txt b/Eawag/MSBNK-Eawag-EQ01033604.txt new file mode 100644 index 0000000000..416afb1960 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033604.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01033604 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-34b819f1ff0bd43517a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.81 + 61.0396 CH5N2O+ 1 61.0396 -0.76 + 104.0454 C2H6N3O2+ 1 104.0455 -0.83 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.0131 266853 35 + 61.0396 7479906.5 999 + 104.0454 479963.4 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033605.txt b/Eawag/MSBNK-Eawag-EQ01033605.txt new file mode 100644 index 0000000000..acb587da0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033605.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01033605 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-f97434cb126b96b6a32d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.72 + 61.0396 CH5N2O+ 1 61.0396 -0.7 + 104.0454 C2H6N3O2+ 1 104.0455 -0.61 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.0131 504838 95 + 61.0396 5264655.5 999 + 104.0454 90297.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033606.txt b/Eawag/MSBNK-Eawag-EQ01033606.txt new file mode 100644 index 0000000000..58ad5e605b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033606.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01033606 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-46c3e388e100b3883ea1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.46 + 61.0396 CH5N2O+ 1 61.0396 -0.57 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 44.0131 893653.6 257 + 61.0396 3472701 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033607.txt b/Eawag/MSBNK-Eawag-EQ01033607.txt new file mode 100644 index 0000000000..a49ae6a371 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033607.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01033607 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ox-9000000000-805a6f913b5b8735aa08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.72 + 61.0396 CH5N2O+ 1 61.0396 -0.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 44.0131 1534979 999 + 61.0396 1181538.2 768 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033608.txt b/Eawag/MSBNK-Eawag-EQ01033608.txt new file mode 100644 index 0000000000..c68fdf4303 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033608.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01033608 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-d479e30644c4ee34843a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -1.55 + 44.013 CH2NO+ 1 44.0131 -1.24 + 61.0396 CH5N2O+ 1 61.0396 -0.95 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.029 32714.5 18 + 44.013 1788175 999 + 61.0396 306716.7 171 +// diff --git a/Eawag/MSBNK-Eawag-EQ01033609.txt b/Eawag/MSBNK-Eawag-EQ01033609.txt new file mode 100644 index 0000000000..f06c14ce84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01033609.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01033609 +RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10336 +CH$NAME: Imidodicarbonic diamide +CH$NAME: Biuret +CH$NAME: carbamoylurea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H5N3O2 +CH$EXACT_MASS: 103.0381764 +CH$SMILES: C(=O)(N)NC(=O)N +CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) +CH$LINK: CAS 108-19-0 +CH$LINK: CHEBI 18138 +CH$LINK: KEGG C06555 +CH$LINK: PUBCHEM CID:7913 +CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7625 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.934 min +MS$FOCUSED_ION: BASE_PEAK 132.958 +MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-abb755f114866f404338 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -2.44 + 44.013 CH2NO+ 1 44.0131 -1.24 + 61.0396 CH5N2O+ 1 61.0396 -0.95 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.029 49480.2 23 + 44.013 2063396.5 999 + 61.0396 92975.1 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043601.txt b/Eawag/MSBNK-Eawag-EQ01043601.txt new file mode 100644 index 0000000000..f0011f70d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043601.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01043601 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.686 min +MS$FOCUSED_ION: BASE_PEAK 168.5957 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84149324.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0009000000-2700ef7dfaf9993aa42a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 247.0997 C14H16ClN2+ 2 247.0997 0.32 + 336.1838 C18H27ClN3O+ 1 336.1837 0.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 247.0997 2923819.5 102 + 336.1838 28459632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043602.txt b/Eawag/MSBNK-Eawag-EQ01043602.txt new file mode 100644 index 0000000000..5c3eb106a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043602.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01043602 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.686 min +MS$FOCUSED_ION: BASE_PEAK 168.5957 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84149324.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0292000000-c77b2fe922e0817cf10d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0913 C5H12NO+ 1 102.0913 -0.27 + 158.1541 C9H20NO+ 2 158.1539 0.76 + 179.037 C9H8ClN2+ 2 179.0371 -0.22 + 191.0369 C10H8ClN2+ 2 191.0371 -0.9 + 247.0998 C14H16ClN2+ 2 247.0997 0.45 + 336.1838 C18H27ClN3O+ 1 336.1837 0.15 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 102.0913 345144.1 17 + 158.1541 3931127.5 198 + 179.037 487784.6 24 + 191.0369 307282.9 15 + 247.0998 19825820 999 + 336.1838 6240567 314 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043603.txt b/Eawag/MSBNK-Eawag-EQ01043603.txt new file mode 100644 index 0000000000..eb0d761ed8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043603.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01043603 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.686 min +MS$FOCUSED_ION: BASE_PEAK 168.5957 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84149324.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1690000000-20b80834d15d5d6db990 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.8 + 72.0807 C4H10N+ 1 72.0808 -0.58 + 90.0915 C4H12NO+ 2 90.0913 1.39 + 102.0914 C5H12NO+ 2 102.0913 0.93 + 158.1541 C9H20NO+ 2 158.1539 0.86 + 164.0262 C9H7ClN+ 2 164.0262 0.39 + 179.0371 C9H8ClN2+ 2 179.0371 0.37 + 191.0371 C10H8ClN2+ 2 191.0371 0.22 + 247.0998 C14H16ClN2+ 2 247.0997 0.45 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 69.0699 1064315.4 72 + 72.0807 271217.1 18 + 90.0915 510160.3 34 + 102.0914 2431895.8 165 + 158.1541 3956513 269 + 164.0262 394320.9 26 + 179.0371 2259342 153 + 191.0371 1768334.1 120 + 247.0998 14658457 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043604.txt b/Eawag/MSBNK-Eawag-EQ01043604.txt new file mode 100644 index 0000000000..30282b6092 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043604.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01043604 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.686 min +MS$FOCUSED_ION: BASE_PEAK 168.5957 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84149324.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fbd-1930000000-b175119b9abb26fe1be5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.68 + 67.0543 C5H7+ 1 67.0542 0.37 + 69.0699 C5H9+ 1 69.0699 1.03 + 86.0963 C5H12N+ 1 86.0964 -0.97 + 90.0914 C4H12NO+ 2 90.0913 1.05 + 98.0964 C6H12N+ 1 98.0964 -0.49 + 102.0915 C5H12NO+ 2 102.0913 1.08 + 156.0684 C10H8N2+ 1 156.0682 1.05 + 158.154 C9H20NO+ 2 158.1539 0.67 + 163.0182 C9H6ClN+ 2 163.0183 -0.66 + 164.0262 C9H7ClN+ 2 164.0262 0.3 + 179.0371 C9H8ClN2+ 2 179.0371 0.29 + 191.0372 C10H8ClN2+ 2 191.0371 0.61 + 205.0528 C11H10ClN2+ 2 205.0527 0.49 + 247.0998 C14H16ClN2+ 2 247.0997 0.63 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 58.0652 356647.8 72 + 67.0543 71253.9 14 + 69.0699 1427346.8 290 + 86.0963 136284.5 27 + 90.0914 435916.8 88 + 98.0964 195723.6 39 + 102.0915 3460197 703 + 156.0684 446344.2 90 + 158.154 1244558.1 252 + 163.0182 82764.5 16 + 164.0262 343135.2 69 + 179.0371 4915527 999 + 191.0372 3179368.8 646 + 205.0528 1018677 207 + 247.0998 4460477.5 906 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043605.txt b/Eawag/MSBNK-Eawag-EQ01043605.txt new file mode 100644 index 0000000000..1518cc3376 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043605.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01043605 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.686 min +MS$FOCUSED_ION: BASE_PEAK 168.5957 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84149324.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-1910000000-8fefd959cd6e0154d212 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0021 C3HO+ 1 53.0022 -1.25 + 58.0652 C3H8N+ 1 58.0651 1.55 + 69.0699 C5H9+ 1 69.0699 0.91 + 74.06 C3H8NO+ 1 74.06 -1.09 + 84.0806 C5H10N+ 1 84.0808 -1.52 + 90.0915 C4H12NO+ 2 90.0913 1.31 + 98.0964 C6H12N+ 1 98.0964 -0.03 + 102.0915 C5H12NO+ 2 102.0913 1.08 + 117.0572 C8H7N+ 1 117.0573 -1.07 + 129.0575 C9H7N+ 1 129.0573 1.34 + 144.0683 C9H8N2+ 1 144.0682 0.89 + 155.0607 C10H7N2+ 1 155.0604 2.4 + 156.0682 C10H8N2+ 1 156.0682 0.27 + 158.1539 C9H20NO+ 2 158.1539 -0.01 + 162.0106 C9H5ClN+ 2 162.0105 0.54 + 164.0262 C9H7ClN+ 2 164.0262 0.49 + 177.0341 C10H8ClN+ 2 177.034 0.95 + 178.0287 C12H4NO+ 2 178.0287 -0.24 + 179.0371 C9H8ClN2+ 2 179.0371 0.12 + 191.0371 C10H8ClN2+ 2 191.0371 0.06 + 203.0373 C11H8ClN2+ 2 203.0371 1.35 + 205.0528 C11H10ClN2+ 2 205.0527 0.41 + 247.0999 C14H16ClN2+ 2 247.0997 1 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0021 115276.9 23 + 58.0652 443302.7 89 + 69.0699 820446.7 166 + 74.06 62060.4 12 + 84.0806 80606 16 + 90.0915 168969.6 34 + 98.0964 195201 39 + 102.0915 2086079.6 422 + 117.0572 71444.4 14 + 129.0575 61109 12 + 144.0683 506925 102 + 155.0607 271686.5 55 + 156.0682 810270.5 164 + 158.1539 155764 31 + 162.0106 94242.4 19 + 164.0262 297481.3 60 + 177.0341 117299.1 23 + 178.0287 278697.8 56 + 179.0371 4927240.5 999 + 191.0371 2448253.5 496 + 203.0373 238077.2 48 + 205.0528 1020799.8 206 + 247.0999 595179.4 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043651.txt b/Eawag/MSBNK-Eawag-EQ01043651.txt new file mode 100644 index 0000000000..74c83f3d2b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043651.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01043651 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.709 min +MS$FOCUSED_ION: BASE_PEAK 334.1693 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17961335.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-54cce40aca0711b4760e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.0224 C9H6ClN2- 2 177.0225 -0.77 + 334.1692 C18H25ClN3O- 1 334.1692 0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 177.0224 149068.1 25 + 334.1692 5940990 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043652.txt b/Eawag/MSBNK-Eawag-EQ01043652.txt new file mode 100644 index 0000000000..e0d4e6e95c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043652.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01043652 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.709 min +MS$FOCUSED_ION: BASE_PEAK 334.1693 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17961335.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0409000000-28eee0685dcb2e6d6148 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.0224 C9H6ClN2- 2 177.0225 -0.51 + 203.0384 C11H8ClN2- 2 203.0381 1.09 + 245.085 C14H14ClN2- 2 245.0851 -0.47 + 334.1693 C18H25ClN3O- 1 334.1692 0.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 177.0224 1440491.9 447 + 203.0384 90757.6 28 + 245.085 140155.2 43 + 334.1693 3217044.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043653.txt b/Eawag/MSBNK-Eawag-EQ01043653.txt new file mode 100644 index 0000000000..2483abeb3f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043653.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01043653 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.709 min +MS$FOCUSED_ION: BASE_PEAK 334.1693 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17961335.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0911000000-f789edb7b9dcd0a470d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0505 C4H6N- 1 68.0506 -1.56 + 162.0114 C9H5ClN- 2 162.0116 -1.09 + 177.0224 C9H6ClN2- 2 177.0225 -0.43 + 188.0147 C10H5ClN2- 2 188.0147 0.01 + 203.0383 C11H8ClN2- 2 203.0381 0.64 + 245.0855 C14H14ClN2- 2 245.0851 1.58 + 334.1694 C18H25ClN3O- 1 334.1692 0.65 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.0505 35114.3 15 + 162.0114 45098.3 20 + 177.0224 2213977.5 999 + 188.0147 36880.2 16 + 203.0383 204525.2 92 + 245.0855 56487.4 25 + 334.1694 330765.6 149 +// diff --git a/Eawag/MSBNK-Eawag-EQ01043654.txt b/Eawag/MSBNK-Eawag-EQ01043654.txt new file mode 100644 index 0000000000..85c25f389e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01043654.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01043654 +RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10436 +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.1764401 +CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.709 min +MS$FOCUSED_ION: BASE_PEAK 334.1693 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17961335.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-c9cf3dcce91ce096ccb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0504 C4H6N- 1 68.0506 -2.46 + 177.0224 C9H6ClN2- 2 177.0225 -0.51 + 188.0147 C10H5ClN2- 2 188.0147 -0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 68.0504 25006.3 23 + 177.0224 1079339 999 + 188.0147 24727.1 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055601.txt b/Eawag/MSBNK-Eawag-EQ01055601.txt new file mode 100644 index 0000000000..e7e96a850a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055601.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01055601 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-f7e6f86112dd86e8d87b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0908 C12H12NO+ 1 186.0913 -2.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 186.0908 1301783936 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055602.txt b/Eawag/MSBNK-Eawag-EQ01055602.txt new file mode 100644 index 0000000000..5479543d42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055602.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01055602 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-f7e6f86112dd86e8d87b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0908 C12H12NO+ 1 186.0913 -2.91 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 186.0908 955013312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055603.txt b/Eawag/MSBNK-Eawag-EQ01055603.txt new file mode 100644 index 0000000000..bce975f675 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055603.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01055603 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-dcbf556e74d981e70370 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0601 C6H8NO+ 1 110.06 0.57 + 186.0908 C12H12NO+ 1 186.0913 -2.74 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 110.0601 16344714 15 + 186.0908 1075154944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055604.txt b/Eawag/MSBNK-Eawag-EQ01055604.txt new file mode 100644 index 0000000000..636577e883 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055604.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01055604 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-3388ae3bdbd9c5b3f1b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.83 + 92.0494 C6H6N+ 1 92.0495 -0.45 + 110.0599 C6H8NO+ 1 110.06 -1.44 + 141.0693 C11H9+ 1 141.0699 -4.12 + 143.0724 C10H9N+ 1 143.073 -3.54 + 158.0961 C11H12N+ 1 158.0964 -2.22 + 186.0909 C12H12NO+ 1 186.0913 -2.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0385 6863231.5 11 + 92.0494 45023252 77 + 110.0599 97305704 167 + 141.0693 6266403.5 10 + 143.0724 8389630 14 + 158.0961 37603904 64 + 186.0909 581570176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055605.txt b/Eawag/MSBNK-Eawag-EQ01055605.txt new file mode 100644 index 0000000000..1bf304d411 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055605.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01055605 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01pc-3900000000-4427d68c170648c2ecc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.48 + 77.0384 C6H5+ 1 77.0386 -1.74 + 92.0494 C6H6N+ 1 92.0495 -1.2 + 95.0488 C6H7O+ 1 95.0491 -3.6 + 110.0598 C6H8NO+ 1 110.06 -1.78 + 115.054 C9H7+ 1 115.0542 -2.4 + 128.0622 C10H8+ 1 128.0621 0.93 + 141.0695 C11H9+ 1 141.0699 -2.72 + 143.0726 C10H9N+ 1 143.073 -2.26 + 157.0881 C11H11N+ 1 157.0886 -3.24 + 158.0962 C11H12N+ 1 158.0964 -1.64 + 168.0805 C12H10N+ 1 168.0808 -1.54 + 186.0909 C12H12NO+ 1 186.0913 -2.25 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0385 50645820 245 + 77.0384 18216306 88 + 92.0494 90754752 439 + 95.0488 11510183 55 + 110.0598 141571600 685 + 115.054 4684605.5 22 + 128.0622 5071941 24 + 141.0695 9374461 45 + 143.0726 21100374 102 + 157.0881 3666710 17 + 158.0962 40613208 196 + 168.0805 5830148 28 + 186.0909 206169120 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055606.txt b/Eawag/MSBNK-Eawag-EQ01055606.txt new file mode 100644 index 0000000000..0de35176d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055606.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01055606 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03xu-9800000000-b5214c5f17828e8295b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.68 + 53.0385 C4H5+ 1 53.0386 -1.13 + 65.0385 C5H5+ 1 65.0386 -1.01 + 77.0385 C6H5+ 1 77.0386 -0.56 + 80.0496 C5H6N+ 1 80.0495 1.02 + 92.0494 C6H6N+ 1 92.0495 -1.28 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 104.0495 C7H6N+ 1 104.0495 0.1 + 110.0599 C6H8NO+ 1 110.06 -1.3 + 115.0541 C9H7+ 1 115.0542 -1.07 + 128.0619 C10H8+ 1 128.0621 -0.86 + 141.0697 C11H9+ 1 141.0699 -1.53 + 143.0729 C10H9N+ 1 143.073 -0.23 + 153.0574 C11H7N+ 1 153.0573 0.33 + 157.0884 C11H11N+ 1 157.0886 -1.39 + 158.0961 C11H12N+ 1 158.0964 -2.03 + 168.0808 C12H10N+ 1 168.0808 -0.09 + 186.0909 C12H12NO+ 1 186.0913 -2.25 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.0229 9404639 51 + 53.0385 10433535 57 + 65.0385 153900176 848 + 77.0385 60723768 334 + 80.0496 5011057.5 27 + 92.0494 137068064 755 + 95.0491 30818810 169 + 104.0495 13815999 76 + 110.0599 181147008 999 + 115.0541 11390237 62 + 128.0619 7201513.5 39 + 141.0697 13761820 75 + 143.0729 31393214 173 + 153.0574 6716029 37 + 157.0884 5079628.5 28 + 158.0961 34839544 192 + 168.0808 2401510 13 + 186.0909 72553136 400 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055607.txt b/Eawag/MSBNK-Eawag-EQ01055607.txt new file mode 100644 index 0000000000..8f86a3b99c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055607.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01055607 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-45535288c7b304b994ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.5 + 53.0385 C4H5+ 1 53.0386 -1.42 + 65.0385 C5H5+ 1 65.0386 -1.48 + 77.0385 C6H5+ 1 77.0386 -1.45 + 91.0539 C7H7+ 1 91.0542 -3.19 + 92.0494 C6H6N+ 1 92.0495 -1.28 + 95.0491 C6H7O+ 1 95.0491 -0.8 + 104.0492 C7H6N+ 1 104.0495 -2.17 + 110.0599 C6H8NO+ 1 110.06 -1.51 + 115.0541 C9H7+ 1 115.0542 -0.74 + 116.0617 C9H8+ 1 116.0621 -2.98 + 117.0573 C8H7N+ 1 117.0573 -0.21 + 167.0729 C12H9N+ 1 167.073 -0.12 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 51.0228 55723568 245 + 53.0385 14565557 64 + 65.0385 226506336 999 + 77.0385 86968616 383 + 91.0539 7478879.5 32 + 92.0494 52965456 233 + 95.0491 39179716 172 + 104.0492 6816751.5 30 + 110.0599 60140632 265 + 115.0541 15177481 66 + 116.0617 4554959.5 20 + 117.0573 2442350 10 + 167.0729 4506258 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055608.txt b/Eawag/MSBNK-Eawag-EQ01055608.txt new file mode 100644 index 0000000000..e2834a337c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055608.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01055608 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-9000000000-ee0e527d3a66dec5e001 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.09 + 51.0228 C4H3+ 1 51.0229 -1.73 + 53.0385 C4H5+ 1 53.0386 -1.06 + 65.0385 C5H5+ 1 65.0386 -1.83 + 66.0339 C4H4N+ 1 66.0338 1.27 + 77.0385 C6H5+ 1 77.0386 -1.45 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 91.0541 C7H7+ 1 91.0542 -0.92 + 92.0494 C6H6N+ 1 92.0495 -1.28 + 95.0489 C6H7O+ 1 95.0491 -2.24 + 110.0597 C6H8NO+ 1 110.06 -3.03 + 115.054 C9H7+ 1 115.0542 -2.2 + 142.0653 C10H8N+ 1 142.0651 1.44 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0151 6118125 31 + 51.0228 142714576 742 + 53.0385 13782341 71 + 65.0385 192070624 999 + 66.0339 6867161.5 35 + 77.0385 80285520 417 + 80.0495 5439410.5 28 + 91.0541 6699951.5 34 + 92.0494 20232982 105 + 95.0489 31121272 161 + 110.0597 18600708 96 + 115.054 23147986 120 + 142.0653 3900683.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01055609.txt b/Eawag/MSBNK-Eawag-EQ01055609.txt new file mode 100644 index 0000000000..2e6ad7b5a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01055609.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01055609 +RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10556 +CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone +CH$NAME: Pirfenidone +CH$NAME: 5-methyl-1-phenylpyridin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H11NO +CH$EXACT_MASS: 185.084064 +CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 +CH$LINK: CAS 53179-13-8 +CH$LINK: CHEBI 32016 +CH$LINK: KEGG D01583 +CH$LINK: PUBCHEM CID:40632 +CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 37115 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min +MS$FOCUSED_ION: BASE_PEAK 186.0908 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-9000000000-e356893117dc764f6e99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.89 + 51.0229 C4H3+ 1 51.0229 -0.98 + 53.0384 C4H5+ 1 53.0386 -2.42 + 65.0385 C5H5+ 1 65.0386 -0.89 + 77.0385 C6H5+ 1 77.0386 -0.56 + 80.0496 C5H6N+ 1 80.0495 1.59 + 92.0496 C6H6N+ 1 92.0495 1.21 + 95.049 C6H7O+ 1 95.0491 -1.52 + 115.054 C9H7+ 1 115.0542 -1.6 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.015 15279308 74 + 51.0229 205834944 999 + 53.0384 11399867 55 + 65.0385 118568744 575 + 77.0385 35392456 171 + 80.0496 7686883 37 + 92.0496 4822345.5 23 + 95.049 19538386 94 + 115.054 16112305 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01056301.txt b/Eawag/MSBNK-Eawag-EQ01056301.txt new file mode 100644 index 0000000000..2dc7671918 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01056301.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01056301 +RECORD_TITLE: Chlormethiazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10563 +CH$NAME: Chlormethiazole +CH$NAME: Clomethiazole +CH$NAME: 5-(2-chloroethyl)-4-methyl-1,3-thiazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClNS +CH$EXACT_MASS: 161.0065979 +CH$SMILES: CC1=C(SC=N1)CCCl +CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 +CH$LINK: CAS 533-45-9 +CH$LINK: CHEBI 92875 +CH$LINK: KEGG D07330 +CH$LINK: PUBCHEM CID:10783 +CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10327 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 162.014 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1130019796.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-3dcd32fdc87e7e0167a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0294 C5H7NS+ 1 113.0294 0.65 + 126.0373 C6H8NS+ 1 126.0372 1.15 + 162.014 C6H9ClNS+ 1 162.0139 0.92 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 113.0294 16869734 53 + 126.0373 16847564 53 + 162.014 315245280 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01056302.txt b/Eawag/MSBNK-Eawag-EQ01056302.txt new file mode 100644 index 0000000000..688777ad78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01056302.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01056302 +RECORD_TITLE: Chlormethiazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10563 +CH$NAME: Chlormethiazole +CH$NAME: Clomethiazole +CH$NAME: 5-(2-chloroethyl)-4-methyl-1,3-thiazole +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H8ClNS +CH$EXACT_MASS: 161.0065979 +CH$SMILES: CC1=C(SC=N1)CCCl +CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 +CH$LINK: CAS 533-45-9 +CH$LINK: CHEBI 92875 +CH$LINK: KEGG D07330 +CH$LINK: PUBCHEM CID:10783 +CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10327 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 162.014 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.0139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1130019796.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-682cba14180ca3dd0a7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0294 C5H7NS+ 1 113.0294 0.65 + 126.0373 C6H8NS+ 1 126.0372 0.79 + 162.014 C6H9ClNS+ 1 162.0139 0.83 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 113.0294 15931267 49 + 126.0373 17596080 54 + 162.014 324444480 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058401.txt b/Eawag/MSBNK-Eawag-EQ01058401.txt new file mode 100644 index 0000000000..29c8b03f91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058401.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01058401 +RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10584 +CH$NAME: Xylazine +CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N2S +CH$EXACT_MASS: 220.1034195 +CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2 +CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) +CH$LINK: CAS 7361-61-7 +CH$LINK: CHEBI 92386 +CH$LINK: KEGG D08683 +CH$LINK: PUBCHEM CID:5707 +CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5505 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min +MS$FOCUSED_ION: BASE_PEAK 221.1105 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-8cfa5a7a3d28cc5d56ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 221.1106 C12H17N2S+ 1 221.1107 -0.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 221.1106 1006085376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058402.txt b/Eawag/MSBNK-Eawag-EQ01058402.txt new file mode 100644 index 0000000000..cbc7a5f982 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058402.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01058402 +RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10584 +CH$NAME: Xylazine +CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N2S +CH$EXACT_MASS: 220.1034195 +CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2 +CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) +CH$LINK: CAS 7361-61-7 +CH$LINK: CHEBI 92386 +CH$LINK: KEGG D08683 +CH$LINK: PUBCHEM CID:5707 +CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5505 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min +MS$FOCUSED_ION: BASE_PEAK 221.1105 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-bd610f3fe22dbcc264d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0373 C3H8NS+ 1 90.0372 0.89 + 221.1106 C12H17N2S+ 1 221.1107 -0.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 90.0373 14007974 16 + 221.1106 861184704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058403.txt b/Eawag/MSBNK-Eawag-EQ01058403.txt new file mode 100644 index 0000000000..ca073ddd15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058403.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01058403 +RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10584 +CH$NAME: Xylazine +CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N2S +CH$EXACT_MASS: 220.1034195 +CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2 +CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) +CH$LINK: CAS 7361-61-7 +CH$LINK: CHEBI 92386 +CH$LINK: KEGG D08683 +CH$LINK: PUBCHEM CID:5707 +CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5505 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min +MS$FOCUSED_ION: BASE_PEAK 221.1105 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1090000000-bb1b116cc1fb58812417 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.48 + 90.0372 C3H8NS+ 1 90.0372 0.55 + 100.0215 C4H6NS+ 1 100.0215 -0.5 + 147.0919 C9H11N2+ 1 147.0917 1.81 + 164.0528 C9H10NS+ 1 164.0528 -0.01 + 221.1107 C12H17N2S+ 1 221.1107 -0.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0652 20620536 35 + 90.0372 103525792 176 + 100.0215 6872164.5 11 + 147.0919 15442675 26 + 164.0528 15254665 26 + 221.1107 585061952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058404.txt b/Eawag/MSBNK-Eawag-EQ01058404.txt new file mode 100644 index 0000000000..87d4c62c34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058404.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01058404 +RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10584 +CH$NAME: Xylazine +CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N2S +CH$EXACT_MASS: 220.1034195 +CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2 +CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) +CH$LINK: CAS 7361-61-7 +CH$LINK: CHEBI 92386 +CH$LINK: KEGG D08683 +CH$LINK: PUBCHEM CID:5707 +CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5505 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min +MS$FOCUSED_ION: BASE_PEAK 221.1105 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-9480000000-a0e5b34d8be5d774e1b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.24 + 67.0416 C4H5N+ 1 67.0417 -0.2 + 71.9903 C2H2NS+ 1 71.9902 1.1 + 75.0263 C3H7S+ 1 75.0263 -0.41 + 90.0373 C3H8NS+ 1 90.0372 0.64 + 100.0215 C4H6NS+ 1 100.0215 -0.19 + 120.0807 C8H10N+ 1 120.0808 -0.44 + 121.0887 C8H11N+ 1 121.0886 0.75 + 147.0918 C9H11N2+ 1 147.0917 0.57 + 164.0528 C9H10NS+ 1 164.0528 -0.01 + 221.1108 C12H17N2S+ 1 221.1107 0.29 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0651 33829232 140 + 67.0416 4462519 18 + 71.9903 19533156 81 + 75.0263 11310101 46 + 90.0373 200874576 834 + 100.0215 20378232 84 + 120.0807 6312827 26 + 121.0887 11944629 49 + 147.0918 40549348 168 + 164.0528 63469216 263 + 221.1108 240451824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058405.txt b/Eawag/MSBNK-Eawag-EQ01058405.txt new file mode 100644 index 0000000000..068dfd040a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058405.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01058405 +RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10584 +CH$NAME: Xylazine +CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N2S +CH$EXACT_MASS: 220.1034195 +CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2 +CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) +CH$LINK: CAS 7361-61-7 +CH$LINK: CHEBI 92386 +CH$LINK: KEGG D08683 +CH$LINK: PUBCHEM CID:5707 +CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5505 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min +MS$FOCUSED_ION: BASE_PEAK 221.1105 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-9510000000-12d3a1395fa850728609 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.37 + 62.0061 CH4NS+ 1 62.0059 2.51 + 67.0418 C4H5N+ 1 67.0417 2.53 + 71.9903 C2H2NS+ 1 71.9902 1 + 73.0107 C3H5S+ 1 73.0106 0.77 + 75.0263 C3H7S+ 1 75.0263 0.61 + 90.0373 C3H8NS+ 1 90.0372 0.64 + 100.0216 C4H6NS+ 1 100.0215 0.72 + 105.0701 C8H9+ 1 105.0699 1.65 + 120.0807 C8H10N+ 1 120.0808 -0.57 + 121.0887 C8H11N+ 1 121.0886 1.06 + 132.0683 C8H8N2+ 1 132.0682 0.4 + 147.0917 C9H11N2+ 1 147.0917 0.26 + 164.0529 C9H10NS+ 1 164.0528 0.54 + 221.1106 C12H17N2S+ 1 221.1107 -0.46 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 58.0651 18280146 132 + 62.0061 11644706 84 + 67.0418 5335578 38 + 71.9903 37354600 270 + 73.0107 17513388 126 + 75.0263 7538769.5 54 + 90.0373 137990016 999 + 100.0216 11719807 84 + 105.0701 10292741 74 + 120.0807 9905252 71 + 121.0887 17470764 126 + 132.0683 3378261.2 24 + 147.0917 28361860 205 + 164.0529 66654896 482 + 221.1106 37703664 272 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058406.txt b/Eawag/MSBNK-Eawag-EQ01058406.txt new file mode 100644 index 0000000000..a15f51c553 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058406.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01058406 +RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10584 +CH$NAME: Xylazine +CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H16N2S +CH$EXACT_MASS: 220.1034195 +CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2 +CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) +CH$LINK: CAS 7361-61-7 +CH$LINK: CHEBI 92386 +CH$LINK: KEGG D08683 +CH$LINK: PUBCHEM CID:5707 +CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5505 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min +MS$FOCUSED_ION: BASE_PEAK 221.1105 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022c-9800000000-1d84dcfcbc73fff25044 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0653 C3H8N+ 1 58.0651 2.27 + 62.006 CH4NS+ 1 62.0059 1.22 + 67.0418 C4H5N+ 1 67.0417 2.53 + 71.9903 C2H2NS+ 1 71.9902 1.21 + 73.0107 C3H5S+ 1 73.0106 1.29 + 75.0266 C3H7S+ 1 75.0263 3.76 + 90.0373 C3H8NS+ 1 90.0372 0.98 + 100.0218 C4H6NS+ 1 100.0215 2.48 + 103.0544 C8H7+ 1 103.0542 1.72 + 105.0699 C8H9+ 1 105.0699 0.27 + 106.0653 C7H8N+ 1 106.0651 2.07 + 120.0808 C8H10N+ 1 120.0808 0.13 + 121.0888 C8H11N+ 1 121.0886 1.69 + 130.0651 C9H8N+ 1 130.0651 -0.28 + 131.0729 C9H9N+ 1 131.073 -0.47 + 132.0683 C8H8N2+ 1 132.0682 0.86 + 147.0917 C9H11N2+ 1 147.0917 0.47 + 164.0529 C9H10NS+ 1 164.0528 0.17 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 58.0653 9296167 121 + 62.006 16374159 213 + 67.0418 4575477 59 + 71.9903 54807756 714 + 73.0107 21183418 276 + 75.0266 5585307 72 + 90.0373 76626528 999 + 100.0218 6093921 79 + 103.0544 7894452 102 + 105.0699 30886972 402 + 106.0653 8728499 113 + 120.0808 13763942 179 + 121.0888 20792058 271 + 130.0651 8509766 110 + 131.0729 6486496 84 + 132.0683 6106625.5 79 + 147.0917 12854301 167 + 164.0529 49118800 640 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058501.txt b/Eawag/MSBNK-Eawag-EQ01058501.txt new file mode 100644 index 0000000000..4930123e16 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01058501 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0009000000-437b9a8d1688346ec6df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.0864 C14H12NO2+ 1 226.0863 0.73 + 362.1387 C22H20NO4+ 1 362.1387 -0.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 226.0864 6142565.5 13 + 362.1387 467477408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058502.txt b/Eawag/MSBNK-Eawag-EQ01058502.txt new file mode 100644 index 0000000000..4ba0794ed2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058502.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01058502 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01q9-0926000000-519fb925b309f665bf0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.0756 C12H10NO+ 1 184.0757 -0.6 + 226.0861 C14H12NO2+ 1 226.0863 -0.69 + 362.1388 C22H20NO4+ 1 362.1387 0.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 184.0756 203941200 999 + 226.0861 66270860 324 + 362.1388 146961248 719 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058503.txt b/Eawag/MSBNK-Eawag-EQ01058503.txt new file mode 100644 index 0000000000..ce0caa672d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058503.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01058503 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-1e58e79d5297786c3b27 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.0756 C12H10NO+ 1 184.0757 -0.6 + 226.0859 C14H12NO2+ 1 226.0863 -1.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 184.0756 446829696 999 + 226.0859 14156434 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058504.txt b/Eawag/MSBNK-Eawag-EQ01058504.txt new file mode 100644 index 0000000000..0d9ce45e46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058504.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01058504 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-0554c691b49cfc1589c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0727 C12H9N+ 1 167.073 -1.21 + 183.0678 C12H9NO+ 1 183.0679 -0.47 + 184.0755 C12H10NO+ 1 184.0757 -1.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 167.0727 13716215 37 + 183.0678 11718316 31 + 184.0755 368799072 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058505.txt b/Eawag/MSBNK-Eawag-EQ01058505.txt new file mode 100644 index 0000000000..1bbe232227 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058505.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01058505 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-41b5ea132e2e631dca0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 156.0808 C11H10N+ 1 156.0808 0.13 + 167.0728 C12H9N+ 1 167.073 -0.67 + 183.0677 C12H9NO+ 1 183.0679 -0.63 + 184.0756 C12H10NO+ 1 184.0757 -0.52 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 156.0808 8429032 34 + 167.0728 52717076 216 + 183.0677 50363540 207 + 184.0756 242958640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058506.txt b/Eawag/MSBNK-Eawag-EQ01058506.txt new file mode 100644 index 0000000000..4d949362d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058506.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01058506 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-f73521b56a2c6554fd95 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 154.0652 C11H8N+ 1 154.0651 0.76 + 155.0728 C11H9N+ 1 155.073 -0.88 + 156.0808 C11H10N+ 1 156.0808 0.13 + 166.0651 C12H8N+ 1 166.0651 0.13 + 167.0729 C12H9N+ 1 167.073 -0.39 + 183.0677 C12H9NO+ 1 183.0679 -0.63 + 184.0756 C12H10NO+ 1 184.0757 -0.52 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 154.0652 5983638 50 + 155.0728 2937665.8 24 + 156.0808 13513466 114 + 166.0651 5860347 49 + 167.0729 96297688 817 + 183.0677 99189184 842 + 184.0756 117661880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058507.txt b/Eawag/MSBNK-Eawag-EQ01058507.txt new file mode 100644 index 0000000000..02d2d736d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058507.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01058507 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-0900000000-431e8e6960172e757a0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0444 C5H6NO+ 1 96.0444 -0.37 + 117.0575 C8H7N+ 1 117.0573 2.07 + 128.0617 C10H8+ 1 128.0621 -3 + 139.0542 C11H7+ 1 139.0542 -0.09 + 140.0495 C10H6N+ 1 140.0495 -0.14 + 141.0575 C10H7N+ 1 141.0573 1.2 + 154.0652 C11H8N+ 1 154.0651 0.27 + 155.0731 C11H9N+ 1 155.073 0.99 + 156.0808 C11H10N+ 1 156.0808 -0.16 + 165.0572 C12H7N+ 1 165.0573 -0.73 + 166.0651 C12H8N+ 1 166.0651 -0.24 + 167.0729 C12H9N+ 1 167.073 -0.39 + 182.06 C12H8NO+ 1 182.06 -0.08 + 183.0678 C12H9NO+ 1 183.0679 -0.22 + 184.0756 C12H10NO+ 1 184.0757 -0.52 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 96.0444 1600748.2 13 + 117.0575 2077220 18 + 128.0617 3520203 30 + 139.0542 4194334 36 + 140.0495 2256812.5 19 + 141.0575 2301025.8 20 + 154.0652 41695856 363 + 155.0731 10605559 92 + 156.0808 6104002.5 53 + 165.0572 1820183 15 + 166.0651 14055924 122 + 167.0729 114572808 999 + 182.06 10719054 93 + 183.0678 100161640 873 + 184.0756 10498293 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ01058508.txt b/Eawag/MSBNK-Eawag-EQ01058508.txt new file mode 100644 index 0000000000..293a39dbc1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01058508.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01058508 +RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10585 +CH$NAME: Bisacodyl +CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H19NO4 +CH$EXACT_MASS: 361.1314081 +CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 +CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 +CH$LINK: CAS 603-50-9 +CH$LINK: CHEBI 3125 +CH$LINK: KEGG D00245 +CH$LINK: PUBCHEM CID:2391 +CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2299 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min +MS$FOCUSED_ION: BASE_PEAK 362.1387 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-0900000000-9c2bcccfd21487a89ca9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.56 + 89.0388 C7H5+ 1 89.0386 1.95 + 96.0446 C5H6NO+ 1 96.0444 2.01 + 115.0544 C9H7+ 1 115.0542 1.38 + 127.0541 C10H7+ 1 127.0542 -0.61 + 128.0497 C9H6N+ 1 128.0495 1.78 + 128.0623 C10H8+ 1 128.0621 2.24 + 139.0542 C11H7+ 1 139.0542 -0.2 + 140.0496 C10H6N+ 1 140.0495 0.73 + 140.0624 C11H8+ 1 140.0621 2.57 + 145.0649 C10H9O+ 1 145.0648 0.94 + 154.0651 C11H8N+ 1 154.0651 0.07 + 155.0733 C11H9N+ 1 155.073 2.56 + 166.0652 C12H8N+ 1 166.0651 0.5 + 167.0729 C12H9N+ 1 167.073 -0.3 + 182.0599 C12H8NO+ 1 182.06 -0.84 + 183.0678 C12H9NO+ 1 183.0679 -0.55 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 77.0385 1029131.4 13 + 89.0388 1709433 22 + 96.0446 1205209 16 + 115.0544 2586034.5 34 + 127.0541 3489584.2 46 + 128.0497 2640531 35 + 128.0623 5782129 77 + 139.0542 13606196 181 + 140.0496 5687294.5 75 + 140.0624 3412923.8 45 + 145.0649 2235965 29 + 154.0651 74989096 999 + 155.0733 4098690.2 54 + 166.0652 27916666 371 + 167.0729 41666640 555 + 182.0599 14834365 197 + 183.0678 20464462 272 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060151.txt b/Eawag/MSBNK-Eawag-EQ01060151.txt new file mode 100644 index 0000000000..7b06ca65aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060151.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01060151 +RECORD_TITLE: Dalapon; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10601 +CH$NAME: Dalapon +CH$NAME: 2,2-Dichloropropionic acid +CH$NAME: 2,2-dichloropropanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C3H4Cl2O2 +CH$EXACT_MASS: 141.9588347 +CH$SMILES: CC(C(=O)O)(Cl)Cl +CH$IUPAC: InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) +CH$LINK: CAS 75-99-0 +CH$LINK: CHEBI 81859 +CH$LINK: KEGG C18600 +CH$LINK: PUBCHEM CID:6418 +CH$LINK: INCHIKEY NDUPDOJHUQKPAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6178 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.530 min +MS$FOCUSED_ION: BASE_PEAK 140.9514 +MS$FOCUSED_ION: PRECURSOR_M/Z 140.9516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0007-4900000000-db5167616b1a6263c852 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.985 C2H2Cl- 1 60.9851 -1.61 + 70.946 Cl2H- 1 70.9461 -1.2 + 96.9616 C2H3Cl2- 1 96.9617 -1.24 + 104.9747 C3H2ClO2- 1 104.9749 -1.4 + 140.9514 C3H3Cl2O2- 1 140.9516 -1.23 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 60.985 273789.9 18 + 70.946 230787.7 15 + 96.9616 9470119 653 + 104.9747 6517688 449 + 140.9514 14481298 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060152.txt b/Eawag/MSBNK-Eawag-EQ01060152.txt new file mode 100644 index 0000000000..45a814dd19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060152.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01060152 +RECORD_TITLE: Dalapon; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10601 +CH$NAME: Dalapon +CH$NAME: 2,2-Dichloropropionic acid +CH$NAME: 2,2-dichloropropanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C3H4Cl2O2 +CH$EXACT_MASS: 141.9588347 +CH$SMILES: CC(C(=O)O)(Cl)Cl +CH$IUPAC: InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) +CH$LINK: CAS 75-99-0 +CH$LINK: CHEBI 81859 +CH$LINK: KEGG C18600 +CH$LINK: PUBCHEM CID:6418 +CH$LINK: INCHIKEY NDUPDOJHUQKPAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6178 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.530 min +MS$FOCUSED_ION: BASE_PEAK 140.9514 +MS$FOCUSED_ION: PRECURSOR_M/Z 140.9516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6t-9600000000-2528309c07d522e4c7e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.9849 C2H2Cl- 1 60.9851 -1.92 + 68.9982 C3HO2- 1 68.9982 0.16 + 70.9459 Cl2H- 1 70.9461 -2.06 + 96.9616 C2H3Cl2- 1 96.9617 -1.31 + 104.9747 C3H2ClO2- 1 104.9749 -1.47 + 140.9513 C3H3Cl2O2- 1 140.9516 -1.55 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 60.9849 763032.4 118 + 68.9982 77635.8 12 + 70.9459 651762.8 100 + 96.9616 6450283.5 999 + 104.9747 3386195.5 524 + 140.9513 2027471 314 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060153.txt b/Eawag/MSBNK-Eawag-EQ01060153.txt new file mode 100644 index 0000000000..20c21d16e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060153.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01060153 +RECORD_TITLE: Dalapon; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10601 +CH$NAME: Dalapon +CH$NAME: 2,2-Dichloropropionic acid +CH$NAME: 2,2-dichloropropanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C3H4Cl2O2 +CH$EXACT_MASS: 141.9588347 +CH$SMILES: CC(C(=O)O)(Cl)Cl +CH$IUPAC: InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) +CH$LINK: CAS 75-99-0 +CH$LINK: CHEBI 81859 +CH$LINK: KEGG C18600 +CH$LINK: PUBCHEM CID:6418 +CH$LINK: INCHIKEY NDUPDOJHUQKPAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6178 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.530 min +MS$FOCUSED_ION: BASE_PEAK 140.9514 +MS$FOCUSED_ION: PRECURSOR_M/Z 140.9516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6t-9200000000-2443ae0c0f03abcd1aa7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.9849 C2H2Cl- 1 60.9851 -2.3 + 68.9982 C3HO2- 1 68.9982 0.6 + 70.9459 Cl2H- 1 70.9461 -2.06 + 96.9616 C2H3Cl2- 1 96.9617 -1.55 + 104.9747 C3H2ClO2- 1 104.9749 -1.98 + 140.9513 C3H3Cl2O2- 1 140.9516 -1.98 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 60.9849 555615.6 352 + 68.9982 44928.2 28 + 70.9459 781474.8 496 + 96.9616 1573835.2 999 + 104.9747 824873.4 523 + 140.9513 134547.6 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060154.txt b/Eawag/MSBNK-Eawag-EQ01060154.txt new file mode 100644 index 0000000000..d6723f2331 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060154.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01060154 +RECORD_TITLE: Dalapon; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10601 +CH$NAME: Dalapon +CH$NAME: 2,2-Dichloropropionic acid +CH$NAME: 2,2-dichloropropanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C3H4Cl2O2 +CH$EXACT_MASS: 141.9588347 +CH$SMILES: CC(C(=O)O)(Cl)Cl +CH$IUPAC: InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7) +CH$LINK: CAS 75-99-0 +CH$LINK: CHEBI 81859 +CH$LINK: KEGG C18600 +CH$LINK: PUBCHEM CID:6418 +CH$LINK: INCHIKEY NDUPDOJHUQKPAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6178 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-165 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.530 min +MS$FOCUSED_ION: BASE_PEAK 140.9514 +MS$FOCUSED_ION: PRECURSOR_M/Z 140.9516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022a-9100000000-216c803fd86712bf1215 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.9849 C2H2Cl- 1 60.9851 -2.36 + 70.9459 Cl2H- 1 70.9461 -1.96 + 96.9615 C2H3Cl2- 1 96.9617 -2.49 + 104.9746 C3H2ClO2- 1 104.9749 -2.34 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 60.9849 320347.2 551 + 70.9459 580233.1 999 + 96.9615 300775 517 + 104.9746 164504.9 283 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061301.txt b/Eawag/MSBNK-Eawag-EQ01061301.txt new file mode 100644 index 0000000000..e1d02d9106 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061301.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01061301 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-8900000000-b931035ea04eaa272ef9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.59 + 59.9902 CH2NS+ 1 59.9902 -0.74 + 67.0416 C4H5N+ 1 67.0417 -0.84 + 73.0107 C3H5S+ 1 73.0106 0.33 + 100.0215 C4H6NS+ 1 100.0215 -0.84 + 117.048 C4H9N2S+ 1 117.0481 -0.71 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 12909190 999 + 59.9902 1379955.8 106 + 67.0416 1976684.1 152 + 73.0107 219886.8 17 + 100.0215 4969404 384 + 117.048 12483404 966 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061302.txt b/Eawag/MSBNK-Eawag-EQ01061302.txt new file mode 100644 index 0000000000..4de7677b57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061302.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01061302 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-7900000000-d1d122d5b820d2e19e53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.79 + 59.9902 CH2NS+ 1 59.9902 -0.55 + 67.0416 C4H5N+ 1 67.0417 -0.73 + 73.0106 C3H5S+ 1 73.0106 -1.13 + 100.0214 C4H6NS+ 1 100.0215 -1 + 117.048 C4H9N2S+ 1 117.0481 -0.98 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 11466252 936 + 59.9902 1419599.1 115 + 67.0416 1792051.2 146 + 73.0106 192256.9 15 + 100.0214 4564256 372 + 117.048 12237892 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061303.txt b/Eawag/MSBNK-Eawag-EQ01061303.txt new file mode 100644 index 0000000000..2be5e46f95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061303.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01061303 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-8900000000-f23de65ebc047002c845 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.65 + 59.9902 CH2NS+ 1 59.9902 -0.93 + 67.0416 C4H5N+ 1 67.0417 -1.3 + 100.0215 C4H6NS+ 1 100.0215 -0.92 + 117.048 C4H9N2S+ 1 117.0481 -0.78 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0651 10314016 999 + 59.9902 1336982.2 129 + 67.0416 1887236.5 182 + 100.0215 4318893 418 + 117.048 9947496 963 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061304.txt b/Eawag/MSBNK-Eawag-EQ01061304.txt new file mode 100644 index 0000000000..2a6a408f26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061304.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01061304 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aor-9500000000-4ea4ec1c640fb27914d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.67 + 58.0651 C3H8N+ 1 58.0651 -0.65 + 59.9902 CH2NS+ 1 59.9902 -1.31 + 67.0416 C4H5N+ 1 67.0417 -0.73 + 73.0104 C3H5S+ 1 73.0106 -3.02 + 100.0214 C4H6NS+ 1 100.0215 -1.3 + 117.048 C4H9N2S+ 1 117.0481 -1.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0493 120968.6 16 + 58.0651 7398751.5 999 + 59.9902 2195804.5 296 + 67.0416 1858196.8 250 + 73.0104 210944.8 28 + 100.0214 2366224.2 319 + 117.048 4218812.5 569 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061305.txt b/Eawag/MSBNK-Eawag-EQ01061305.txt new file mode 100644 index 0000000000..aef6e792ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061305.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01061305 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9300000000-5d61bbc60b54e70f490e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.94 + 58.0651 C3H8N+ 1 58.0651 -0.52 + 59.9902 CH2NS+ 1 59.9902 -1.06 + 67.0416 C4H5N+ 1 67.0417 -0.73 + 100.0215 C4H6NS+ 1 100.0215 -0.77 + 117.048 C4H9N2S+ 1 117.0481 -0.52 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0495 108500.9 22 + 58.0651 4790628 999 + 59.9902 2860933 596 + 67.0416 1517077 316 + 100.0215 1017378.7 212 + 117.048 2190403 456 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061306.txt b/Eawag/MSBNK-Eawag-EQ01061306.txt new file mode 100644 index 0000000000..cb49af4583 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061306.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01061306 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-a5108ce379704d71128c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.58 + 58.0651 C3H8N+ 1 58.0651 -0.65 + 59.9902 CH2NS+ 1 59.9902 -0.93 + 67.0416 C4H5N+ 1 67.0417 -0.96 + 73.0104 C3H5S+ 1 73.0106 -3.02 + 100.0215 C4H6NS+ 1 100.0215 0 + 117.0478 C4H9N2S+ 1 117.0481 -2.54 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0494 136928.7 37 + 58.0651 2703783.2 749 + 59.9902 3603941.5 999 + 67.0416 999890.1 277 + 73.0104 140087.3 38 + 100.0215 310802 86 + 117.0478 663960.2 184 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061307.txt b/Eawag/MSBNK-Eawag-EQ01061307.txt new file mode 100644 index 0000000000..6c495e7ddc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061307.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01061307 +RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10613 +CH$NAME: Allylthiourea +CH$NAME: CID 7995 +CH$NAME: N`-prop-2-enylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C4H8N2S +CH$EXACT_MASS: 116.0408193 +CH$SMILES: C=CCNC(=S)N +CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) +CH$LINK: CAS 109-57-9 +CH$LINK: CHEBI 74079 +CH$LINK: PUBCHEM CID:7995 +CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1266393 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.019 min +MS$FOCUSED_ION: BASE_PEAK 117.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-8e7dd3c0eed9e830eafe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.65 + 59.9902 CH2NS+ 1 59.9902 -0.68 + 67.0416 C4H5N+ 1 67.0417 -0.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 58.0651 876888.3 255 + 59.9902 3422401.8 999 + 67.0416 552734.8 161 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061601.txt b/Eawag/MSBNK-Eawag-EQ01061601.txt new file mode 100644 index 0000000000..163d76150d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061601.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01061601 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-f30a638fce6239456abe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 178.1226 C11H16NO+ 1 178.1226 -0.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 178.1226 705686272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061602.txt b/Eawag/MSBNK-Eawag-EQ01061602.txt new file mode 100644 index 0000000000..e0f54f8099 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061602.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01061602 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-858abc2123f65f0722fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0966 C8H12N+ 1 122.0964 1.29 + 149.0834 C9H11NO+ 1 149.0835 -0.96 + 150.1275 C10H16N+ 1 150.1277 -1.38 + 178.1225 C11H16NO+ 1 178.1226 -0.54 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 122.0966 17140788 26 + 149.0834 11983711 18 + 150.1275 11889127 18 + 178.1225 635663744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061603.txt b/Eawag/MSBNK-Eawag-EQ01061603.txt new file mode 100644 index 0000000000..942aa941d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061603.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01061603 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-beb0f5b6d4376f897513 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.065 C6H8N+ 1 94.0651 -1.59 + 106.0652 C7H8N+ 1 106.0651 0.49 + 121.0887 C8H11N+ 1 121.0886 0.93 + 122.0964 C8H12N+ 1 122.0964 0.1 + 134.0602 C8H8NO+ 1 134.06 1.19 + 134.0961 C9H12N+ 1 134.0964 -2.28 + 148.112 C10H14N+ 1 148.1121 -0.24 + 149.0836 C9H11NO+ 1 149.0835 0.27 + 150.0918 C9H12NO+ 1 150.0913 3.35 + 150.1277 C10H16N+ 1 150.1277 -0.06 + 178.1226 C11H16NO+ 1 178.1226 -0.36 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 94.065 5235575 12 + 106.0652 4503319 10 + 121.0887 13211260 31 + 122.0964 57570104 135 + 134.0602 17281408 40 + 134.0961 6617687 15 + 148.112 19635224 46 + 149.0836 54123324 127 + 150.0918 8875415 20 + 150.1277 71894528 169 + 178.1226 423294944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061604.txt b/Eawag/MSBNK-Eawag-EQ01061604.txt new file mode 100644 index 0000000000..5ae7a10c73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061604.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01061604 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fis-0900000000-570995bbd7e952e333e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 1.35 + 94.0652 C6H8N+ 1 94.0651 1.01 + 106.0652 C7H8N+ 1 106.0651 0.85 + 120.0808 C8H10N+ 1 120.0808 0.19 + 121.0886 C8H11N+ 1 121.0886 0.12 + 122.0965 C8H12N+ 1 122.0964 0.54 + 134.0601 C8H8NO+ 1 134.06 0.74 + 134.0963 C9H12N+ 1 134.0964 -1.15 + 148.1122 C10H14N+ 1 148.1121 0.58 + 149.0836 C9H11NO+ 1 149.0835 0.57 + 150.1278 C10H16N+ 1 150.1277 0.55 + 162.0914 C10H12NO+ 1 162.0913 0.65 + 178.1227 C11H16NO+ 1 178.1226 0.32 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 79.0543 2900191.8 19 + 94.0652 13057521 88 + 106.0652 25250580 172 + 120.0808 17932704 122 + 121.0886 28842354 196 + 122.0965 53915852 367 + 134.0601 70050728 477 + 134.0963 28184596 192 + 148.1122 54529564 371 + 149.0836 41358776 281 + 150.1278 81693568 556 + 162.0914 2550718 17 + 178.1227 146644960 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061605.txt b/Eawag/MSBNK-Eawag-EQ01061605.txt new file mode 100644 index 0000000000..f940520ef2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061605.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01061605 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-0900000000-044552d433314a742788 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.19 + 93.0574 C6H7N+ 1 93.0573 0.85 + 94.0651 C6H8N+ 1 94.0651 -0.21 + 95.0856 C7H11+ 1 95.0855 1.2 + 106.0651 C7H8N+ 1 106.0651 0.06 + 120.0808 C8H10N+ 1 120.0808 0.19 + 121.0887 C8H11N+ 1 121.0886 0.75 + 122.0965 C8H12N+ 1 122.0964 0.73 + 134.0601 C8H8NO+ 1 134.06 0.62 + 134.0963 C9H12N+ 1 134.0964 -0.58 + 148.1122 C10H14N+ 1 148.1121 0.58 + 149.0835 C9H11NO+ 1 149.0835 0.06 + 150.1277 C10H16N+ 1 150.1277 0.04 + 178.1227 C11H16NO+ 1 178.1226 0.23 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 79.0542 6505023 47 + 93.0574 9463095 69 + 94.0651 18364148 134 + 95.0856 3188589.5 23 + 106.0651 59760268 436 + 120.0808 42655148 311 + 121.0887 21381064 156 + 122.0965 34538284 252 + 134.0601 136757808 999 + 134.0963 49802148 363 + 148.1122 48080272 351 + 149.0835 15730635 114 + 150.1277 38505504 281 + 178.1227 29773664 217 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061606.txt b/Eawag/MSBNK-Eawag-EQ01061606.txt new file mode 100644 index 0000000000..3f18fa18b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061606.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01061606 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1900000000-cb061384fa7aae95b093 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0463 C5H6+ 1 66.0464 -1.08 + 77.0384 C6H5+ 1 77.0386 -1.64 + 79.0543 C6H7+ 1 79.0542 0.48 + 93.0574 C6H7N+ 1 93.0573 0.85 + 94.0651 C6H8N+ 1 94.0651 0.03 + 106.0651 C7H8N+ 1 106.0651 -0.16 + 120.0808 C8H10N+ 1 120.0808 0 + 121.0887 C8H11N+ 1 121.0886 1.12 + 122.0964 C8H12N+ 1 122.0964 -0.02 + 134.06 C8H8NO+ 1 134.06 0.05 + 134.0962 C9H12N+ 1 134.0964 -1.37 + 148.0759 C9H10NO+ 1 148.0757 1.16 + 148.1121 C10H14N+ 1 148.1121 -0.14 + 150.1276 C10H16N+ 1 150.1277 -0.67 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 66.0463 4218142.5 20 + 77.0384 7455085 35 + 79.0543 17061752 80 + 93.0574 21533310 102 + 94.0651 25133546 119 + 106.0651 120302560 570 + 120.0808 58002012 275 + 121.0887 12096528 57 + 122.0964 17769278 84 + 134.06 210536864 999 + 134.0962 69161680 328 + 148.0759 4697417 22 + 148.1121 33828740 160 + 150.1276 10851444 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061607.txt b/Eawag/MSBNK-Eawag-EQ01061607.txt new file mode 100644 index 0000000000..83a645ed8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061607.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01061607 +RECORD_TITLE: 4-(Diethylamino)benzaldehyde; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10616 +CH$NAME: 4-(Diethylamino)benzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CCN(CC)C1=CC=C(C=C1)C=O +CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 +CH$LINK: CAS 120-21-8 +CH$LINK: CHEBI 86194 +CH$LINK: PUBCHEM CID:67114 +CH$LINK: INCHIKEY MNFZZNNFORDXSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60462 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.291 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a7i-5900000000-220de093fee504ffc428 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.17 + 66.0464 C5H6+ 1 66.0464 -0.04 + 77.0387 C6H5+ 1 77.0386 1.23 + 78.0465 C6H6+ 1 78.0464 1.14 + 79.0543 C6H7+ 1 79.0542 0.97 + 91.0543 C7H7+ 1 91.0542 0.59 + 93.0574 C6H7N+ 1 93.0573 0.94 + 94.0652 C6H8N+ 1 94.0651 0.68 + 95.0493 C6H7O+ 1 95.0491 1.37 + 103.0543 C8H7+ 1 103.0542 0.47 + 106.0652 C7H8N+ 1 106.0651 0.56 + 118.0651 C8H8N+ 1 118.0651 -0.55 + 120.0808 C8H10N+ 1 120.0808 0.13 + 134.0601 C8H8NO+ 1 134.06 0.62 + 134.0963 C9H12N+ 1 134.0964 -1.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 53.0386 3636002 26 + 66.0464 8849962 64 + 77.0387 32092426 234 + 78.0465 12370352 90 + 79.0543 58320428 425 + 91.0543 2209957 16 + 93.0574 20431768 149 + 94.0652 12024702 87 + 95.0493 23791994 173 + 103.0543 3135673.5 22 + 106.0652 136880672 999 + 118.0651 5588317.5 40 + 120.0808 23459404 171 + 134.0601 88442560 645 + 134.0963 22157272 161 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061901.txt b/Eawag/MSBNK-Eawag-EQ01061901.txt new file mode 100644 index 0000000000..79a1832f4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061901.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01061901 +RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10619 +CH$NAME: Hexanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO +CH$EXACT_MASS: 115.099714 +CH$SMILES: CCCCCC(=O)N +CH$IUPAC: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) +CH$LINK: CAS 628-02-4 +CH$LINK: CHEBI 142683 +CH$LINK: PUBCHEM CID:12332 +CH$LINK: INCHIKEY ALBYIUDWACNRRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11827 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-139 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.340 min +MS$FOCUSED_ION: BASE_PEAK 116.1069 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-f11341611c9cfa579095 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.107 C6H14NO+ 1 116.107 -0.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 116.107 776266368 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061902.txt b/Eawag/MSBNK-Eawag-EQ01061902.txt new file mode 100644 index 0000000000..70d7ec1239 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061902.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01061902 +RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10619 +CH$NAME: Hexanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO +CH$EXACT_MASS: 115.099714 +CH$SMILES: CCCCCC(=O)N +CH$IUPAC: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) +CH$LINK: CAS 628-02-4 +CH$LINK: CHEBI 142683 +CH$LINK: PUBCHEM CID:12332 +CH$LINK: INCHIKEY ALBYIUDWACNRRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11827 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-139 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.340 min +MS$FOCUSED_ION: BASE_PEAK 116.1069 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-6402b6dba028968c5ac7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0856 C5H11+ 1 71.0855 0.75 + 74.0601 C3H8NO+ 1 74.06 0.96 + 88.0758 C4H10NO+ 1 88.0757 1.33 + 116.107 C6H14NO+ 1 116.107 0.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.0856 16746600 23 + 74.0601 21177590 29 + 88.0758 14059376 19 + 116.107 721843520 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061903.txt b/Eawag/MSBNK-Eawag-EQ01061903.txt new file mode 100644 index 0000000000..646036a169 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061903.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01061903 +RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10619 +CH$NAME: Hexanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO +CH$EXACT_MASS: 115.099714 +CH$SMILES: CCCCCC(=O)N +CH$IUPAC: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) +CH$LINK: CAS 628-02-4 +CH$LINK: CHEBI 142683 +CH$LINK: PUBCHEM CID:12332 +CH$LINK: INCHIKEY ALBYIUDWACNRRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11827 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-139 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.340 min +MS$FOCUSED_ION: BASE_PEAK 116.1069 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-3900000000-0e4fee5b802e3ec24b9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.62 + 43.0543 C3H7+ 1 43.0542 0.71 + 57.0699 C4H9+ 1 57.0699 1.07 + 71.0855 C5H11+ 1 71.0855 0.32 + 74.0601 C3H8NO+ 1 74.06 0.65 + 88.0757 C4H10NO+ 1 88.0757 0.47 + 99.0805 C6H11O+ 1 99.0804 0.27 + 116.107 C6H14NO+ 1 116.107 0.03 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0386 6549166 17 + 43.0543 19055980 49 + 57.0699 5785380 15 + 71.0855 36069188 94 + 74.0601 46775140 122 + 88.0757 30694758 80 + 99.0805 7911569.5 20 + 116.107 381452800 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061904.txt b/Eawag/MSBNK-Eawag-EQ01061904.txt new file mode 100644 index 0000000000..8d4703aa6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061904.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01061904 +RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10619 +CH$NAME: Hexanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO +CH$EXACT_MASS: 115.099714 +CH$SMILES: CCCCCC(=O)N +CH$IUPAC: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) +CH$LINK: CAS 628-02-4 +CH$LINK: CHEBI 142683 +CH$LINK: PUBCHEM CID:12332 +CH$LINK: INCHIKEY ALBYIUDWACNRRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11827 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-139 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.340 min +MS$FOCUSED_ION: BASE_PEAK 116.1069 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01b9-9600000000-950a1a87a3fefde01780 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.62 + 43.0542 C3H7+ 1 43.0542 0.54 + 44.0131 CH2NO+ 1 44.0131 1.36 + 57.0335 C3H5O+ 1 57.0335 -0.18 + 57.0699 C4H9+ 1 57.0699 0.61 + 71.0493 C4H7O+ 1 71.0491 2.05 + 71.0856 C5H11+ 1 71.0855 0.86 + 74.0601 C3H8NO+ 1 74.06 0.76 + 86.0601 C4H8NO+ 1 86.06 0.88 + 88.0757 C4H10NO+ 1 88.0757 0.64 + 99.0804 C6H11O+ 1 99.0804 -0.19 + 116.107 C6H14NO+ 1 116.107 0.36 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.0386 18137562 96 + 43.0542 46421208 247 + 44.0131 7943123.5 42 + 57.0335 7948193.5 42 + 57.0699 13304764 71 + 71.0493 4450975 23 + 71.0856 46432068 248 + 74.0601 58726256 313 + 86.0601 3174032 16 + 88.0757 40828948 218 + 99.0804 5951118.5 31 + 116.107 187026688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01061905.txt b/Eawag/MSBNK-Eawag-EQ01061905.txt new file mode 100644 index 0000000000..ecd7500bb7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01061905.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01061905 +RECORD_TITLE: Hexanamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10619 +CH$NAME: Hexanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H13NO +CH$EXACT_MASS: 115.099714 +CH$SMILES: CCCCCC(=O)N +CH$IUPAC: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) +CH$LINK: CAS 628-02-4 +CH$LINK: CHEBI 142683 +CH$LINK: PUBCHEM CID:12332 +CH$LINK: INCHIKEY ALBYIUDWACNRRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11827 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-139 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.340 min +MS$FOCUSED_ION: BASE_PEAK 116.1069 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00r6-9200000000-e19d65abc3024705503e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.9 + 43.0543 C3H7+ 1 43.0542 0.62 + 44.0131 CH2NO+ 1 44.0131 0.84 + 46.0287 CH4NO+ 1 46.0287 -0.66 + 55.0543 C4H7+ 1 55.0542 1.92 + 57.0335 C3H5O+ 1 57.0335 1.02 + 57.0699 C4H9+ 1 57.0699 1.07 + 59.0367 C2H5NO+ 1 59.0366 2.05 + 59.049 C3H7O+ 1 59.0491 -1.81 + 60.0444 C2H6NO+ 1 60.0444 0.37 + 71.0493 C4H7O+ 1 71.0491 1.83 + 71.0856 C5H11+ 1 71.0855 0.75 + 74.0601 C3H8NO+ 1 74.06 0.96 + 81.07 C6H9+ 1 81.0699 1.58 + 86.06 C4H8NO+ 1 86.06 -0.01 + 88.0758 C4H10NO+ 1 88.0757 0.9 + 99.0802 C6H11O+ 1 99.0804 -1.96 + 116.1071 C6H14NO+ 1 116.107 0.68 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 41.0386 26284652 439 + 43.0543 56008584 937 + 44.0131 9919283 165 + 46.0287 1022768.6 17 + 55.0543 3152439.5 52 + 57.0335 12608828 211 + 57.0699 15045908 251 + 59.0367 1528068.5 25 + 59.049 686951.1 11 + 60.0444 1947924.5 32 + 71.0493 5590073.5 93 + 71.0856 29301336 490 + 74.0601 43240892 723 + 81.07 1892984.1 31 + 86.06 1735329.8 29 + 88.0758 28967178 484 + 99.0802 2564480.5 42 + 116.1071 59695092 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062001.txt b/Eawag/MSBNK-Eawag-EQ01062001.txt new file mode 100644 index 0000000000..9520eebbba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062001.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01062001 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-1bb4d0acc09b3b87eef9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 0.6 + 113.0597 C6H9O2+ 1 113.0597 0.39 + 158.1175 C8H16NO2+ 1 158.1176 -0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0808 16396156 156 + 113.0597 12297620 117 + 158.1175 104612312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062002.txt b/Eawag/MSBNK-Eawag-EQ01062002.txt new file mode 100644 index 0000000000..aca650eb4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062002.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01062002 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-074i-5900000000-b92b8121423fa476cf42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0334 C4H5O+ 1 69.0335 -0.94 + 72.0808 C4H10N+ 1 72.0808 0.28 + 113.0597 C6H9O2+ 1 113.0597 -0.08 + 158.1175 C8H16NO2+ 1 158.1176 -0.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0334 1101386.4 22 + 72.0808 48963040 999 + 113.0597 41727220 851 + 158.1175 35195672 718 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062003.txt b/Eawag/MSBNK-Eawag-EQ01062003.txt new file mode 100644 index 0000000000..7927acbe42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062003.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01062003 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-9800000000-c753379516ff7572a946 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 0.72 + 72.0808 C4H10N+ 1 72.0808 0.49 + 113.0597 C6H9O2+ 1 113.0597 0.12 + 158.1175 C8H16NO2+ 1 158.1176 -0.17 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0335 6346740.5 110 + 72.0808 57195228 999 + 113.0597 54161812 946 + 158.1175 5427298 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062004.txt b/Eawag/MSBNK-Eawag-EQ01062004.txt new file mode 100644 index 0000000000..25970e1166 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062004.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01062004 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-9500000000-38bd5556e5ccd7ddd8fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.03 + 44.0495 C2H6N+ 1 44.0495 0.13 + 69.0335 C4H5O+ 1 69.0335 0.16 + 70.0651 C4H8N+ 1 70.0651 -0.76 + 72.0808 C4H10N+ 1 72.0808 0.18 + 113.0597 C6H9O2+ 1 113.0597 -0.22 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0386 1331470.9 27 + 44.0495 962215.6 19 + 69.0335 15748719 326 + 70.0651 1269965.6 26 + 72.0808 48149932 999 + 113.0597 40546760 841 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062005.txt b/Eawag/MSBNK-Eawag-EQ01062005.txt new file mode 100644 index 0000000000..99357db303 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062005.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01062005 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02mi-9200000000-2d601622ef6879955174 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.62 + 44.0495 C2H6N+ 1 44.0495 0.82 + 57.0573 C3H7N+ 1 57.0573 0.72 + 69.0335 C4H5O+ 1 69.0335 0.61 + 70.0651 C4H8N+ 1 70.0651 0.33 + 72.0808 C4H10N+ 1 72.0808 0.49 + 113.0597 C6H9O2+ 1 113.0597 0.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.0386 3581361.2 88 + 44.0495 2268438.5 55 + 57.0573 876973.1 21 + 69.0335 22635716 558 + 70.0651 2937642 72 + 72.0808 40488700 999 + 113.0597 24042102 593 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062006.txt b/Eawag/MSBNK-Eawag-EQ01062006.txt new file mode 100644 index 0000000000..d7a901c052 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062006.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01062006 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-9100000000-974113f052e3370624f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.44 + 42.0338 C2H4N+ 1 42.0338 0.28 + 44.0495 C2H6N+ 1 44.0495 -0.05 + 56.0495 C3H6N+ 1 56.0495 0.01 + 57.0574 C3H7N+ 1 57.0573 0.92 + 69.0335 C4H5O+ 1 69.0335 0.39 + 70.0651 C4H8N+ 1 70.0651 0.33 + 72.0808 C4H10N+ 1 72.0808 0.28 + 113.0597 C6H9O2+ 1 113.0597 0.05 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0386 4298175.5 187 + 42.0338 844496.2 36 + 44.0495 2945077.5 128 + 56.0495 464005.1 20 + 57.0574 1413419.6 61 + 69.0335 16891738 734 + 70.0651 3523552.2 153 + 72.0808 22961406 999 + 113.0597 8574228 373 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062007.txt b/Eawag/MSBNK-Eawag-EQ01062007.txt new file mode 100644 index 0000000000..99fb9bf0e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062007.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01062007 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-9000000000-1f2e7eabb5dccf013bc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.25 + 42.0338 C2H4N+ 1 42.0338 0.46 + 44.0495 C2H6N+ 1 44.0495 0.3 + 56.0495 C3H6N+ 1 56.0495 0.14 + 57.0573 C3H7N+ 1 57.0573 0.19 + 69.0335 C4H5O+ 1 69.0335 0.39 + 70.0652 C4H8N+ 1 70.0651 0.44 + 72.0808 C4H10N+ 1 72.0808 0.49 + 113.0597 C6H9O2+ 1 113.0597 0.25 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0386 6857728.5 837 + 42.0338 2620032.8 320 + 44.0495 2932076.8 358 + 56.0495 1535923.6 187 + 57.0573 1903552.6 232 + 69.0335 5956713.5 727 + 70.0652 2918811.8 356 + 72.0808 8175509.5 999 + 113.0597 995665.6 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062008.txt b/Eawag/MSBNK-Eawag-EQ01062008.txt new file mode 100644 index 0000000000..1192c54a65 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062008.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01062008 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-00a85496a85ed03ff872 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.62 + 42.0338 C2H4N+ 1 42.0338 0.46 + 44.0495 C2H6N+ 1 44.0495 0.56 + 56.0495 C3H6N+ 1 56.0495 0.62 + 57.0573 C3H7N+ 1 57.0573 0.52 + 69.0336 C4H5O+ 1 69.0335 1.27 + 70.0651 C4H8N+ 1 70.0651 0.33 + 72.0808 C4H10N+ 1 72.0808 0.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0386 7979096.5 999 + 42.0338 4706367.5 589 + 44.0495 2508508 314 + 56.0495 2741340.2 343 + 57.0573 1600859.6 200 + 69.0336 1591179 199 + 70.0651 1710372.2 214 + 72.0808 2741418.8 343 +// diff --git a/Eawag/MSBNK-Eawag-EQ01062009.txt b/Eawag/MSBNK-Eawag-EQ01062009.txt new file mode 100644 index 0000000000..b0712b380f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01062009.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01062009 +RECORD_TITLE: 2-(Dimethylamino)ethyl methacrylate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10620 +CH$NAME: 2-(Dimethylamino)ethyl methacrylate +CH$NAME: 2-(N,N-Dimethylamino)ethyl methacrylate +CH$NAME: 2-(dimethylamino)ethyl 2-methylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H15NO2 +CH$EXACT_MASS: 157.1102787 +CH$SMILES: CC(=C)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3 +CH$LINK: CAS 2867-47-2 +CH$LINK: PUBCHEM CID:17869 +CH$LINK: INCHIKEY JKNCOURZONDCGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16879 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.559 min +MS$FOCUSED_ION: BASE_PEAK 158.1175 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-9000000000-7aff7a4f3ce5a6dba549 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.53 + 42.0338 C2H4N+ 1 42.0338 0.28 + 44.0495 C2H6N+ 1 44.0495 0.91 + 56.0495 C3H6N+ 1 56.0495 0.28 + 57.0573 C3H7N+ 1 57.0573 0.52 + 69.0334 C4H5O+ 1 69.0335 -0.94 + 70.0652 C4H8N+ 1 70.0651 1.75 + 72.0809 C4H10N+ 1 72.0808 2.08 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0386 1907796 655 + 42.0338 2905509.5 999 + 44.0495 909891.5 312 + 56.0495 2372674 815 + 57.0573 621958.1 213 + 69.0334 350751.9 120 + 70.0652 453572.2 155 + 72.0809 481152.5 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069001.txt b/Eawag/MSBNK-Eawag-EQ01069001.txt new file mode 100644 index 0000000000..0c7f2170d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069001.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01069001 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.562 min +MS$FOCUSED_ION: BASE_PEAK 488.1632 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.163 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0000900000-ac6b64ed7b9a94c6f5bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 488.1631 C22H27ClN7O2S+ 1 488.163 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 488.1631 43017800 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069002.txt b/Eawag/MSBNK-Eawag-EQ01069002.txt new file mode 100644 index 0000000000..5786208c9e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069002.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01069002 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.562 min +MS$FOCUSED_ION: BASE_PEAK 488.1632 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.163 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0000900000-726ed892ec08791eb05c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 401.0948 C18H18ClN6OS+ 3 401.0946 0.42 + 427.1106 C20H20ClN6OS+ 2 427.1102 0.9 + 488.1632 C22H27ClN7O2S+ 1 488.163 0.32 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 401.0948 10082704 330 + 427.1106 844638.8 27 + 488.1632 30516880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069003.txt b/Eawag/MSBNK-Eawag-EQ01069003.txt new file mode 100644 index 0000000000..ce7628f223 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069003.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01069003 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.562 min +MS$FOCUSED_ION: BASE_PEAK 488.1632 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.163 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0010900000-37a0fce85227647db715 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0756 C4H10NO+ 1 88.0757 -0.66 + 114.0913 C6H12NO+ 2 114.0913 -0.48 + 193.054 C8H9N4S+ 1 193.0542 -1.15 + 232.065 C10H10N5S+ 2 232.0651 -0.41 + 234.0806 C14H15ClO+ 2 234.0806 -0.01 + 360.0681 C16H15ClN5OS+ 3 360.068 0.05 + 401.0947 C18H18ClN6OS+ 3 401.0946 0.19 + 427.1103 C20H20ClN6OS+ 2 427.1102 0.12 + 488.1631 C22H27ClN7O2S+ 1 488.163 0.26 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 88.0756 553279.2 32 + 114.0913 899579.6 52 + 193.054 352825.7 20 + 232.065 3036614.5 178 + 234.0806 544987.1 32 + 360.0681 835253.5 49 + 401.0947 16962616 999 + 427.1103 2475090.5 145 + 488.1631 1436811.8 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069004.txt b/Eawag/MSBNK-Eawag-EQ01069004.txt new file mode 100644 index 0000000000..a1ebe19b13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069004.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01069004 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.562 min +MS$FOCUSED_ION: BASE_PEAK 488.1632 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.163 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1491200000-9eefb8ce33c9f10c30e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.28 + 70.0651 C4H8N+ 1 70.0651 -0.54 + 88.0756 C4H10NO+ 1 88.0757 -0.66 + 93.0445 C5H5N2+ 1 93.0447 -2.81 + 114.0912 C6H12NO+ 1 114.0913 -1.21 + 125.0169 C5H5N2S+ 1 125.0168 0.74 + 135.0793 C7H9N3+ 1 135.0791 1.31 + 136.087 C7H10N3+ 1 136.0869 0.66 + 151.0981 C7H11N4+ 1 151.0978 1.55 + 152.0274 C6H6N3S+ 1 152.0277 -2.17 + 161.0819 C8H9N4+ 2 161.0822 -1.47 + 174.0898 C9H10N4+ 2 174.09 -1.1 + 176.0272 C8H6N3S+ 1 176.0277 -2.53 + 176.0928 C8H10N5+ 2 176.0931 -1.71 + 178.043 C8H8N3S+ 1 178.0433 -2.1 + 187.0975 C10H11N4+ 2 187.0978 -1.55 + 192.0587 C9H10N3S+ 1 192.059 -1.69 + 193.0542 C8H9N4S+ 1 193.0542 -0.44 + 207.0695 C9H11N4S+ 1 207.0699 -1.87 + 220.0648 C13H13ClO+ 2 220.0649 -0.67 + 232.065 C14H13ClO+ 2 232.0649 0.31 + 233.0485 C10H9N4OS+ 3 233.0492 -3.04 + 234.0808 C10H12N5S+ 2 234.0808 -0.08 + 258.0807 C12H12N5S+ 2 258.0808 -0.35 + 260.0598 C8H13ClN6S+ 4 260.0605 -2.82 + 260.0967 C12H14N5S+ 3 260.0964 1.02 + 292.0312 C13H11ClN3OS+ 3 292.0306 1.96 + 317.0255 C17H7N3O2S+ 4 317.0253 0.57 + 319.134 C11H22ClN7S+ 5 319.134 -0.03 + 360.0683 C16H15ClN5OS+ 3 360.068 0.73 + 401.095 C18H18ClN6OS+ 3 401.0946 1.03 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 68.0495 123315.6 21 + 70.0651 757759.8 129 + 88.0756 577372.6 98 + 93.0445 154701.7 26 + 114.0912 388245.5 66 + 125.0169 259544.7 44 + 135.0793 207511 35 + 136.087 149153.5 25 + 151.0981 101496.8 17 + 152.0274 162594.4 27 + 161.0819 858804.2 146 + 174.0898 144303.8 24 + 176.0272 111272.9 19 + 176.0928 458800.3 78 + 178.043 244145 41 + 187.0975 329037.8 56 + 192.0587 116488.7 19 + 193.0542 1267065.1 216 + 207.0695 229979.1 39 + 220.0648 106883.3 18 + 232.065 5848595.5 999 + 233.0485 191444.9 32 + 234.0808 635395.8 108 + 258.0807 1464709.4 250 + 260.0598 368356.9 62 + 260.0967 249541.1 42 + 292.0312 370411.5 63 + 317.0255 279027.1 47 + 319.134 829866.6 141 + 360.0683 796879.1 136 + 401.095 2336779.2 399 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069051.txt b/Eawag/MSBNK-Eawag-EQ01069051.txt new file mode 100644 index 0000000000..f351e90fd5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069051.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01069051 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.573 min +MS$FOCUSED_ION: BASE_PEAK 486.1477 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.1484 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0000900000-a1ce73f6c8b957ffc893 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 486.1479 C22H25ClN7O2S- 1 486.1484 -1.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 486.1479 4747734.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069052.txt b/Eawag/MSBNK-Eawag-EQ01069052.txt new file mode 100644 index 0000000000..02b015a4f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069052.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01069052 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.573 min +MS$FOCUSED_ION: BASE_PEAK 486.1477 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.1484 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0002900000-4b82fa767fd766a8d614 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 261.1465 C12H17N6O- 2 261.1469 -1.47 + 319.1342 C18H22ClNO2- 5 319.1345 -0.74 + 450.1713 C22H24N7O2S- 1 450.1718 -1.14 + 486.1478 C22H25ClN7O2S- 1 486.1484 -1.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 261.1465 77755.3 29 + 319.1342 669388.7 253 + 450.1713 146831.2 55 + 486.1478 2638188.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069053.txt b/Eawag/MSBNK-Eawag-EQ01069053.txt new file mode 100644 index 0000000000..0d414f58a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069053.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01069053 +RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10690 +CH$NAME: Dasatinib +CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H26ClN7O2S +CH$EXACT_MASS: 487.1557218 +CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO +CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) +CH$LINK: CAS 863127-77-9 +CH$LINK: CHEBI 49375 +CH$LINK: KEGG D03658 +CH$LINK: PUBCHEM CID:3062316 +CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2323020 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.573 min +MS$FOCUSED_ION: BASE_PEAK 486.1477 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.1484 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-0079200000-2f1e9219c964a8b82758 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 261.1465 C12H17N6O- 2 261.1469 -1.47 + 319.1342 C18H22ClNO2- 5 319.1345 -0.74 + 450.1717 C22H24N7O2S- 1 450.1718 -0.12 + 486.1476 C22H25ClN7O2S- 1 486.1484 -1.83 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 261.1465 901411.4 839 + 319.1342 1073036 999 + 450.1717 184836.8 172 + 486.1476 140019.4 130 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069451.txt b/Eawag/MSBNK-Eawag-EQ01069451.txt new file mode 100644 index 0000000000..63ae7f8398 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069451.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01069451 +RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10694 +CH$NAME: Ezetimibe +CH$NAME: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one +CH$NAME: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H21F2NO3 +CH$EXACT_MASS: 409.14895 +CH$SMILES: C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O +CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2 +CH$LINK: CAS 163222-33-1 +CH$LINK: CHEBI 182271 +CH$LINK: PUBCHEM CID:4979942 +CH$LINK: INCHIKEY OLNTVTPDXPETLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4160369 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-437 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.765 min +MS$FOCUSED_ION: BASE_PEAK 408.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-492d638e208e8923acb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 271.1139 C17H16FO2- 3 271.114 -0.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.1139 27813308 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069452.txt b/Eawag/MSBNK-Eawag-EQ01069452.txt new file mode 100644 index 0000000000..205002ebfb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069452.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01069452 +RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10694 +CH$NAME: Ezetimibe +CH$NAME: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one +CH$NAME: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H21F2NO3 +CH$EXACT_MASS: 409.14895 +CH$SMILES: C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O +CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2 +CH$LINK: CAS 163222-33-1 +CH$LINK: CHEBI 182271 +CH$LINK: PUBCHEM CID:4979942 +CH$LINK: INCHIKEY OLNTVTPDXPETLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4160369 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-437 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.765 min +MS$FOCUSED_ION: BASE_PEAK 408.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-f2f7ef39c3c95882cc5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 271.114 C17H16FO2- 3 271.114 -0.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.114 29851632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069453.txt b/Eawag/MSBNK-Eawag-EQ01069453.txt new file mode 100644 index 0000000000..f3eab09809 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069453.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01069453 +RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10694 +CH$NAME: Ezetimibe +CH$NAME: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one +CH$NAME: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H21F2NO3 +CH$EXACT_MASS: 409.14895 +CH$SMILES: C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O +CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2 +CH$LINK: CAS 163222-33-1 +CH$LINK: CHEBI 182271 +CH$LINK: PUBCHEM CID:4979942 +CH$LINK: INCHIKEY OLNTVTPDXPETLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4160369 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-437 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.765 min +MS$FOCUSED_ION: BASE_PEAK 408.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0390000000-56e4670caf32e56f6cd9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0189 C4H3O- 1 67.0189 -0.54 + 93.0344 C6H5O- 1 93.0346 -2.23 + 95.0303 C6H4F- 1 95.0303 0.2 + 106.0424 C7H6O- 1 106.0424 -0.18 + 119.0502 C8H7O- 1 119.0502 -0.19 + 132.058 C9H8O- 1 132.0581 -0.12 + 137.0409 C8H6FO- 1 137.0408 0.79 + 147.0818 C10H11O- 1 147.0815 1.52 + 163.0568 C10H8FO- 2 163.0565 2.14 + 175.0765 C11H11O2- 1 175.0765 0.03 + 251.1083 C17H15O2- 2 251.1078 2.18 + 271.114 C17H16FO2- 3 271.114 0.11 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 67.0189 138416.3 11 + 93.0344 287680.1 24 + 95.0303 436983 37 + 106.0424 454292.6 39 + 119.0502 903188.8 78 + 132.058 758559.8 65 + 137.0409 390817.3 33 + 147.0818 449495 38 + 163.0568 254772.2 22 + 175.0765 1647884.1 142 + 251.1083 356950.2 30 + 271.114 11530181 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069454.txt b/Eawag/MSBNK-Eawag-EQ01069454.txt new file mode 100644 index 0000000000..bc316206ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069454.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01069454 +RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10694 +CH$NAME: Ezetimibe +CH$NAME: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one +CH$NAME: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H21F2NO3 +CH$EXACT_MASS: 409.14895 +CH$SMILES: C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O +CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2 +CH$LINK: CAS 163222-33-1 +CH$LINK: CHEBI 182271 +CH$LINK: PUBCHEM CID:4979942 +CH$LINK: INCHIKEY OLNTVTPDXPETLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4160369 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-437 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.765 min +MS$FOCUSED_ION: BASE_PEAK 408.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lr-1910000000-986f87f2f6e1c2fdeba5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -1.16 + 95.0302 C6H4F- 1 95.0303 -0.36 + 106.0424 C7H6O- 1 106.0424 0.03 + 110.0412 C6H5FN- 1 110.0412 0.11 + 119.0502 C8H7O- 1 119.0502 -0.06 + 131.0501 C9H7O- 1 131.0502 -0.81 + 132.058 C9H8O- 1 132.0581 -0.12 + 137.0408 C8H6FO- 1 137.0408 -0.33 + 145.066 C10H9O- 1 145.0659 0.72 + 147.0819 C10H11O- 1 147.0815 2.56 + 149.0413 C9H6FO- 2 149.0408 3.17 + 151.0566 C9H8FO- 1 151.0565 0.79 + 163.0564 C10H8FO- 1 163.0565 -0.11 + 175.0765 C11H11O2- 1 175.0765 0.12 + 271.1142 C17H16FO2- 3 271.114 0.67 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 93.0345 539680.7 196 + 95.0302 860036.8 312 + 106.0424 573829.6 208 + 110.0412 383919.2 139 + 119.0502 2427866.2 883 + 131.0501 390500.9 142 + 132.058 2745576.2 999 + 137.0408 570342.9 207 + 145.066 264668.9 96 + 147.0819 302725.4 110 + 149.0413 134498.1 48 + 151.0566 199439.1 72 + 163.0564 284361 103 + 175.0765 958282 348 + 271.1142 1274803.6 463 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069455.txt b/Eawag/MSBNK-Eawag-EQ01069455.txt new file mode 100644 index 0000000000..aca7ecbcac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069455.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01069455 +RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10694 +CH$NAME: Ezetimibe +CH$NAME: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one +CH$NAME: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H21F2NO3 +CH$EXACT_MASS: 409.14895 +CH$SMILES: C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O +CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2 +CH$LINK: CAS 163222-33-1 +CH$LINK: CHEBI 182271 +CH$LINK: PUBCHEM CID:4979942 +CH$LINK: INCHIKEY OLNTVTPDXPETLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4160369 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-437 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.765 min +MS$FOCUSED_ION: BASE_PEAK 408.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-1900000000-2655061fbd06bb1d4014 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0344 C6H5O- 1 93.0346 -1.57 + 95.0301 C6H4F- 1 95.0303 -1.25 + 106.0423 C7H6O- 1 106.0424 -0.69 + 110.041 C6H5FN- 1 110.0412 -1.69 + 119.0502 C8H7O- 1 119.0502 -0.51 + 121.0456 C8H6F- 1 121.0459 -2.26 + 130.0425 C9H6O- 1 130.0424 0.71 + 131.0502 C9H7O- 1 131.0502 -0.35 + 132.058 C9H8O- 1 132.0581 -0.23 + 137.0405 C8H6FO- 1 137.0408 -2.22 + 145.0658 C10H9O- 1 145.0659 -0.44 + 175.0769 C11H11O2- 2 175.0765 2.47 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 93.0344 626134.2 179 + 95.0301 835072.4 239 + 106.0423 174848.3 50 + 110.041 435542.9 124 + 119.0502 3489531 999 + 121.0456 186803.1 53 + 130.0425 223892.4 64 + 131.0502 765315.3 219 + 132.058 2684882 768 + 137.0405 247407.6 70 + 145.0658 298340 85 + 175.0769 175803.6 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069501.txt b/Eawag/MSBNK-Eawag-EQ01069501.txt new file mode 100644 index 0000000000..d7b61daeb3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069501.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01069501 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002g-0090000000-88a1460c2c5695690e19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 248.0637 C14H12ClFN+ 1 248.0637 0.25 + 276.0588 C15H12ClFNO+ 1 276.0586 0.82 + 294.0694 C15H14ClFNO2+ 1 294.0692 0.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 248.0637 34866568 762 + 276.0588 38176036 835 + 294.0694 45663048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069502.txt b/Eawag/MSBNK-Eawag-EQ01069502.txt new file mode 100644 index 0000000000..ad9b86d436 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069502.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01069502 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ot-0090000000-ab6c52c8b964dce46be5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.087 C14H11FN+ 1 212.087 0.06 + 213.0948 C14H12FN+ 1 213.0948 0.1 + 228.0576 C14H11ClN+ 3 228.0575 0.54 + 248.0637 C14H12ClFN+ 1 248.0637 0.25 + 276.0589 C15H12ClFNO+ 1 276.0586 1.15 + 294.0696 C15H14ClFNO2+ 1 294.0692 1.58 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 212.087 8635530 121 + 213.0948 47158200 661 + 228.0576 5766087.5 80 + 248.0637 71187072 999 + 276.0589 4249190.5 59 + 294.0696 1039164.4 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069503.txt b/Eawag/MSBNK-Eawag-EQ01069503.txt new file mode 100644 index 0000000000..c165bade90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069503.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01069503 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-6122459b610e234680d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.0711 C13H9FN+ 1 198.0714 -1.13 + 212.087 C14H11FN+ 1 212.087 0.06 + 213.0948 C14H12FN+ 1 213.0948 -0.12 + 228.0574 C14H11ClN+ 2 228.0575 -0.33 + 248.0638 C14H12ClFN+ 1 248.0637 0.5 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 198.0711 1453281.9 19 + 212.087 31578996 425 + 213.0948 74091296 999 + 228.0574 13347808 179 + 248.0638 8877060 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069504.txt b/Eawag/MSBNK-Eawag-EQ01069504.txt new file mode 100644 index 0000000000..1b6d09e078 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069504.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01069504 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-203ae1533bb80023b581 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.0713 C13H9FN+ 1 198.0714 -0.13 + 212.0869 C14H11FN+ 1 212.087 -0.37 + 213.0948 C14H12FN+ 1 213.0948 -0.26 + 228.0574 C14H11ClN+ 2 228.0575 -0.33 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 198.0713 4597935 64 + 212.0869 71240248 999 + 213.0948 24470176 343 + 228.0574 17012246 238 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069505.txt b/Eawag/MSBNK-Eawag-EQ01069505.txt new file mode 100644 index 0000000000..709e55ff02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069505.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01069505 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-cf53575227babc6757d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.088 C14H11N+ 1 193.0886 -3.26 + 198.0712 C13H9FN+ 1 198.0714 -0.97 + 212.087 C14H11FN+ 1 212.087 0.06 + 213.0949 C14H12FN+ 1 213.0948 0.17 + 228.0576 C14H11ClN+ 3 228.0575 0.48 + 232.0334 C13H8ClFN+ 1 232.0324 4.26 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 193.088 1112177.8 13 + 198.0712 5530394 67 + 212.087 81805256 999 + 213.0949 2629669 32 + 228.0576 14405393 175 + 232.0334 1685876.8 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069506.txt b/Eawag/MSBNK-Eawag-EQ01069506.txt new file mode 100644 index 0000000000..abb42b48df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069506.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01069506 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0190000000-42b681566a86ec6b2830 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0695 C13H9+ 1 165.0699 -2.41 + 177.0571 C13H7N+ 1 177.0573 -0.89 + 192.0809 C14H10N+ 1 192.0808 0.9 + 193.0887 C14H11N+ 1 193.0886 0.54 + 198.0714 C13H9FN+ 1 198.0714 0.18 + 211.0791 C14H10FN+ 1 211.0792 -0.48 + 212.087 C14H11FN+ 1 212.087 -0.23 + 213.0341 C13H8ClN+ 3 213.034 0.73 + 228.0575 C14H11ClN+ 2 228.0575 0.01 + 232.0324 C13H8ClFN+ 1 232.0324 0.05 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 165.0695 1722458.5 22 + 177.0571 2369648.8 31 + 192.0809 4162211.8 54 + 193.0887 2916020 38 + 198.0714 6153771.5 81 + 211.0791 1009349.1 13 + 212.087 75845512 999 + 213.0341 820837.8 10 + 228.0575 9919499 130 + 232.0324 2140001.5 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069507.txt b/Eawag/MSBNK-Eawag-EQ01069507.txt new file mode 100644 index 0000000000..8ebd64caa3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069507.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01069507 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min +MS$FOCUSED_ION: BASE_PEAK 294.0693 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-0950000000-1f84c3468f891a6711e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0699 C13H9+ 1 165.0699 0.27 + 166.0653 C12H8N+ 1 166.0651 0.86 + 177.0573 C13H7N+ 1 177.0573 -0.03 + 178.0647 C13H8N+ 1 178.0651 -2.14 + 190.0649 C14H8N+ 1 190.0651 -1.32 + 191.0729 C14H9N+ 1 191.073 -0.09 + 192.0807 C14H10N+ 1 192.0808 -0.29 + 197.0637 C13H8FN+ 1 197.0635 1 + 198.0713 C13H9FN+ 1 198.0714 -0.13 + 211.0794 C14H10FN+ 1 211.0792 0.89 + 212.087 C14H11FN+ 1 212.087 -0.15 + 213.0343 C13H8ClN+ 3 213.034 1.38 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 165.0699 8405692 338 + 166.0653 340427 13 + 177.0573 15469325 622 + 178.0647 1331763 53 + 190.0649 2298479.8 92 + 191.0729 3912109.2 157 + 192.0807 10598892 426 + 197.0637 5092956 205 + 198.0713 2460696.8 99 + 211.0794 4446706 179 + 212.087 24806884 999 + 213.0343 667478.9 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069551.txt b/Eawag/MSBNK-Eawag-EQ01069551.txt new file mode 100644 index 0000000000..50b5e7dbbe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069551.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01069551 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.408 min +MS$FOCUSED_ION: BASE_PEAK 292.0545 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0546 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-8134b06ba94f0ed6a371 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 248.0649 C14H12ClFN- 1 248.0648 0.44 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 248.0649 95460624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069552.txt b/Eawag/MSBNK-Eawag-EQ01069552.txt new file mode 100644 index 0000000000..fb0b07fa0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069552.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01069552 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.408 min +MS$FOCUSED_ION: BASE_PEAK 292.0545 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0546 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-412b12595b773edeaae1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.0879 C14H11FN- 1 212.0881 -1.01 + 228.0588 C14H11ClN- 3 228.0586 0.88 + 248.0648 C14H12ClFN- 1 248.0648 0.25 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 212.0879 1476299.1 32 + 228.0588 1513827 33 + 248.0648 45634912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01069553.txt b/Eawag/MSBNK-Eawag-EQ01069553.txt new file mode 100644 index 0000000000..3621776b75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01069553.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01069553 +RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10695 +CH$NAME: Lumiracoxib +CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13ClFNO2 +CH$EXACT_MASS: 293.0618846 +CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O +CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) +CH$LINK: CAS 220991-20-8 +CH$LINK: CHEBI 73044 +CH$LINK: KEGG D03714 +CH$LINK: PUBCHEM CID:151166 +CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 133236 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.408 min +MS$FOCUSED_ION: BASE_PEAK 292.0545 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0546 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ot-0090000000-0fff3e0f7110df037b05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.0882 C14H11FN- 1 212.0881 0.35 + 228.0587 C14H11ClN- 3 228.0586 0.55 + 248.0648 C14H12ClFN- 1 248.0648 0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 212.0882 5255753.5 612 + 228.0587 2042564.6 238 + 248.0648 8573590 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070101.txt b/Eawag/MSBNK-Eawag-EQ01070101.txt new file mode 100644 index 0000000000..ae55b49b8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070101.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01070101 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-0190000000-e55ed752aeea3deb9a71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0651 C6H8N+ 1 94.0651 -0.21 + 172.0966 C8H14NO3+ 1 172.0968 -1.06 + 232.133 C14H18NO2+ 1 232.1332 -0.78 + 265.1546 C14H21N2O3+ 1 265.1547 -0.36 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 94.0651 3217528.5 57 + 172.0966 19731182 349 + 232.133 33090244 586 + 265.1546 56338412 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070102.txt b/Eawag/MSBNK-Eawag-EQ01070102.txt new file mode 100644 index 0000000000..93c66f31e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070102.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01070102 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-3790000000-4f5ffac3c4f332d452d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.32 + 69.0698 C5H9+ 1 69.0699 -0.51 + 83.0855 C6H11+ 1 83.0855 -0.87 + 93.0697 C7H9+ 1 93.0699 -2.37 + 94.0651 C6H8N+ 1 94.0651 -0.37 + 111.0801 C7H11O+ 1 111.0804 -2.69 + 120.0445 C7H6NO+ 1 120.0444 1.03 + 126.0913 C7H12NO+ 1 126.0913 0.06 + 139.0753 C8H11O2+ 1 139.0754 -0.72 + 144.1017 C7H14NO2+ 1 144.1019 -1.33 + 154.0861 C8H12NO2+ 1 154.0863 -1.19 + 157.0857 C8H13O3+ 1 157.0859 -1.72 + 172.0966 C8H14NO3+ 1 172.0968 -1.06 + 204.138 C13H18NO+ 1 204.1383 -1.62 + 232.133 C14H18NO2+ 1 232.1332 -1.04 + 265.1545 C14H21N2O3+ 1 265.1547 -0.71 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0542 1576987.1 36 + 69.0698 1115831.9 25 + 83.0855 3586864.5 83 + 93.0697 696524.1 16 + 94.0651 9104681 211 + 111.0801 1368703.6 31 + 120.0445 501426.2 11 + 126.0913 603207.4 14 + 139.0753 8797304 204 + 144.1017 1796119.9 41 + 154.0861 2220873 51 + 157.0857 1371375.6 31 + 172.0966 19978648 464 + 204.138 1268988.2 29 + 232.133 43004120 999 + 265.1545 1526810.5 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070103.txt b/Eawag/MSBNK-Eawag-EQ01070103.txt new file mode 100644 index 0000000000..4b04e4f601 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070103.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ01070103 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001l-9740000000-4426493d04427f980e9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.17 + 55.0542 C4H7+ 1 55.0542 -0.3 + 58.0653 C3H8N+ 1 58.0651 2.6 + 61.0285 C2H5O2+ 1 61.0284 0.85 + 69.0335 C4H5O+ 1 69.0335 0.61 + 69.0698 C5H9+ 1 69.0699 -0.4 + 79.0541 C6H7+ 1 79.0542 -1.54 + 81.0699 C6H9+ 1 81.0699 0.54 + 83.0854 C6H11+ 1 83.0855 -1.24 + 84.0809 C5H10N+ 1 84.0808 2.02 + 85.1011 C6H13+ 1 85.1012 -1.15 + 91.0541 C7H7+ 1 91.0542 -1.43 + 92.0495 C6H6N+ 1 92.0495 0.21 + 93.0697 C7H9+ 1 93.0699 -2.13 + 94.065 C6H8N+ 1 94.0651 -0.94 + 95.0855 C7H11+ 1 95.0855 0.16 + 97.065 C6H9O+ 1 97.0648 2.27 + 98.0967 C6H12N+ 1 98.0964 2.87 + 102.0913 C5H12NO+ 1 102.0913 -0.05 + 104.0495 C7H6N+ 1 104.0495 -0.19 + 108.0808 C7H10N+ 1 108.0808 0.52 + 109.0648 C7H9O+ 1 109.0648 -0.21 + 111.0803 C7H11O+ 1 111.0804 -0.84 + 120.0443 C7H6NO+ 1 120.0444 -0.5 + 121.0647 C8H9O+ 1 121.0648 -0.59 + 126.0911 C7H12NO+ 1 126.0913 -2.06 + 132.081 C9H10N+ 1 132.0808 1.77 + 139.0752 C8H11O2+ 1 139.0754 -0.94 + 144.1019 C7H14NO2+ 1 144.1019 -0.06 + 154.0863 C8H12NO2+ 1 154.0863 0.29 + 157.0859 C8H13O3+ 1 157.0859 -0.26 + 172.0969 C8H14NO3+ 1 172.0968 0.27 + 204.138 C13H18NO+ 1 204.1383 -1.4 + 214.1223 C14H16NO+ 1 214.1226 -1.42 + 232.1329 C14H18NO2+ 1 232.1332 -1.11 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.0179 897345.8 57 + 55.0542 4989000 319 + 58.0653 286824.7 18 + 61.0285 649506.9 41 + 69.0335 286981.8 18 + 69.0698 2516256.2 161 + 79.0541 959905.4 61 + 81.0699 731281.5 46 + 83.0854 6630017.5 425 + 84.0809 284923.2 18 + 85.1011 781798.8 50 + 91.0541 297567.5 19 + 92.0495 280187.3 17 + 93.0697 2815114.8 180 + 94.065 12772518 819 + 95.0855 1890689 121 + 97.065 456809.8 29 + 98.0967 611976.6 39 + 102.0913 289580.2 18 + 104.0495 284633.2 18 + 108.0808 540625.1 34 + 109.0648 270288.5 17 + 111.0803 4978082 319 + 120.0443 4095765.8 262 + 121.0647 2351578.2 150 + 126.0911 850202.4 54 + 132.081 440539.7 28 + 139.0752 9463446 606 + 144.1019 2165392 138 + 154.0863 1912273.9 122 + 157.0859 1634599.8 104 + 172.0969 2051070 131 + 204.138 2819537 180 + 214.1223 670749.1 43 + 232.1329 15577045 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070104.txt b/Eawag/MSBNK-Eawag-EQ01070104.txt new file mode 100644 index 0000000000..06b73fd815 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070104.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ01070104 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-007o-9300000000-d1c210c7d200a194172d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.05 + 55.0542 C4H7+ 1 55.0542 0.12 + 61.0284 C2H5O2+ 1 61.0284 -0.02 + 67.0543 C5H7+ 1 67.0542 1.24 + 69.0336 C4H5O+ 1 69.0335 0.94 + 69.0699 C5H9+ 1 69.0699 -0.07 + 77.0386 C6H5+ 1 77.0386 0.93 + 79.0542 C6H7+ 1 79.0542 -0.48 + 81.07 C6H9+ 1 81.0699 1.48 + 83.0855 C6H11+ 1 83.0855 0.23 + 84.0807 C5H10N+ 1 84.0808 -0.34 + 85.1012 C6H13+ 1 85.1012 0.82 + 91.0543 C7H7+ 1 91.0542 0.42 + 92.0494 C6H6N+ 1 92.0495 -0.87 + 93.0698 C7H9+ 1 93.0699 -0.49 + 94.0651 C6H8N+ 1 94.0651 -0.37 + 95.0492 C6H7O+ 1 95.0491 0.65 + 95.0854 C7H11+ 1 95.0855 -1.45 + 97.0649 C6H9O+ 1 97.0648 1.24 + 98.0966 C6H12N+ 1 98.0964 1.4 + 102.0916 C5H12NO+ 1 102.0913 2.42 + 103.0544 C8H7+ 1 103.0542 1.8 + 104.0492 C7H6N+ 1 104.0495 -3.12 + 106.0652 C7H8N+ 1 106.0651 0.71 + 111.0804 C7H11O+ 1 111.0804 -0.49 + 120.0443 C7H6NO+ 1 120.0444 -0.56 + 121.0648 C8H9O+ 1 121.0648 0.16 + 130.0653 C9H8N+ 1 130.0651 1.01 + 139.0754 C8H11O2+ 1 139.0754 0.27 + 144.1021 C7H14NO2+ 1 144.1019 1.11 + 154.0865 C8H12NO2+ 1 154.0863 1.78 + 232.1329 C14H18NO2+ 1 232.1332 -1.17 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 55.0178 1876800.8 152 + 55.0542 7417001 604 + 61.0284 469009.1 38 + 67.0543 1523004.6 124 + 69.0336 560422.1 45 + 69.0699 3102594 252 + 77.0386 424767.3 34 + 79.0542 1417137.6 115 + 81.07 740401 60 + 83.0855 7083815 577 + 84.0807 353090.8 28 + 85.1012 521630.1 42 + 91.0543 925920.3 75 + 92.0494 1700944.6 138 + 93.0698 3749190.2 305 + 94.0651 12260573 999 + 95.0492 458485.3 37 + 95.0854 1723716.9 140 + 97.0649 513348.6 41 + 98.0966 486724.3 39 + 102.0916 528092.6 43 + 103.0544 507322.7 41 + 104.0492 1181492.4 96 + 106.0652 263950.9 21 + 111.0804 3127477 254 + 120.0443 7897949 643 + 121.0648 1944551.9 158 + 130.0653 321147.6 26 + 139.0754 2742174 223 + 144.1021 502957 40 + 154.0865 280671.7 22 + 232.1329 2092448.2 170 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070105.txt b/Eawag/MSBNK-Eawag-EQ01070105.txt new file mode 100644 index 0000000000..0b519cf800 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070105.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01070105 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-9100000000-c4855d99c31d363b3eec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.47 + 55.0178 C3H3O+ 1 55.0178 -0.7 + 55.0542 C4H7+ 1 55.0542 -0.23 + 67.0542 C5H7+ 1 67.0542 -0.36 + 69.0336 C4H5O+ 1 69.0335 1.49 + 69.0699 C5H9+ 1 69.0699 -0.18 + 77.0386 C6H5+ 1 77.0386 0.04 + 79.0544 C6H7+ 1 79.0542 2.7 + 81.0701 C6H9+ 1 81.0699 2.33 + 83.0855 C6H11+ 1 83.0855 -0.6 + 84.081 C5H10N+ 1 84.0808 2.56 + 91.0542 C7H7+ 1 91.0542 -0.76 + 92.0495 C6H6N+ 1 92.0495 -0.2 + 93.0697 C7H9+ 1 93.0699 -1.47 + 94.0651 C6H8N+ 1 94.0651 -0.53 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 95.0854 C7H11+ 1 95.0855 -1.45 + 103.0542 C8H7+ 1 103.0542 -0.5 + 104.0494 C7H6N+ 1 104.0495 -1.07 + 105.0448 C6H5N2+ 1 105.0447 0.32 + 111.0802 C7H11O+ 1 111.0804 -1.8 + 120.0443 C7H6NO+ 1 120.0444 -0.94 + 126.0916 C7H12NO+ 1 126.0913 1.69 + 130.0656 C9H8N+ 1 130.0651 3.83 + 132.0808 C9H10N+ 1 132.0808 0.5 + 139.0757 C8H11O2+ 1 139.0754 2.14 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 53.0387 497581.8 42 + 55.0178 2464069.5 212 + 55.0542 10792819 929 + 67.0542 2117708 182 + 69.0336 344544.5 29 + 69.0699 3808685.8 328 + 77.0386 2171962.5 187 + 79.0544 1044555.2 89 + 81.0701 634227.1 54 + 83.0855 3596901 309 + 84.081 409033.8 35 + 91.0542 1531474.2 131 + 92.0495 4885684 420 + 93.0697 2893774 249 + 94.0651 11595046 999 + 95.0491 1765633.6 152 + 95.0854 828258.2 71 + 103.0542 563531.4 48 + 104.0494 1562632.6 134 + 105.0448 808525.2 69 + 111.0802 1543853.5 133 + 120.0443 4974027 428 + 126.0916 321398 27 + 130.0656 225286.8 19 + 132.0808 525413.2 45 + 139.0757 470566.6 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070106.txt b/Eawag/MSBNK-Eawag-EQ01070106.txt new file mode 100644 index 0000000000..85b9d5649f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070106.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ01070106 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-9100000000-707b73f49e9b85c8f8c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.84 + 55.0178 C3H3O+ 1 55.0178 -0.08 + 55.0542 C4H7+ 1 55.0542 0.05 + 56.0495 C3H6N+ 1 56.0495 0.62 + 65.0387 C5H5+ 1 65.0386 1.22 + 67.0543 C5H7+ 1 67.0542 0.78 + 69.0336 C4H5O+ 1 69.0335 1.49 + 69.0698 C5H9+ 1 69.0699 -0.51 + 77.0385 C6H5+ 1 77.0386 -0.36 + 79.0541 C6H7+ 1 79.0542 -1.74 + 81.07 C6H9+ 1 81.0699 0.92 + 83.0856 C6H11+ 1 83.0855 1.42 + 91.0542 C7H7+ 1 91.0542 -0.34 + 92.0494 C6H6N+ 1 92.0495 -0.54 + 93.0698 C7H9+ 1 93.0699 -0.4 + 94.0651 C6H8N+ 1 94.0651 -0.45 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 102.0912 C5H12NO+ 1 102.0913 -1.84 + 103.0542 C8H7+ 1 103.0542 -0.13 + 104.0494 C7H6N+ 1 104.0495 -0.7 + 105.0448 C6H5N2+ 1 105.0447 0.54 + 120.0443 C7H6NO+ 1 120.0444 -0.63 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 53.0385 1009082.1 74 + 55.0178 2692300.8 198 + 55.0542 12868652 948 + 56.0495 385617.2 28 + 65.0387 475464.6 35 + 67.0543 2120188.2 156 + 69.0336 329776.1 24 + 69.0698 3772488.5 277 + 77.0385 4500935.5 331 + 79.0541 1047108.1 77 + 81.07 397127.8 29 + 83.0856 1644731.6 121 + 91.0542 2330493.5 171 + 92.0494 6732778.5 496 + 93.0698 2052733.9 151 + 94.0651 13556881 999 + 95.0491 3562377.5 262 + 102.0912 299021.9 22 + 103.0542 545675.6 40 + 104.0494 844629.8 62 + 105.0448 2051774.1 151 + 120.0443 2886832.8 212 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070107.txt b/Eawag/MSBNK-Eawag-EQ01070107.txt new file mode 100644 index 0000000000..19df45f2c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070107.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01070107 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6u-9000000000-1141642bb972a29d3d64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.75 + 53.0386 C4H5+ 1 53.0386 0.74 + 55.0178 C3H3O+ 1 55.0178 0.13 + 55.0542 C4H7+ 1 55.0542 -0.3 + 65.0386 C5H5+ 1 65.0386 0.05 + 67.0542 C5H7+ 1 67.0542 0.21 + 69.0699 C5H9+ 1 69.0699 0.04 + 77.0385 C6H5+ 1 77.0386 -0.36 + 79.0542 C6H7+ 1 79.0542 -0.77 + 91.0541 C7H7+ 1 91.0542 -1.51 + 92.0495 C6H6N+ 1 92.0495 -0.04 + 93.0574 C6H7N+ 1 93.0573 1.43 + 93.0699 C7H9+ 1 93.0699 0.33 + 94.0651 C6H8N+ 1 94.0651 -0.7 + 95.0491 C6H7O+ 1 95.0491 -0.07 + 105.0448 C6H5N2+ 1 105.0447 0.25 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0229 1259579.1 112 + 53.0386 1888388.9 168 + 55.0178 2739679 244 + 55.0542 11187722 999 + 65.0386 2180835 194 + 67.0542 1611101.1 143 + 69.0699 1297270.6 115 + 77.0385 10876176 971 + 79.0542 1055671.4 94 + 91.0541 1870272.6 167 + 92.0495 4721245.5 421 + 93.0574 532889 47 + 93.0699 502407.5 44 + 94.0651 8313028 742 + 95.0491 7582964 677 + 105.0448 4684354 418 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070108.txt b/Eawag/MSBNK-Eawag-EQ01070108.txt new file mode 100644 index 0000000000..864465eb64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070108.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01070108 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kdj-9000000000-a45fbf99f1a30e26266b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.08 + 53.0386 C4H5+ 1 53.0386 -0.41 + 55.0178 C3H3O+ 1 55.0178 -0.77 + 55.0542 C4H7+ 1 55.0542 0.32 + 65.0386 C5H5+ 1 65.0386 -0.31 + 67.0543 C5H7+ 1 67.0542 1.8 + 77.0386 C6H5+ 1 77.0386 0.14 + 79.0543 C6H7+ 1 79.0542 1.45 + 91.0543 C7H7+ 1 91.0542 0.59 + 92.0494 C6H6N+ 1 92.0495 -1.12 + 93.0574 C6H7N+ 1 93.0573 0.85 + 94.0651 C6H8N+ 1 94.0651 0.11 + 95.0492 C6H7O+ 1 95.0491 0.49 + 105.0446 C6H5N2+ 1 105.0447 -1.27 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0229 4863978 420 + 53.0386 1496449.9 129 + 55.0178 1605534.8 138 + 55.0542 5276170.5 456 + 65.0386 3100141.5 268 + 67.0543 814929.8 70 + 77.0386 11545057 999 + 79.0543 450134.5 38 + 91.0543 959392.9 83 + 92.0494 1433507.5 124 + 93.0574 736028.8 63 + 94.0651 2539179 219 + 95.0492 6875562.5 594 + 105.0446 3709133.2 320 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070109.txt b/Eawag/MSBNK-Eawag-EQ01070109.txt new file mode 100644 index 0000000000..bb299e1491 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070109.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01070109 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.916 min +MS$FOCUSED_ION: BASE_PEAK 265.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-9000000000-6fba4f2c8611945bfdbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.2 + 51.0229 C4H3+ 1 51.0229 -0.45 + 53.0385 C4H5+ 1 53.0386 -1.99 + 55.0179 C3H3O+ 1 55.0178 0.55 + 55.0541 C4H7+ 1 55.0542 -1.41 + 65.0385 C5H5+ 1 65.0386 -1.48 + 77.0385 C6H5+ 1 77.0386 -0.56 + 91.0542 C7H7+ 1 91.0542 -0.5 + 93.0575 C6H7N+ 1 93.0573 2.25 + 94.0652 C6H8N+ 1 94.0651 0.44 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 105.0447 C6H5N2+ 1 105.0447 -0.33 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.015 1142551.6 169 + 51.0229 6742034.5 999 + 53.0385 1012696 150 + 55.0179 786131.9 116 + 55.0541 1304588.9 193 + 65.0385 2268824.8 336 + 77.0385 5570113.5 825 + 91.0542 408420.2 60 + 93.0575 456266.7 67 + 94.0652 482576.3 71 + 95.0491 4258006.5 630 + 105.0447 1799809 266 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070151.txt b/Eawag/MSBNK-Eawag-EQ01070151.txt new file mode 100644 index 0000000000..af05762b9c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070151.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01070151 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.905 min +MS$FOCUSED_ION: BASE_PEAK 263.1397 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-34772bac38227b521130 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0814 C7H11O- 1 111.0815 -1.15 + 263.1398 C14H19N2O3- 1 263.1401 -1.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 111.0814 2560265.5 28 + 263.1398 90834232 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070152.txt b/Eawag/MSBNK-Eawag-EQ01070152.txt new file mode 100644 index 0000000000..a5e72909f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070152.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01070152 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.905 min +MS$FOCUSED_ION: BASE_PEAK 263.1397 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1690000000-499a56f412681583381a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0298 C2H4NO- 1 58.0298 -0.21 + 71.0136 C3H3O2- 1 71.0139 -3.28 + 92.0504 C6H6N- 1 92.0506 -1.83 + 96.0453 C5H6NO- 1 96.0455 -2.14 + 107.0612 C6H7N2- 1 107.0615 -2.29 + 111.0814 C7H11O- 1 111.0815 -1.56 + 126.0923 C7H12NO- 1 126.0924 -1.32 + 202.1237 C13H16NO- 1 202.1237 -0.23 + 219.1506 C13H19N2O- 1 219.1503 1.4 + 263.1398 C14H19N2O3- 1 263.1401 -1.22 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 58.0298 294724.6 10 + 71.0136 298744.1 11 + 92.0504 2289483 84 + 96.0453 890869.6 32 + 107.0612 825399.5 30 + 111.0814 14181629 524 + 126.0923 4278194 158 + 202.1237 710557.5 26 + 219.1506 767816.6 28 + 263.1398 27027376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070153.txt b/Eawag/MSBNK-Eawag-EQ01070153.txt new file mode 100644 index 0000000000..7126dfbb28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070153.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01070153 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.905 min +MS$FOCUSED_ION: BASE_PEAK 263.1397 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01ox-9610000000-e67169c746733b654b7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0347 C3H5O- 1 57.0346 2.14 + 57.9935 CNO2- 1 57.9935 0.27 + 58.03 C2H4NO- 1 58.0298 2.29 + 71.0137 C3H3O2- 1 71.0139 -2.53 + 83.05 C5H7O- 1 83.0502 -2.37 + 92.0504 C6H6N- 1 92.0506 -1.83 + 96.0453 C5H6NO- 1 96.0455 -1.51 + 97.0657 C6H9O- 1 97.0659 -2.21 + 107.0613 C6H7N2- 1 107.0615 -1.79 + 109.0657 C7H9O- 1 109.0659 -1.35 + 111.0813 C7H11O- 1 111.0815 -1.9 + 124.077 C7H10NO- 1 124.0768 1.87 + 126.0922 C7H12NO- 1 126.0924 -1.68 + 133.0405 C7H5N2O- 1 133.0407 -1.69 + 219.1507 C13H19N2O- 1 219.1503 1.82 + 263.1392 C14H19N2O3- 1 263.1401 -3.54 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 57.0347 267165.7 32 + 57.9935 421545.4 50 + 58.03 464883.9 56 + 71.0137 562602.6 67 + 83.05 657294.2 79 + 92.0504 8289506.5 999 + 96.0453 928167.9 111 + 97.0657 123200.1 14 + 107.0613 737299.6 88 + 109.0657 260382.8 31 + 111.0813 5356849 645 + 124.077 215101.7 25 + 126.0922 1373962.5 165 + 133.0405 270750.6 32 + 219.1507 387445.1 46 + 263.1392 996690.4 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070154.txt b/Eawag/MSBNK-Eawag-EQ01070154.txt new file mode 100644 index 0000000000..4b6c4e82ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070154.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01070154 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.905 min +MS$FOCUSED_ION: BASE_PEAK 263.1397 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9100000000-13e2c89f592ef1c97e93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0346 C3H5O- 1 57.0346 0.2 + 57.9935 CNO2- 1 57.9935 0.54 + 58.0298 C2H4NO- 1 58.0298 -0.4 + 71.0137 C3H3O2- 1 71.0139 -1.99 + 83.0502 C5H7O- 1 83.0502 -0.44 + 92.0504 C6H6N- 1 92.0506 -1.41 + 111.0812 C7H11O- 1 111.0815 -2.66 + 126.0926 C7H12NO- 1 126.0924 1.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0346 245681.7 19 + 57.9935 452980.1 35 + 58.0298 234219 18 + 71.0137 601788.9 47 + 83.0502 481682.9 38 + 92.0504 12615077 999 + 111.0812 1406541.5 111 + 126.0926 278361.7 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070155.txt b/Eawag/MSBNK-Eawag-EQ01070155.txt new file mode 100644 index 0000000000..33da7b4b90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070155.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01070155 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.905 min +MS$FOCUSED_ION: BASE_PEAK 263.1397 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-7fd316e091542705b0d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0345 C3H5O- 1 57.0346 -1.27 + 57.9933 CNO2- 1 57.9935 -2.16 + 71.0137 C3H3O2- 1 71.0139 -2.1 + 83.05 C5H7O- 1 83.0502 -2.56 + 92.0505 C6H6N- 1 92.0506 -1.16 + 96.0455 C5H6NO- 1 96.0455 -0.31 + 111.0815 C7H11O- 1 111.0815 -0.6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0345 216220.2 12 + 57.9933 571488.3 33 + 71.0137 758250.3 44 + 83.05 446370.7 26 + 92.0505 17105324 999 + 96.0455 331224.2 19 + 111.0815 648203.8 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01070156.txt b/Eawag/MSBNK-Eawag-EQ01070156.txt new file mode 100644 index 0000000000..bf5fffcf79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01070156.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01070156 +RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10701 +CH$NAME: Suberoylanilide hydroxamic acid +CH$NAME: Vorinostat +CH$NAME: N`-hydroxy-N-phenyloctanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H20N2O3 +CH$EXACT_MASS: 264.1473925 +CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO +CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) +CH$LINK: CAS 149647-78-9 +CH$LINK: CHEBI 45716 +CH$LINK: KEGG D06320 +CH$LINK: PUBCHEM CID:5311 +CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5120 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.905 min +MS$FOCUSED_ION: BASE_PEAK 263.1397 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-15eaa050a7ccb2970296 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9934 CNO2- 1 57.9935 -1.17 + 71.0138 C3H3O2- 1 71.0139 -1.24 + 92.0504 C6H6N- 1 92.0506 -1.58 + 132.0453 C8H6NO- 1 132.0455 -1.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9934 391097.4 23 + 71.0138 607330.2 36 + 92.0504 16466602 999 + 132.0453 482552 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072101.txt b/Eawag/MSBNK-Eawag-EQ01072101.txt new file mode 100644 index 0000000000..744693bbb1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072101.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01072101 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.583 min +MS$FOCUSED_ION: BASE_PEAK 315.0977 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0069000000-ca2ae03653cb969269b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 195.0915 C13H11N2+ 1 195.0917 -0.8 + 211.0866 C13H11N2O+ 1 211.0866 0.19 + 239.0815 C14H11N2O2+ 1 239.0815 0.14 + 241.0971 C14H13N2O2+ 1 241.0972 -0.22 + 246.0761 C13H12NO4+ 1 246.0761 -0.1 + 253.0975 C15H13N2O2+ 1 253.0972 1.24 + 254.1052 C15H14N2O2+ 1 254.105 0.67 + 255.0765 C14H11N2O3+ 1 255.0764 0.44 + 271.1077 C15H15N2O3+ 1 271.1077 0.07 + 315.0977 C16H15N2O5+ 1 315.0975 0.36 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 195.0915 1990700.4 37 + 211.0866 1826268.5 34 + 239.0815 5458971 104 + 241.0971 3440925.8 65 + 246.0761 4979326.5 94 + 253.0975 2026924.5 38 + 254.1052 5212655.5 99 + 255.0765 1706453.2 32 + 271.1077 13029615 248 + 315.0977 52366964 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072102.txt b/Eawag/MSBNK-Eawag-EQ01072102.txt new file mode 100644 index 0000000000..0316b4d24b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072102.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01072102 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.583 min +MS$FOCUSED_ION: BASE_PEAK 315.0977 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0290000000-8796d17de8da971dc6c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0234 C6H4NO2+ 1 122.0237 -1.82 + 142.0652 C10H8N+ 1 142.0651 0.8 + 154.0651 C11H8N+ 1 154.0651 -0.43 + 168.0809 C12H10N+ 1 168.0808 0.55 + 170.0602 C11H8NO+ 1 170.06 1 + 178.0654 C13H8N+ 1 178.0651 1.37 + 182.084 C12H10N2+ 1 182.0838 0.64 + 183.0914 C12H11N2+ 1 183.0917 -1.75 + 195.0916 C13H11N2+ 1 195.0917 -0.33 + 196.099 C13H12N2+ 1 196.0995 -2.39 + 197.1071 C13H13N2+ 1 197.1073 -1.1 + 209.0707 C13H9N2O+ 1 209.0709 -1.12 + 211.0865 C13H11N2O+ 1 211.0866 -0.6 + 212.0943 C13H12N2O+ 1 212.0944 -0.49 + 214.0499 C12H8NO3+ 1 214.0499 -0.06 + 218.081 C12H12NO3+ 1 218.0812 -0.89 + 221.0709 C14H9N2O+ 1 221.0709 -0.36 + 222.0542 C14H8NO2+ 1 222.055 -3.19 + 222.079 C14H10N2O+ 1 222.0788 1.05 + 227.0822 C13H11N2O2+ 1 227.0815 3.06 + 228.0896 C13H12N2O2+ 1 228.0893 1.35 + 232.0607 C12H10NO4+ 1 232.0604 1.2 + 239.0816 C14H11N2O2+ 1 239.0815 0.59 + 241.097 C14H13N2O2+ 1 241.0972 -0.67 + 246.0762 C13H12NO4+ 1 246.0761 0.46 + 253.0972 C15H13N2O2+ 1 253.0972 0.22 + 254.1052 C15H14N2O2+ 1 254.105 0.67 + 255.0765 C14H11N2O3+ 1 255.0764 0.2 + 256.0845 C14H12N2O3+ 1 256.0842 0.9 + 271.1078 C15H15N2O3+ 1 271.1077 0.41 + 284.0924 C16H14NO4+ 1 284.0917 2.29 + 315.0981 C16H15N2O5+ 1 315.0975 1.62 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 122.0234 1299762.4 55 + 142.0652 434043.8 18 + 154.0651 1402051.6 60 + 168.0809 1531821 65 + 170.0602 686545.8 29 + 178.0654 704145 30 + 182.084 1252461.5 53 + 183.0914 1684456.8 72 + 195.0916 7121351.5 306 + 196.099 1321491.9 56 + 197.1071 1583522.2 68 + 209.0707 2542779.2 109 + 211.0865 7248668 311 + 212.0943 3485479.2 149 + 214.0499 2593433.8 111 + 218.081 335690.7 14 + 221.0709 394363.5 16 + 222.0542 591508.9 25 + 222.079 1429413.4 61 + 227.0822 412415.1 17 + 228.0896 361663.9 15 + 232.0607 492919.7 21 + 239.0816 9614629 413 + 241.097 4298030 184 + 246.0762 1918615.2 82 + 253.0972 7263841 312 + 254.1052 23248838 999 + 255.0765 1293314.1 55 + 256.0845 809634.9 34 + 271.1078 3340232.8 143 + 284.0924 450178 19 + 315.0981 1601031.1 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072103.txt b/Eawag/MSBNK-Eawag-EQ01072103.txt new file mode 100644 index 0000000000..58a2b22398 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072103.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01072103 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.287 min +MS$FOCUSED_ION: BASE_PEAK 347.1235 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0490000000-b61b36359a1f4dd15685 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0236 C6H4NO2+ 1 122.0237 -0.06 + 142.0651 C10H8N+ 1 142.0651 0.06 + 154.0649 C11H8N+ 1 154.0651 -1.78 + 168.0809 C12H10N+ 1 168.0808 0.61 + 170.0602 C11H8NO+ 1 170.06 1.22 + 178.0654 C13H8N+ 1 178.0651 1.69 + 182.0833 C12H10N2+ 1 182.0838 -2.82 + 183.0917 C12H11N2+ 1 183.0917 -0.04 + 193.0765 C13H9N2+ 1 193.076 2.66 + 194.0835 C13H10N2+ 1 194.0838 -1.6 + 195.0915 C13H11N2+ 1 195.0917 -0.8 + 196.0993 C13H12N2+ 1 196.0995 -1.17 + 202.0777 C16H10+ 1 202.0777 -0.16 + 209.0706 C13H9N2O+ 1 209.0709 -1.85 + 210.0922 C14H12NO+ 1 210.0913 4.33 + 211.0625 C13H9NO2+ 1 211.0628 -1.5 + 211.0859 C13H11N2O+ 1 211.0866 -3.19 + 212.0945 C13H12N2O+ 1 212.0944 0.43 + 214.0497 C12H8NO3+ 1 214.0499 -0.91 + 221.0712 C14H9N2O+ 1 221.0709 0.96 + 222.0545 C14H8NO2+ 1 222.055 -1.83 + 222.0783 C14H10N2O+ 1 222.0788 -2.13 + 223.0864 C14H11N2O+ 1 223.0866 -0.88 + 228.0897 C13H12N2O2+ 1 228.0893 1.7 + 232.0605 C12H10NO4+ 1 232.0604 0.13 + 239.0815 C14H11N2O2+ 1 239.0815 -0.17 + 253.0973 C15H13N2O2+ 1 253.0972 0.58 + 254.1052 C15H14N2O2+ 1 254.105 0.89 + 268.0978 C16H14NO3+ 1 268.0968 3.63 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 122.0236 1622990 108 + 142.0651 1023343.6 68 + 154.0649 1452865.4 97 + 168.0809 1704908.6 114 + 170.0602 1778537.2 119 + 178.0654 656683.1 44 + 182.0833 1448788.5 97 + 183.0917 2261155.5 151 + 193.0765 598804.8 40 + 194.0835 4243352.5 284 + 195.0915 6676782.5 448 + 196.0993 2621150.2 175 + 202.0777 4575789.5 307 + 209.0706 1604598.8 107 + 210.0922 330988.4 22 + 211.0625 796147.3 53 + 211.0859 3788118.2 254 + 212.0945 1307574.5 87 + 214.0497 1663896.6 111 + 221.0712 546586.9 36 + 222.0545 246722.7 16 + 222.0783 1596092.2 107 + 223.0864 4337352 291 + 228.0897 583802.7 39 + 232.0605 699635 46 + 239.0815 4444016 298 + 253.0973 6274844 421 + 254.1052 14882039 999 + 268.0978 451334.7 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072104.txt b/Eawag/MSBNK-Eawag-EQ01072104.txt new file mode 100644 index 0000000000..43c90000c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072104.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01072104 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.287 min +MS$FOCUSED_ION: BASE_PEAK 347.1235 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udm-0980000000-f51117832712edeb405f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0539 C9H7+ 1 115.0542 -2.53 + 122.0236 C6H4NO2+ 1 122.0237 -0.12 + 140.0496 C10H6N+ 1 140.0495 0.93 + 142.0651 C10H8N+ 1 142.0651 -0.16 + 155.06 C10H7N2+ 1 155.0604 -2.43 + 156.0807 C11H10N+ 1 156.0808 -0.37 + 166.0654 C12H8N+ 1 166.0651 1.7 + 168.0653 C8H10NO3+ 1 168.0655 -1.13 + 169.0762 C11H9N2+ 1 169.076 1.27 + 170.0602 C11H8NO+ 1 170.06 0.77 + 181.0759 C12H9N2+ 1 181.076 -0.48 + 182.0832 C12H10N2+ 1 182.0838 -3.4 + 183.0914 C12H11N2+ 1 183.0917 -1.29 + 193.0761 C13H9N2+ 1 193.076 0.6 + 194.0837 C13H10N2+ 1 194.0838 -0.65 + 195.0916 C13H11N2+ 1 195.0917 -0.56 + 196.0993 C13H12N2+ 1 196.0995 -1.02 + 202.0779 C16H10+ 1 202.0777 0.9 + 211.0861 C13H11N2O+ 1 211.0866 -2.25 + 213.066 C12H9N2O2+ 1 213.0659 0.55 + 214.0504 C12H8NO3+ 1 214.0499 2.44 + 221.071 C14H9N2O+ 1 221.0709 0.2 + 222.0791 C14H10N2O+ 1 222.0788 1.65 + 223.0865 C14H11N2O+ 1 223.0866 -0.54 + 226.0872 C14H12NO2+ 1 226.0863 3.98 + 239.0816 C14H11N2O2+ 1 239.0815 0.47 + 253.0971 C15H13N2O2+ 1 253.0972 -0.09 + 254.1058 C15H14N2O2+ 1 254.105 3.17 + 270.0752 C15H12NO4+ 1 270.0761 -3.23 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 115.0539 1056290.9 130 + 122.0236 718392.8 88 + 140.0496 364821.8 45 + 142.0651 1196576.9 148 + 155.06 314226.8 38 + 156.0807 403454.4 49 + 166.0654 552827.8 68 + 168.0653 212612.7 26 + 169.0762 514182.5 63 + 170.0602 1802611.8 223 + 181.0759 1359658.5 168 + 182.0832 1364437.4 168 + 183.0914 1761476.4 218 + 193.0761 2616477.5 323 + 194.0837 8071528 999 + 195.0916 7999757.5 990 + 196.0993 2827638 349 + 202.0779 4710047 582 + 211.0861 2042662 252 + 213.066 528023.9 65 + 214.0504 625315 77 + 221.071 1142856.6 141 + 222.0791 653906.1 80 + 223.0865 5877119.5 727 + 226.0872 2243187.2 277 + 239.0816 3751151.5 464 + 253.0971 5055210 625 + 254.1058 4377832.5 541 + 270.0752 973237 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072105.txt b/Eawag/MSBNK-Eawag-EQ01072105.txt new file mode 100644 index 0000000000..88c76ea44e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072105.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01072105 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.287 min +MS$FOCUSED_ION: BASE_PEAK 347.1235 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6y-0930000000-334eb3cb49830a35ff9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0542 C9H7+ 1 115.0542 -0.08 + 116.0499 C8H6N+ 1 116.0495 3.89 + 122.0236 C6H4NO2+ 1 122.0237 -0.75 + 128.0499 C9H6N+ 1 128.0495 2.98 + 128.0623 C10H8+ 1 128.0621 2 + 129.0701 C10H9+ 1 129.0699 1.51 + 130.0652 C9H8N+ 1 130.0651 0.81 + 140.0492 C10H6N+ 1 140.0495 -1.69 + 141.0575 C10H7N+ 1 141.0573 1.14 + 141.0705 C11H9+ 1 141.0699 4.69 + 142.0655 C10H8N+ 1 142.0651 2.85 + 144.0442 C9H6NO+ 1 144.0444 -1.46 + 152.0498 C11H6N+ 1 152.0495 1.89 + 154.0651 C11H8N+ 1 154.0651 -0.2 + 155.0603 C10H7N2+ 1 155.0604 -0.36 + 166.0651 C12H8N+ 1 166.0651 -0.23 + 167.0734 C12H9N+ 1 167.073 2.8 + 170.0598 C11H8NO+ 1 170.06 -1.29 + 179.0603 C12H7N2+ 1 179.0604 -0.25 + 181.0758 C12H9N2+ 1 181.076 -1.24 + 182.0835 C12H10N2+ 1 182.0838 -1.89 + 183.0916 C12H11N2+ 1 183.0917 -0.37 + 192.0678 C13H8N2+ 1 192.0682 -1.87 + 193.0761 C13H9N2+ 1 193.076 0.36 + 194.0838 C13H10N2+ 1 194.0838 -0.49 + 195.0553 C12H7N2O+ 1 195.0553 0.19 + 195.0917 C13H11N2+ 1 195.0917 -0.01 + 197.0712 C12H9N2O+ 1 197.0709 1.44 + 202.0776 C16H10+ 1 202.0777 -0.38 + 210.0916 C14H12NO+ 1 210.0913 1.2 + 211.0867 C13H11N2O+ 1 211.0866 0.35 + 213.0654 C12H9N2O2+ 1 213.0659 -2.31 + 221.0708 C14H9N2O+ 1 221.0709 -0.63 + 223.0866 C14H11N2O+ 1 223.0866 -0.13 + 224.0706 C14H10NO2+ 1 224.0706 -0.02 + 226.0864 C14H12NO2+ 1 226.0863 0.74 + 239.0815 C14H11N2O2+ 1 239.0815 -0.17 + 253.0974 C15H13N2O2+ 1 253.0972 0.82 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 115.0542 2587577 248 + 116.0499 260368.4 24 + 122.0236 312091.9 29 + 128.0499 375447.7 36 + 128.0623 415402.5 39 + 129.0701 517571.1 49 + 130.0652 458647.7 44 + 140.0492 859543 82 + 141.0575 351089.8 33 + 141.0705 437466 41 + 142.0655 1212273.4 116 + 144.0442 369162.2 35 + 152.0498 509796.7 48 + 154.0651 1494189.6 143 + 155.0603 627338.1 60 + 166.0651 1460476.8 140 + 167.0734 3054721.8 293 + 170.0598 1305242.5 125 + 179.0603 1983574.2 190 + 181.0758 1786595.2 171 + 182.0835 1054689.4 101 + 183.0916 1338737.8 128 + 192.0678 539316.4 51 + 193.0761 6699840.5 643 + 194.0838 5380111 516 + 195.0553 527942.6 50 + 195.0917 10408798 999 + 197.0712 329129.7 31 + 202.0776 4895719 469 + 210.0916 638959.6 61 + 211.0867 1136343.4 109 + 213.0654 303534.6 29 + 221.0708 1703811 163 + 223.0866 4951539 475 + 224.0706 245776 23 + 226.0864 1874188.1 179 + 239.0815 2196523 210 + 253.0974 2514803.2 241 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072106.txt b/Eawag/MSBNK-Eawag-EQ01072106.txt new file mode 100644 index 0000000000..ab3ad278dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072106.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01072106 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.287 min +MS$FOCUSED_ION: BASE_PEAK 347.1235 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gbd-0910000000-f646052a79f21c3b004a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0387 C7H5+ 1 89.0386 1.66 + 115.0541 C9H7+ 1 115.0542 -1.14 + 128.0623 C10H8+ 1 128.0621 2.12 + 129.0701 C10H9+ 1 129.0699 2.1 + 139.0545 C11H7+ 1 139.0542 2.23 + 140.0497 C10H6N+ 1 140.0495 1.47 + 141.057 C10H7N+ 1 141.0573 -2 + 141.0702 C11H9+ 1 141.0699 2.09 + 142.065 C10H8N+ 1 142.0651 -0.8 + 144.0445 C9H6NO+ 1 144.0444 0.66 + 145.0651 C10H9O+ 1 145.0648 2 + 152.0497 C11H6N+ 1 152.0495 1.59 + 153.0572 C11H7N+ 1 153.0573 -0.9 + 154.0649 C11H8N+ 1 154.0651 -1.48 + 155.0602 C10H7N2+ 1 155.0604 -1.35 + 166.0651 C12H8N+ 1 166.0651 -0.13 + 167.0731 C12H9N+ 1 167.073 1.06 + 170.0599 C11H8NO+ 1 170.06 -1.11 + 179.0599 C12H7N2+ 1 179.0604 -2.73 + 180.0679 C12H8N2+ 1 180.0682 -1.43 + 181.0754 C12H9N2+ 1 181.076 -3.69 + 192.068 C13H8N2+ 1 192.0682 -0.83 + 193.0759 C13H9N2+ 1 193.076 -0.66 + 194.0837 C13H10N2+ 1 194.0838 -0.65 + 195.0915 C13H11N2+ 1 195.0917 -0.64 + 196.0994 C13H12N2+ 1 196.0995 -0.63 + 202.0776 C16H10+ 1 202.0777 -0.69 + 211.0867 C13H11N2O+ 1 211.0866 0.72 + 223.0868 C14H11N2O+ 1 223.0866 0.83 + 226.086 C14H12NO2+ 1 226.0863 -1.22 + 253.0971 C15H13N2O2+ 1 253.0972 -0.21 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 89.0387 330206 43 + 115.0541 3340495.5 438 + 128.0623 1022403 134 + 129.0701 590212.1 77 + 139.0545 641940.8 84 + 140.0497 1250868.8 164 + 141.057 484098.4 63 + 141.0702 716933 94 + 142.065 752329.5 98 + 144.0445 475006.2 62 + 145.0651 394292.1 51 + 152.0497 648827.3 85 + 153.0572 795639.6 104 + 154.0649 2006448.5 263 + 155.0602 790758.3 103 + 166.0651 2226377.8 292 + 167.0731 4294252 563 + 170.0599 902638 118 + 179.0599 2114849.5 277 + 180.0679 535778 70 + 181.0754 1298260 170 + 192.068 1237160.2 162 + 193.0759 6707014 880 + 194.0837 2394832.2 314 + 195.0915 7609207 999 + 196.0994 375033.4 49 + 202.0776 4912418.5 644 + 211.0867 450381 59 + 223.0868 2170669.8 284 + 226.086 1016516.2 133 + 253.0971 594630.2 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072107.txt b/Eawag/MSBNK-Eawag-EQ01072107.txt new file mode 100644 index 0000000000..0e1a8c3276 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072107.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ01072107 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.287 min +MS$FOCUSED_ION: BASE_PEAK 347.1235 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-0910000000-8e852143dd58bfee85ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.39 + 75.0231 C6H3+ 1 75.0229 2.26 + 89.0386 C7H5+ 1 89.0386 0.72 + 95.0493 C6H7O+ 1 95.0491 1.36 + 103.0544 C8H7+ 1 103.0542 1.81 + 113.0387 C9H5+ 1 113.0386 1.48 + 115.0542 C9H7+ 1 115.0542 -0.48 + 116.0497 C8H6N+ 1 116.0495 2.31 + 117.0571 C8H7N+ 1 117.0573 -1.89 + 128.0497 C9H6N+ 1 128.0495 1.67 + 128.0622 C10H8+ 1 128.0621 1.4 + 129.0451 C8H5N2+ 1 129.0447 2.97 + 129.0696 C10H9+ 1 129.0699 -1.92 + 139.0541 C11H7+ 1 139.0542 -0.62 + 140.0496 C10H6N+ 1 140.0495 0.93 + 140.0624 C11H8+ 1 140.0621 2.43 + 141.0569 C10H7N+ 1 141.0573 -2.65 + 141.0702 C11H9+ 1 141.0699 2.09 + 142.0655 C10H8N+ 1 142.0651 2.96 + 145.0648 C10H9O+ 1 145.0648 0.32 + 146.0602 C9H8NO+ 1 146.06 0.86 + 152.0492 C11H6N+ 1 152.0495 -2.02 + 153.057 C11H7N+ 1 153.0573 -2.2 + 154.0649 C11H8N+ 1 154.0651 -1.48 + 155.0602 C10H7N2+ 1 155.0604 -0.86 + 166.0653 C12H8N+ 1 166.0651 1.06 + 167.0732 C12H9N+ 1 167.073 1.25 + 169.064 C12H9O+ 1 169.0648 -4.85 + 170.06 C11H8NO+ 1 170.06 -0.13 + 179.0598 C12H7N2+ 1 179.0604 -2.98 + 192.0684 C13H8N2+ 1 192.0682 0.99 + 193.076 C13H9N2+ 1 193.076 -0.11 + 194.0843 C13H10N2+ 1 194.0838 2.57 + 195.0913 C13H11N2+ 1 195.0917 -2.13 + 202.0777 C16H10+ 1 202.0777 -0.01 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 51.0229 332575 66 + 75.0231 284474 56 + 89.0386 713077.5 142 + 95.0493 493387.1 98 + 103.0544 260485.1 52 + 113.0387 293282.7 58 + 115.0542 4384323.5 877 + 116.0497 528640.8 105 + 117.0571 363450.3 72 + 128.0497 830891.6 166 + 128.0622 1695943.4 339 + 129.0451 369838.9 74 + 129.0696 246687 49 + 139.0541 1746866.4 349 + 140.0496 2404042 481 + 140.0624 381810.1 76 + 141.0569 513626.2 102 + 141.0702 756623.6 151 + 142.0655 521696.5 104 + 145.0648 709038.9 141 + 146.0602 359993.5 72 + 152.0492 634842 127 + 153.057 794114.5 158 + 154.0649 2027609.2 405 + 155.0602 1077866.8 215 + 166.0653 3088370.5 618 + 167.0732 4989839.5 999 + 169.064 350985.1 70 + 170.06 1030178.9 206 + 179.0598 1912134.4 382 + 192.0684 1850882.9 370 + 193.076 1941018.2 388 + 194.0843 570178.1 114 + 195.0913 1432843.5 286 + 202.0777 4328209 866 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072151.txt b/Eawag/MSBNK-Eawag-EQ01072151.txt new file mode 100644 index 0000000000..19bf9598e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072151.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01072151 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.572 min +MS$FOCUSED_ION: BASE_PEAK 345.1089 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1092 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1930000000-9a72627ef9d383428499 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0267 C6H4O- 1 92.0268 -1.18 + 122.0246 C6H4NO2- 1 122.0248 -1.2 + 222.077 C11H12NO4- 1 222.0772 -0.92 + 266.0816 C16H12NO3- 1 266.0823 -2.44 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 92.0267 7628876.5 186 + 122.0246 40967736 999 + 222.077 14746303 359 + 266.0816 752933.4 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072152.txt b/Eawag/MSBNK-Eawag-EQ01072152.txt new file mode 100644 index 0000000000..e33b351924 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072152.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01072152 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.572 min +MS$FOCUSED_ION: BASE_PEAK 345.1089 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1092 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-9730000000-bf13adc9a2e8b1355da6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0267 C6H4O- 1 92.0268 -1.02 + 122.0246 C6H4NO2- 1 122.0248 -1.2 + 222.077 C11H12NO4- 1 222.0772 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 92.0267 17127978 999 + 122.0246 13811992 805 + 222.077 7025519.5 409 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072153.txt b/Eawag/MSBNK-Eawag-EQ01072153.txt new file mode 100644 index 0000000000..b17d0f38ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072153.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01072153 +RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10721 +CH$NAME: Nifedipine +CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H18N2O6 +CH$EXACT_MASS: 346.1164863 +CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 +CH$LINK: CAS 21829-25-4 +CH$LINK: CHEBI 7565 +CH$LINK: KEGG C07266 +CH$LINK: PUBCHEM CID:4485 +CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4330 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.572 min +MS$FOCUSED_ION: BASE_PEAK 345.1089 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1092 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9110000000-dea4d0da170faab008cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0267 C6H4O- 1 92.0268 -0.85 + 95.0141 C5H3O2- 1 95.0139 2.56 + 122.0247 C6H4NO2- 1 122.0248 -0.32 + 164.0716 C9H10NO2- 1 164.0717 -0.64 + 222.0774 C11H12NO4- 1 222.0772 0.93 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 92.0267 13612830 999 + 95.0141 181950.4 13 + 122.0247 1809970.4 132 + 164.0716 508829.6 37 + 222.0774 2025223.4 148 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072201.txt b/Eawag/MSBNK-Eawag-EQ01072201.txt new file mode 100644 index 0000000000..4b2cc00023 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01072201 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0000190000-17d9e7bbf427d10cc9df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.69 + 278.0734 C18H13ClN+ 3 278.0731 1.14 + 422.1674 C23H31ClO3S+ 3 422.1677 -0.67 + 440.1775 C29H27ClNO+ 2 440.1776 -0.15 + 568.2075 C35H35ClNO2S+ 1 568.2072 0.68 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 202.0776 3729875.2 59 + 278.0734 691367 11 + 422.1674 6429378.5 103 + 440.1775 3796034.2 60 + 568.2075 62214484 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072202.txt b/Eawag/MSBNK-Eawag-EQ01072202.txt new file mode 100644 index 0000000000..73c1e50d8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072202.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01072202 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0150900000-8828dfc42f6d627cf38a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0697 C9H9+ 1 117.0699 -1.19 + 131.0854 C10H11+ 1 131.0855 -0.74 + 143.0854 C11H11+ 1 143.0855 -1.02 + 157.101 C12H13+ 1 157.1012 -1.34 + 202.0776 C16H10+ 1 202.0777 -0.31 + 278.073 C18H13ClN+ 3 278.0731 -0.28 + 280.089 C18H15ClN+ 3 280.0888 0.95 + 292.0888 C19H15ClN+ 3 292.0888 0.25 + 306.1041 C23H14O+ 3 306.1039 0.66 + 318.1053 C21H17ClN+ 3 318.1044 2.75 + 422.1673 C29H25ClN+ 3 422.167 0.68 + 440.178 C29H27ClNO+ 2 440.1776 0.89 + 524.2163 C34H35ClNS+ 2 524.2173 -1.87 + 568.2074 C35H35ClNO2S+ 1 568.2072 0.36 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 117.0697 505881.2 10 + 131.0854 3686496 75 + 143.0854 1818952.9 37 + 157.101 3162515.8 64 + 202.0776 3437706.2 70 + 278.073 23597016 480 + 280.089 1353089.9 27 + 292.0888 7609637.5 154 + 306.1041 721977.4 14 + 318.1053 1036773.9 21 + 422.1673 49057476 999 + 440.178 10020077 204 + 524.2163 1437080.1 29 + 568.2074 1982474.8 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072203.txt b/Eawag/MSBNK-Eawag-EQ01072203.txt new file mode 100644 index 0000000000..60aebd8608 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072203.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ01072203 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0490200000-475269a9b3ecbe52213b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.42 + 105.0697 C8H9+ 1 105.0699 -1.72 + 115.0541 C9H7+ 1 115.0542 -0.68 + 117.0698 C9H9+ 1 117.0699 -1.06 + 129.0699 C10H9+ 1 129.0699 0.09 + 131.0855 C10H11+ 1 131.0855 -0.39 + 133.1011 C10H13+ 1 133.1012 -0.5 + 143.0855 C11H11+ 1 143.0855 -0.49 + 157.1011 C12H13+ 1 157.1012 -0.46 + 164.0262 C9H7ClN+ 3 164.0262 0.44 + 202.0777 C16H10+ 1 202.0777 -0.01 + 203.0836 C10H16ClO2+ 1 203.0833 1.48 + 243.1045 C18H13N+ 3 243.1043 1.12 + 262.0422 C17H9ClN+ 3 262.0418 1.33 + 276.0576 C18H11ClN+ 3 276.0575 0.35 + 277.0651 C18H12ClN+ 3 277.0653 -0.79 + 278.0731 C18H13ClN+ 3 278.0731 0.16 + 279.0807 C18H14ClN+ 3 279.0809 -0.98 + 280.089 C18H15ClN+ 3 280.0888 1.06 + 292.0887 C19H15ClN+ 3 292.0888 -0.27 + 305.0973 C14H22ClO3S+ 3 305.0973 0.03 + 306.1038 C23H14O+ 3 306.1039 -0.24 + 318.1042 C21H17ClN+ 3 318.1044 -0.61 + 380.1201 C26H19ClN+ 3 380.1201 0.05 + 382.135 C20H27ClO3S+ 3 382.1364 -3.56 + 422.1674 C23H31ClO3S+ 3 422.1677 -0.6 + 440.1789 C29H27ClNO+ 4 440.1776 3.1 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 91.0542 2213363.2 74 + 105.0697 1525097.2 51 + 115.0541 558410.4 18 + 117.0698 1400226 47 + 129.0699 2107869.2 71 + 131.0855 13355580 450 + 133.1011 1092276.5 36 + 143.0855 2316323.8 78 + 157.1011 4610319.5 155 + 164.0262 475551.3 16 + 202.0777 3332301 112 + 203.0836 1066119.1 35 + 243.1045 1190160.5 40 + 262.0422 372313.8 12 + 276.0576 9130618 307 + 277.0651 3030226.8 102 + 278.0731 29637666 999 + 279.0807 1423629.4 47 + 280.089 1085869.5 36 + 292.0887 7226004.5 243 + 305.0973 921283.4 31 + 306.1038 588302.5 19 + 318.1042 893744.2 30 + 380.1201 2106151.2 70 + 382.135 1008329.5 33 + 422.1674 12851221 433 + 440.1789 1820467.9 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072204.txt b/Eawag/MSBNK-Eawag-EQ01072204.txt new file mode 100644 index 0000000000..2f30ca27c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072204.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ01072204 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1490000000-cfc77a173412441b6cd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.75 + 105.0698 C8H9+ 1 105.0699 -0.99 + 115.0542 C9H7+ 1 115.0542 -0.08 + 116.0621 C9H8+ 1 116.0621 0.38 + 117.0697 C9H9+ 1 117.0699 -1.19 + 128.0619 C10H8+ 1 128.0621 -0.86 + 129.0698 C10H9+ 1 129.0699 -0.98 + 131.0854 C10H11+ 1 131.0855 -0.85 + 142.0776 C11H10+ 1 142.0777 -1.04 + 143.0853 C11H11+ 1 143.0855 -1.56 + 157.1011 C12H13+ 1 157.1012 -0.17 + 164.0264 C9H7ClN+ 3 164.0262 1.28 + 177.0339 C10H8ClN+ 3 177.034 -0.17 + 180.0211 C9H7ClNO+ 2 180.0211 0.17 + 202.0775 C16H10+ 1 202.0777 -1.06 + 215.0858 C17H11+ 2 215.0855 1.09 + 241.0881 C18H11N+ 2 241.0886 -1.88 + 242.0964 C12H18O3S+ 3 242.0971 -2.94 + 243.104 C18H13N+ 2 243.1043 -0.89 + 251.0497 C16H10ClN+ 3 251.0496 0.12 + 262.0419 C17H9ClN+ 3 262.0418 0.28 + 263.0494 C17H10ClN+ 3 263.0496 -0.81 + 264.0569 C20H8O+ 3 264.057 -0.28 + 275.0496 C18H10ClN+ 3 275.0496 -0.27 + 276.0574 C18H11ClN+ 3 276.0575 -0.2 + 277.0652 C18H12ClN+ 3 277.0653 -0.35 + 278.073 C18H13ClN+ 3 278.0731 -0.28 + 279.0803 C18H14ClN+ 3 279.0809 -2.29 + 290.0724 C22H10O+ 3 290.0726 -0.84 + 292.0887 C19H15ClN+ 3 292.0888 -0.17 + 294.0681 C18H13ClNO+ 2 294.068 0.31 + 305.0971 C14H22ClO3S+ 3 305.0973 -0.47 + 380.1203 C26H19ClN+ 3 380.1201 0.7 + 392.1191 C30H16O+ 4 392.1196 -1.2 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 91.0542 7034283.5 494 + 105.0698 2712590.5 190 + 115.0542 1232371.5 86 + 116.0621 888869.8 62 + 117.0697 1875950.8 131 + 128.0619 1107389.5 77 + 129.0698 5208611.5 365 + 131.0854 11997135 842 + 142.0776 1964861.2 138 + 143.0853 1746618.9 122 + 157.1011 2312808.5 162 + 164.0264 622457.3 43 + 177.0339 1313892.4 92 + 180.0211 255095.2 17 + 202.0775 3273522.8 229 + 215.0858 323685.5 22 + 241.0881 675754 47 + 242.0964 2511854 176 + 243.104 4809469 337 + 251.0497 754562.6 53 + 262.0419 1742114.4 122 + 263.0494 762542.9 53 + 264.0569 750866.9 52 + 275.0496 1068991 75 + 276.0574 12877781 904 + 277.0652 9419840 661 + 278.073 14222605 999 + 279.0803 1211670.6 85 + 290.0724 685769.1 48 + 292.0887 5504581.5 386 + 294.0681 252214.6 17 + 305.0971 1102953.4 77 + 380.1203 590307.6 41 + 392.1191 352715.5 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072205.txt b/Eawag/MSBNK-Eawag-EQ01072205.txt new file mode 100644 index 0000000000..5121cf38eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072205.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ01072205 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004l-2590000000-77d16c2a145ad1487e8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0493 C4H7O+ 1 71.0491 1.54 + 91.0542 C7H7+ 1 91.0542 -0.58 + 103.0546 C8H7+ 1 103.0542 3.21 + 105.0698 C8H9+ 1 105.0699 -0.77 + 115.0541 C9H7+ 1 115.0542 -0.74 + 116.0619 C9H8+ 1 116.0621 -1.2 + 117.07 C9H9+ 1 117.0699 0.63 + 128.0619 C10H8+ 1 128.0621 -1.22 + 129.0698 C10H9+ 1 129.0699 -0.86 + 131.0854 C10H11+ 1 131.0855 -0.85 + 141.0577 C10H7N+ 2 141.0573 2.76 + 141.0698 C11H9+ 1 141.0699 -0.61 + 142.0776 C11H10+ 1 142.0777 -0.5 + 143.0853 C11H11+ 1 143.0855 -1.77 + 157.1013 C12H13+ 1 157.1012 0.8 + 162.0105 C9H5ClN+ 3 162.0105 -0.14 + 164.026 C9H7ClN+ 2 164.0262 -0.96 + 177.0338 C10H8ClN+ 2 177.034 -1.2 + 201.034 C12H8ClN+ 3 201.034 0.34 + 202.0776 C16H10+ 1 202.0777 -0.38 + 215.0854 C17H11+ 1 215.0855 -0.4 + 241.0887 C18H11N+ 3 241.0886 0.4 + 242.0963 C12H18O3S+ 2 242.0971 -3.32 + 243.104 C18H13N+ 2 243.1043 -0.95 + 251.0495 C16H10ClN+ 3 251.0496 -0.67 + 256.1128 C13H20O3S+ 3 256.1128 0.1 + 266.0734 C17H13ClN+ 3 266.0731 1.02 + 275.0498 C18H10ClN+ 3 275.0496 0.61 + 276.0574 C18H11ClN+ 3 276.0575 -0.31 + 277.0652 C18H12ClN+ 3 277.0653 -0.35 + 278.0731 C18H13ClN+ 3 278.0731 -0.06 + 288.0578 C22H8O+ 3 288.057 2.94 + 292.0886 C19H15ClN+ 3 292.0888 -0.48 + 294.0683 C18H13ClNO+ 2 294.068 0.83 + 304.0889 C20H15ClN+ 3 304.0888 0.63 + 364.0892 C19H21ClO3S+ 3 364.0894 -0.55 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 71.0493 295961.6 24 + 91.0542 12069736 999 + 103.0546 380022.3 31 + 105.0698 2720012.8 225 + 115.0541 2262401 187 + 116.0619 1967428.9 162 + 117.07 1705373.1 141 + 128.0619 1980231.9 163 + 129.0698 5005153.5 414 + 131.0854 6224411.5 515 + 141.0577 166069 13 + 141.0698 599909.6 49 + 142.0776 2626179 217 + 143.0853 691089.8 57 + 157.1013 497097.3 41 + 162.0105 1333222.2 110 + 164.026 654744.2 54 + 177.0338 1638242.6 135 + 201.034 282208.2 23 + 202.0776 3721385.5 308 + 215.0854 408868.9 33 + 241.0887 1871797.6 154 + 242.0963 5502304 455 + 243.104 5435534.5 449 + 251.0495 1863445.4 154 + 256.1128 349304 28 + 266.0734 378625.2 31 + 275.0498 3280626.5 271 + 276.0574 8388023.5 694 + 277.0652 11860701 981 + 278.0731 5013503 414 + 288.0578 554963.4 45 + 292.0886 3751044.5 310 + 294.0683 648077.2 53 + 304.0889 3155708 261 + 364.0892 236072.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072206.txt b/Eawag/MSBNK-Eawag-EQ01072206.txt new file mode 100644 index 0000000000..de3c6c0344 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072206.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ01072206 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-3590000000-6170142e8356a72bf939 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.94 + 91.0542 C7H7+ 1 91.0542 -0.67 + 103.0541 C8H7+ 1 103.0542 -0.79 + 105.0699 C8H9+ 1 105.0699 -0.12 + 115.0541 C9H7+ 1 115.0542 -0.68 + 116.0621 C9H8+ 1 116.0621 0.64 + 117.0699 C9H9+ 1 117.0699 0.3 + 128.05 C3H12O3S+ 2 128.0502 -1.47 + 128.0619 C10H8+ 1 128.0621 -1.45 + 129.0697 C10H9+ 1 129.0699 -1.21 + 131.0855 C10H11+ 1 131.0855 -0.39 + 140.0494 C10H6N+ 1 140.0495 -0.82 + 141.0696 C11H9+ 1 141.0699 -2.23 + 142.0773 C11H10+ 1 142.0777 -2.65 + 155.0607 C4H13NO3S+ 1 155.0611 -2.26 + 162.0106 C9H5ClN+ 3 162.0105 0.61 + 177.034 C10H8ClN+ 3 177.034 0 + 180.0216 C9H7ClNO+ 1 180.0211 3.05 + 202.0778 C16H10+ 1 202.0777 0.3 + 203.0834 C10H16ClO2+ 1 203.0833 0.43 + 215.0864 C17H11+ 2 215.0855 4.14 + 241.0884 C18H11N+ 2 241.0886 -0.67 + 242.0963 C12H18O3S+ 2 242.0971 -3.51 + 243.1038 C18H13N+ 2 243.1043 -1.9 + 251.0495 C16H10ClN+ 3 251.0496 -0.54 + 262.042 C17H9ClN+ 3 262.0418 0.74 + 264.0571 C20H8O+ 3 264.057 0.65 + 275.0496 C18H10ClN+ 3 275.0496 -0.16 + 276.0575 C18H11ClN+ 3 276.0575 0.24 + 277.0653 C18H12ClN+ 3 277.0653 0.2 + 288.0571 C22H8O+ 3 288.057 0.29 + 290.0728 C22H10O+ 3 290.0726 0.74 + 292.0888 C19H15ClN+ 3 292.0888 0.25 + 304.0889 C20H15ClN+ 3 304.0888 0.53 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 79.0542 314372.4 21 + 91.0542 14664553 999 + 103.0541 566574.7 38 + 105.0699 2019605.4 137 + 115.0541 2872579.2 195 + 116.0621 1954624.6 133 + 117.0699 924000.9 62 + 128.05 221890.6 15 + 128.0619 3101945.2 211 + 129.0697 2809450.5 191 + 131.0855 2157894.8 147 + 140.0494 265387.7 18 + 141.0696 1188886.1 80 + 142.0773 1571578.5 107 + 155.0607 327906.2 22 + 162.0106 2124633 144 + 177.034 1448663.2 98 + 180.0216 804958.8 54 + 202.0778 3395853.8 231 + 203.0834 873251.8 59 + 215.0864 742506.9 50 + 241.0884 4397777 299 + 242.0963 5543013 377 + 243.1038 1897143.8 129 + 251.0495 1660630.1 113 + 262.042 1443854.9 98 + 264.0571 1910331 130 + 275.0496 3581172.2 243 + 276.0575 6116955.5 416 + 277.0653 7352096 500 + 288.0571 981050.8 66 + 290.0728 924625.5 62 + 292.0888 1125174.6 76 + 304.0889 1113485.1 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072207.txt b/Eawag/MSBNK-Eawag-EQ01072207.txt new file mode 100644 index 0000000000..83e2361d4f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072207.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ01072207 +RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10722 +CH$NAME: Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.2104427 +CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:5281040 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min +MS$FOCUSED_ION: BASE_PEAK 586.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-6890000000-fccd31ad1d5ec5c875d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.26 + 75.0229 C6H3+ 1 75.0229 -1 + 79.0543 C6H7+ 1 79.0542 0.99 + 89.0385 C7H5+ 1 89.0386 -0.99 + 91.0542 C7H7+ 1 91.0542 -0.5 + 99.0229 C8H3+ 1 99.0229 -0.21 + 103.054 C8H7+ 1 103.0542 -2.56 + 105.0698 C8H9+ 1 105.0699 -1.06 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.0619 C9H8+ 1 116.0621 -1.6 + 127.0418 C9H5N+ 2 127.0417 1.02 + 127.0543 C10H7+ 1 127.0542 0.22 + 128.0496 C9H6N+ 2 128.0495 0.95 + 128.0618 C10H8+ 1 128.0621 -2.05 + 129.0699 C10H9+ 1 129.0699 0.44 + 140.0493 C10H6N+ 1 140.0495 -1.14 + 141.0571 C10H7N+ 1 141.0573 -1.67 + 141.0699 C11H9+ 1 141.0699 0.04 + 142.0778 C11H10+ 1 142.0777 0.9 + 145.0647 C10H9O+ 2 145.0648 -0.73 + 162.0105 C9H5ClN+ 3 162.0105 -0.14 + 177.0342 C10H8ClN+ 3 177.034 1.21 + 180.0209 C9H7ClNO+ 2 180.0211 -0.85 + 189.0701 C15H9+ 1 189.0699 1.19 + 201.0341 C12H8ClN+ 3 201.034 0.79 + 202.0778 C16H10+ 1 202.0777 0.37 + 203.0838 C10H16ClO2+ 1 203.0833 2.08 + 216.0809 C16H10N+ 3 216.0808 0.75 + 227.0722 C17H9N+ 1 227.073 -3.17 + 228.0801 C17H10N+ 1 228.0808 -3.01 + 229.0882 C11H17O3S+ 2 229.0893 -4.87 + 240.0804 C18H10N+ 2 240.0808 -1.39 + 241.0885 C18H11N+ 2 241.0886 -0.36 + 242.0964 C12H18O3S+ 2 242.0971 -3.07 + 251.0499 C16H10ClN+ 3 251.0496 1.28 + 275.0496 C18H10ClN+ 3 275.0496 -0.16 + 276.0576 C18H11ClN+ 3 276.0575 0.35 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 65.0386 2137463.2 123 + 75.0229 350045.5 20 + 79.0543 492349.4 28 + 89.0385 609560 35 + 91.0542 17336868 999 + 99.0229 397965.6 22 + 103.054 871968.1 50 + 105.0698 1317130.9 75 + 115.0542 6547120 377 + 116.0619 1960583.8 112 + 127.0418 3353066.5 193 + 127.0543 311171.4 17 + 128.0496 575797.6 33 + 128.0618 4082860 235 + 129.0699 805227 46 + 140.0493 627302.1 36 + 141.0571 532868.8 30 + 141.0699 1754545.6 101 + 142.0778 466438 26 + 145.0647 319468.9 18 + 162.0105 3226368.5 185 + 177.0342 708532.8 40 + 180.0209 998831.5 57 + 189.0701 256853.8 14 + 201.0341 291762.5 16 + 202.0778 3598494.8 207 + 203.0838 1006224.6 57 + 216.0809 1205073.1 69 + 227.0722 852915.5 49 + 228.0801 1189522.1 68 + 229.0882 693451.7 39 + 240.0804 2252232.5 129 + 241.0885 9968033 574 + 242.0964 1778068.6 102 + 251.0499 1066342.1 61 + 275.0496 4937012.5 284 + 276.0576 2003380.9 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072401.txt b/Eawag/MSBNK-Eawag-EQ01072401.txt new file mode 100644 index 0000000000..b7022899cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072401.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01072401 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-0690000000-18c3c847bb629c15ba96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 181.0857 C10H13O3+ 1 181.0859 -1.12 + 267.1701 C14H23N2O3+ 1 267.1703 -0.64 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 181.0857 89121504 732 + 267.1701 121539848 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072402.txt b/Eawag/MSBNK-Eawag-EQ01072402.txt new file mode 100644 index 0000000000..86833bd6a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072402.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01072402 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-f8e0681e00137eb7a745 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0623 C9H10O3+ 1 166.0624 -0.9 + 181.0857 C10H13O3+ 1 181.0859 -1.12 + 267.1701 C14H23N2O3+ 1 267.1703 -0.64 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 166.0623 6968305.5 31 + 181.0857 221192112 999 + 267.1701 5718265.5 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072403.txt b/Eawag/MSBNK-Eawag-EQ01072403.txt new file mode 100644 index 0000000000..70566f68ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072403.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01072403 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lr-0900000000-4eec33744d24e0dc9a80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0802 C8H11O+ 1 123.0804 -1.83 + 136.0518 C8H8O2+ 1 136.0519 -0.38 + 166.0623 C9H10O3+ 1 166.0624 -0.81 + 181.0857 C10H13O3+ 1 181.0859 -0.95 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 123.0802 2237826.2 14 + 136.0518 6713505.5 42 + 166.0623 79127880 499 + 181.0857 158229712 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072404.txt b/Eawag/MSBNK-Eawag-EQ01072404.txt new file mode 100644 index 0000000000..196bd579c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072404.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01072404 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-ef87a760da39d8944fcb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.5 + 93.0697 C7H9+ 1 93.0699 -1.77 + 109.0648 C7H9O+ 1 109.0648 -0.26 + 121.0648 C8H9O+ 1 121.0648 0.04 + 123.0802 C8H11O+ 1 123.0804 -1.58 + 136.0518 C8H8O2+ 1 136.0519 -0.6 + 151.0388 C8H7O3+ 1 151.039 -1.17 + 153.0908 C9H13O2+ 1 153.091 -1.39 + 165.0545 C9H9O3+ 1 165.0546 -0.73 + 166.0623 C9H10O3+ 1 166.0624 -0.81 + 181.0858 C10H13O3+ 1 181.0859 -0.53 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 91.0542 5358776 37 + 93.0697 1529754.6 10 + 109.0648 1444083 10 + 121.0648 1621738.8 11 + 123.0802 4045845 28 + 136.0518 26719322 187 + 151.0388 2532049.2 17 + 153.0908 1850353.2 12 + 165.0545 2456048.5 17 + 166.0623 142254432 999 + 181.0858 40792224 286 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072405.txt b/Eawag/MSBNK-Eawag-EQ01072405.txt new file mode 100644 index 0000000000..da5d9fcfd6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072405.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01072405 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-1900000000-30e34a8713410e212163 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.1 + 78.0463 C6H6+ 1 78.0464 -0.68 + 91.0542 C7H7+ 1 91.0542 -0.42 + 93.0699 C7H9+ 1 93.0699 0.2 + 95.049 C6H7O+ 1 95.0491 -1.13 + 106.0415 C7H6O+ 1 106.0413 1.9 + 108.057 C7H8O+ 1 108.057 0.1 + 109.0647 C7H9O+ 1 109.0648 -1.1 + 121.0645 C8H9O+ 1 121.0648 -2.36 + 123.0805 C8H11O+ 1 123.0804 0.28 + 135.044 C8H7O2+ 1 135.0441 -0.26 + 136.0518 C8H8O2+ 1 136.0519 -0.49 + 151.0389 C8H7O3+ 1 151.039 -0.16 + 153.0903 C9H13O2+ 1 153.091 -4.68 + 165.0543 C9H9O3+ 1 165.0546 -1.75 + 166.0624 C9H10O3+ 1 166.0624 -0.35 + 181.0859 C10H13O3+ 1 181.0859 -0.02 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0386 1108990.6 14 + 78.0463 1160726.4 15 + 91.0542 11804791 155 + 93.0699 1679700.4 22 + 95.049 1079561.4 14 + 106.0415 1950377.8 25 + 108.057 2443436.8 32 + 109.0647 1557164.5 20 + 121.0645 1525260.4 20 + 123.0805 2780893.8 36 + 135.044 5294648 69 + 136.0518 27279692 358 + 151.0389 9383879 123 + 153.0903 855945.9 11 + 165.0543 6070602 79 + 166.0624 75918488 999 + 181.0859 3719512 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072406.txt b/Eawag/MSBNK-Eawag-EQ01072406.txt new file mode 100644 index 0000000000..8479fb16f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072406.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01072406 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014r-3900000000-a20fce37605c5b3cd2fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.49 + 67.0544 C5H7+ 1 67.0542 2.93 + 77.0386 C6H5+ 1 77.0386 0.67 + 78.0464 C6H6+ 1 78.0464 -0.1 + 79.0543 C6H7+ 1 79.0542 1.47 + 80.0622 C6H8+ 1 80.0621 2.43 + 91.0542 C7H7+ 1 91.0542 -0.67 + 93.0699 C7H9+ 1 93.0699 0.61 + 95.0492 C6H7O+ 1 95.0491 0.48 + 105.0337 C7H5O+ 1 105.0335 1.85 + 106.0412 C7H6O+ 1 106.0413 -0.76 + 107.0491 C7H7O+ 1 107.0491 -0.19 + 108.0568 C7H8O+ 1 108.057 -1.53 + 109.0649 C7H9O+ 1 109.0648 0.86 + 119.0602 C7H7N2+ 1 119.0604 -1.13 + 121.0283 C7H5O2+ 1 121.0284 -0.96 + 121.0647 C8H9O+ 1 121.0648 -0.97 + 123.0439 C7H7O2+ 1 123.0441 -1.02 + 123.0807 C8H11O+ 1 123.0804 1.7 + 135.0439 C8H7O2+ 1 135.0441 -0.83 + 136.0518 C8H8O2+ 1 136.0519 -0.26 + 137.06 C8H9O2+ 1 137.0597 2.41 + 151.0389 C8H7O3+ 1 151.039 -0.56 + 165.0547 C9H9O3+ 1 165.0546 0.37 + 166.0623 C9H10O3+ 1 166.0624 -0.63 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0385 4905807 124 + 67.0544 1851224.5 46 + 77.0386 981118.8 24 + 78.0464 4957238 125 + 79.0543 1766859.9 44 + 80.0622 1057261.9 26 + 91.0542 29574358 748 + 93.0699 1538290.8 38 + 95.0492 2884247 73 + 105.0337 2324855.8 58 + 106.0412 4368798.5 110 + 107.0491 2506828.8 63 + 108.0568 3902521.8 98 + 109.0649 1380699 34 + 119.0602 1265022.2 32 + 121.0283 7782029.5 197 + 121.0647 1078091.5 27 + 123.0439 2151505.5 54 + 123.0807 1317206.2 33 + 135.0439 15861077 401 + 136.0518 25314900 641 + 137.06 911978.2 23 + 151.0389 19758250 500 + 165.0547 14915928 377 + 166.0623 39451688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072407.txt b/Eawag/MSBNK-Eawag-EQ01072407.txt new file mode 100644 index 0000000000..091073abb4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072407.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01072407 +RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10724 +CH$NAME: Trimetazidine +CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H22N2O3 +CH$EXACT_MASS: 266.1630426 +CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC +CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 +CH$LINK: CAS 738-70-5 +CH$LINK: CHEBI 94789 +CH$LINK: KEGG D08642 +CH$LINK: PUBCHEM CID:21109 +CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 19853 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.902 min +MS$FOCUSED_ION: BASE_PEAK 267.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014u-9700000000-9c67991ee2b87665ff39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.72 + 53.0386 C4H5+ 1 53.0386 1.01 + 65.0385 C5H5+ 1 65.0386 -0.49 + 67.0544 C5H7+ 1 67.0542 2.02 + 77.0384 C6H5+ 1 77.0386 -1.71 + 78.0464 C6H6+ 1 78.0464 0 + 79.0541 C6H7+ 1 79.0542 -1.62 + 80.0623 C6H8+ 1 80.0621 2.62 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.0337 C6H5O+ 1 93.0335 2.51 + 95.0491 C6H7O+ 1 95.0491 -0.89 + 105.0337 C7H5O+ 1 105.0335 1.85 + 105.0449 C6H5N2+ 1 105.0447 1.89 + 106.0413 C7H6O+ 1 106.0413 0.17 + 107.0491 C7H7O+ 1 107.0491 -0.76 + 108.0571 C7H8O+ 1 108.057 1.15 + 121.0284 C7H5O2+ 1 121.0284 -0.46 + 123.0442 C7H7O2+ 1 123.0441 1.52 + 135.0441 C8H7O2+ 1 135.0441 -0.03 + 136.0517 C8H8O2+ 1 136.0519 -1.5 + 151.0389 C8H7O3+ 1 151.039 -0.16 + 165.0548 C9H9O3+ 1 165.0546 0.84 + 166.062 C9H10O3+ 1 166.0624 -2.83 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.0231 1180331.1 36 + 53.0386 1565743.4 48 + 65.0385 32232490 999 + 67.0544 2551833 79 + 77.0384 1947421.9 60 + 78.0464 15242478 472 + 79.0541 4587520.5 142 + 80.0623 773745.2 23 + 91.0542 27057278 838 + 93.0337 1487476.1 46 + 95.0491 5941796.5 184 + 105.0337 6483140.5 200 + 105.0449 2674007.2 82 + 106.0413 2960617.5 91 + 107.0491 2891947.2 89 + 108.0571 1881573.4 58 + 121.0284 14642587 453 + 123.0442 2043018.2 63 + 135.0441 20254988 627 + 136.0517 4676876.5 144 + 151.0389 8097972.5 250 + 165.0548 7591646.5 235 + 166.062 2374395.8 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072701.txt b/Eawag/MSBNK-Eawag-EQ01072701.txt new file mode 100644 index 0000000000..767f214408 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072701.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01072701 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.220 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-4690000000-bc2ae5e5c9e04e106c2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0417 C4H5N+ 1 67.0417 1.09 + 82.005 C4H2O2+ 1 82.0049 1.08 + 83.0366 C4H5NO+ 1 83.0366 0.31 + 95.0366 C5H5NO+ 1 95.0366 0.74 + 98.035 C3H4N3O+ 1 98.0349 0.83 + 100.0268 C3H4N2O2+ 1 100.0267 1.12 + 110.0237 C5H4NO2+ 1 110.0237 0.71 + 111.0316 C5H5NO2+ 1 111.0315 0.82 + 121.0398 C6H5N2O+ 1 121.0396 1.49 + 122.0111 C5H2N2O2+ 1 122.0111 -0.11 + 126.0299 C4H4N3O2+ 1 126.0298 0.78 + 138.0424 C6H6N2O2+ 1 138.0424 0.34 + 139.014 C5H3N2O3+ 1 139.0138 0.97 + 149.0347 C7H5N2O2+ 1 149.0346 1.05 + 150.0421 C7H6N2O2+ 1 150.0424 -2.09 + 168.0404 C6H6N3O3+ 1 168.0404 0.42 + 193.0483 C8H7N3O3+ 1 193.0482 0.75 + 212.0296 C7H6N3O5+ 1 212.0302 -2.79 + 222.0384 C8H6N4O4+ 1 222.0384 0.41 + 239.0412 C8H7N4O5+ 1 239.0411 0.42 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 67.0417 110860.8 60 + 82.005 29840.7 16 + 83.0366 53695.6 29 + 95.0366 653405.8 356 + 98.035 143996.2 78 + 100.0268 72774.5 39 + 110.0237 19784.2 10 + 111.0316 201472.2 110 + 121.0398 36284.6 19 + 122.0111 42717.5 23 + 126.0299 391826.1 214 + 138.0424 72183.1 39 + 139.014 266453.1 145 + 149.0347 141475.3 77 + 150.0421 22563.1 12 + 168.0404 281355.9 153 + 193.0483 104385.3 57 + 212.0296 20138.2 11 + 222.0384 360457.7 196 + 239.0412 1828508 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072702.txt b/Eawag/MSBNK-Eawag-EQ01072702.txt new file mode 100644 index 0000000000..edd226a788 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072702.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01072702 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.220 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00rb-6940000000-97af2c380899d5d7e0f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0293 C2H3N2+ 1 55.0291 3.33 + 67.0417 C4H5N+ 1 67.0417 1.21 + 79.018 C5H3O+ 1 79.0178 2.24 + 82.0051 C4H2O2+ 1 82.0049 2.2 + 82.0288 C4H4NO+ 1 82.0287 1.29 + 83.0366 C4H5NO+ 1 83.0366 0.86 + 93.0212 C5H3NO+ 1 93.0209 2.71 + 93.0448 C5H5N2+ 1 93.0447 1.25 + 94.0527 C5H6N2+ 1 94.0525 1.69 + 95.0367 C5H5NO+ 1 95.0366 1.14 + 98.035 C3H4N3O+ 1 98.0349 1.3 + 100.0268 C3H4N2O2+ 1 100.0267 0.89 + 101.0347 C3H5N2O2+ 1 101.0346 1.24 + 110.024 C5H4NO2+ 1 110.0237 2.79 + 111.0316 C5H5NO2+ 1 111.0315 1.16 + 121.0398 C6H5N2O+ 1 121.0396 1.36 + 122.0112 C5H2N2O2+ 1 122.0111 1.02 + 124.0268 C5H4N2O2+ 1 124.0267 0.83 + 126.0299 C4H4N3O2+ 1 126.0298 1.14 + 137.0346 C6H5N2O2+ 1 137.0346 0.55 + 138.0425 C6H6N2O2+ 1 138.0424 1.23 + 139.014 C5H3N2O3+ 1 139.0138 1.41 + 149.0348 C7H5N2O2+ 1 149.0346 1.66 + 150.0425 C7H6N2O2+ 1 150.0424 0.66 + 151.0374 C6H5N3O2+ 1 151.0376 -1.33 + 157.0245 C5H5N2O4+ 1 157.0244 0.59 + 164.0456 C7H6N3O2+ 1 164.0455 0.68 + 168.0406 C6H6N3O3+ 1 168.0404 1.15 + 193.0484 C8H7N3O3+ 1 193.0482 0.91 + 212.0306 C7H6N3O5+ 1 212.0302 1.89 + 222.0385 C8H6N4O4+ 1 222.0384 0.82 + 239.0413 C8H7N4O5+ 1 239.0411 0.8 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 55.0293 11409.1 15 + 67.0417 297481.5 412 + 79.018 7480.7 10 + 82.0051 25971.9 35 + 82.0288 11038.4 15 + 83.0366 79739 110 + 93.0212 7495.6 10 + 93.0448 15478.5 21 + 94.0527 13083.5 18 + 95.0367 721009.1 999 + 98.035 196703.9 272 + 100.0268 115611.6 160 + 101.0347 12940.7 17 + 110.024 19850 27 + 111.0316 171247.6 237 + 121.0398 99507.7 137 + 122.0112 273279.5 378 + 124.0268 8119.5 11 + 126.0299 222781.5 308 + 137.0346 9270.1 12 + 138.0425 53852.4 74 + 139.014 380620.8 527 + 149.0348 188035.5 260 + 150.0425 10029.7 13 + 151.0374 7477 10 + 157.0245 25455.8 35 + 164.0456 10269.4 14 + 168.0406 281365.9 389 + 193.0484 37268.4 51 + 212.0306 19419.8 26 + 222.0385 498454.9 690 + 239.0413 340876.9 472 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072703.txt b/Eawag/MSBNK-Eawag-EQ01072703.txt new file mode 100644 index 0000000000..e6f9972713 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072703.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01072703 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.220 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xs-7900000000-3097d145c619b6e2a01a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0292 C2H3N2+ 1 55.0291 2.02 + 57.0209 C2H3NO+ 1 57.0209 0.29 + 64.0183 C4H2N+ 1 64.0182 1.39 + 67.0417 C4H5N+ 1 67.0417 1.21 + 79.0178 C5H3O+ 1 79.0178 -0.08 + 80.0131 C4H2NO+ 1 80.0131 -0.43 + 82.0051 C4H2O2+ 1 82.0049 1.92 + 82.0163 C3H2N2O+ 1 82.0162 1.42 + 82.0289 C4H4NO+ 1 82.0287 2.41 + 83.0366 C4H5NO+ 1 83.0366 0.95 + 93.0213 C5H3NO+ 1 93.0209 3.61 + 93.0448 C5H5N2+ 1 93.0447 1.25 + 94.0163 C4H2N2O+ 1 94.0162 1.22 + 94.0289 C5H4NO+ 1 94.0287 2.08 + 94.0527 C5H6N2+ 1 94.0525 1.29 + 95.0367 C5H5NO+ 1 95.0366 1.14 + 98.035 C3H4N3O+ 1 98.0349 1.15 + 100.0268 C3H4N2O2+ 1 100.0267 1.05 + 101.0348 C3H5N2O2+ 1 101.0346 2.75 + 109.0161 C5H3NO2+ 1 109.0158 2.9 + 110.0239 C5H4NO2+ 1 110.0237 2.09 + 111.0316 C5H5NO2+ 1 111.0315 1.3 + 121.0398 C6H5N2O+ 1 121.0396 1.43 + 122.0112 C5H2N2O2+ 1 122.0111 1.08 + 124.0271 C5H4N2O2+ 1 124.0267 3.1 + 126.0299 C4H4N3O2+ 1 126.0298 1.02 + 137.0346 C6H5N2O2+ 1 137.0346 0.44 + 138.0426 C6H6N2O2+ 1 138.0424 1.56 + 139.014 C5H3N2O3+ 1 139.0138 1.3 + 149.0348 C7H5N2O2+ 1 149.0346 1.36 + 151.0379 C6H5N3O2+ 1 151.0376 1.7 + 157.0247 C5H5N2O4+ 1 157.0244 1.85 + 168.0406 C6H6N3O3+ 1 168.0404 1.15 + 222.0386 C8H6N4O4+ 1 222.0384 0.89 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 55.0292 13667.7 15 + 57.0209 12304.4 14 + 64.0183 16781.8 19 + 67.0417 647163.4 749 + 79.0178 30245 35 + 80.0131 26364.5 30 + 82.0051 37847.7 43 + 82.0163 18466.6 21 + 82.0289 18842.2 21 + 83.0366 106269.9 123 + 93.0213 30856.1 35 + 93.0448 97731.8 113 + 94.0163 11048.3 12 + 94.0289 18305.2 21 + 94.0527 47134.5 54 + 95.0367 407363.5 471 + 98.035 137380.7 159 + 100.0268 216623.6 250 + 101.0348 10517.9 12 + 109.0161 12772.5 14 + 110.0239 26391.6 30 + 111.0316 135829.7 157 + 121.0398 141441.5 163 + 122.0112 862744.6 999 + 124.0271 20889.7 24 + 126.0299 37984.2 43 + 137.0346 18433.5 21 + 138.0426 16765.2 19 + 139.014 248665.5 287 + 149.0348 147060 170 + 151.0379 37688.9 43 + 157.0247 19380 22 + 168.0406 158436 183 + 222.0386 154892 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072704.txt b/Eawag/MSBNK-Eawag-EQ01072704.txt new file mode 100644 index 0000000000..02437eb984 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072704.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ01072704 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.220 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-9600000000-098f82fb8aac258dbbdf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0023 C3HO+ 1 53.0022 1.41 + 54.0339 C3H4N+ 1 54.0338 1.99 + 55.0179 C3H3O+ 1 55.0178 1.93 + 57.021 C2H3NO+ 1 57.0209 1.1 + 64.0182 C4H2N+ 1 64.0182 1.15 + 65.0386 C5H5+ 1 65.0386 0.93 + 66.0214 C3H2N2+ 1 66.0212 1.54 + 66.0339 C4H4N+ 1 66.0338 1.15 + 67.0417 C4H5N+ 1 67.0417 1.09 + 68.037 C3H4N2+ 1 68.0369 2.09 + 69.9924 C2NO2+ 1 69.9924 0.31 + 72.0081 C2H2NO2+ 1 72.008 1.73 + 79.0179 C5H3O+ 1 79.0178 0.7 + 80.0131 C4H2NO+ 1 80.0131 0.43 + 81.0448 C4H5N2+ 1 81.0447 1.2 + 82.005 C4H2O2+ 1 82.0049 1.45 + 82.0162 C3H2N2O+ 1 82.0162 0.11 + 82.0288 C4H4NO+ 1 82.0287 0.17 + 83.0366 C4H5NO+ 1 83.0366 0.95 + 93.021 C5H3NO+ 1 93.0209 1.4 + 93.0449 C5H5N2+ 1 93.0447 1.42 + 94.0163 C4H2N2O+ 1 94.0162 0.97 + 94.0289 C5H4NO+ 1 94.0287 1.19 + 94.0527 C5H6N2+ 1 94.0525 1.13 + 95.0367 C5H5NO+ 1 95.0366 0.9 + 96.0319 C4H4N2O+ 1 96.0318 0.88 + 98.035 C3H4N3O+ 1 98.0349 0.91 + 100.0268 C3H4N2O2+ 1 100.0267 0.82 + 110.0237 C5H4NO2+ 1 110.0237 0.84 + 111.0316 C5H5NO2+ 1 111.0315 1.09 + 121.0398 C6H5N2O+ 1 121.0396 1.11 + 122.0112 C5H2N2O2+ 1 122.0111 0.96 + 126.0298 C4H4N3O2+ 1 126.0298 0.29 + 137.0347 C6H5N2O2+ 1 137.0346 0.99 + 139.0141 C5H3N2O3+ 1 139.0138 1.74 + 149.0346 C7H5N2O2+ 1 149.0346 0.64 + 151.0379 C6H5N3O2+ 1 151.0376 2.01 + 168.0406 C6H6N3O3+ 1 168.0404 1.33 + 222.0384 C8H6N4O4+ 1 222.0384 0.07 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 53.0023 29558.8 42 + 54.0339 21984.3 31 + 55.0179 12376.1 17 + 57.021 13341.5 19 + 64.0182 43192.7 62 + 65.0386 15282.3 21 + 66.0214 27889.2 40 + 66.0339 20892.7 30 + 67.0417 669689.1 963 + 68.037 21909.7 31 + 69.9924 10222.7 14 + 72.0081 7632.6 10 + 79.0179 60221.8 86 + 80.0131 45088.8 64 + 81.0448 11313 16 + 82.005 42985.9 61 + 82.0162 17184.1 24 + 82.0288 31867.1 45 + 83.0366 135438.4 194 + 93.021 41634.7 59 + 93.0449 145450.7 209 + 94.0163 30408.6 43 + 94.0289 28454.1 40 + 94.0527 58316.8 83 + 95.0367 128453.9 184 + 96.0319 34307.9 49 + 98.035 56235.5 80 + 100.0268 145835.7 209 + 110.0237 24612.1 35 + 111.0316 98562.5 141 + 121.0398 80418.2 115 + 122.0112 694181.4 999 + 126.0298 7724.3 11 + 137.0347 22088.8 31 + 139.0141 79908.3 114 + 149.0346 64998.8 93 + 151.0379 26094.9 37 + 168.0406 55751.1 80 + 222.0384 11110.6 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072705.txt b/Eawag/MSBNK-Eawag-EQ01072705.txt new file mode 100644 index 0000000000..7f5d4778e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072705.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01072705 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.220 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01b9-9200000000-64c88b5a0ee2a1dfb400 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.86 + 51.023 C4H3+ 1 51.0229 1.57 + 52.0182 C3H2N+ 1 52.0182 1.42 + 53.0023 C3HO+ 1 53.0022 1.7 + 54.0101 C3H2O+ 1 54.01 2.23 + 54.0339 C3H4N+ 1 54.0338 1.71 + 55.0179 C3H3O+ 1 55.0178 0.54 + 55.0292 C2H3N2+ 1 55.0291 1.81 + 56.0495 C3H6N+ 1 56.0495 0.19 + 57.021 C2H3NO+ 1 57.0209 1.16 + 64.0182 C4H2N+ 1 64.0182 0.67 + 65.0261 C4H3N+ 1 65.026 0.97 + 65.0386 C5H5+ 1 65.0386 0.46 + 66.0213 C3H2N2+ 1 66.0212 0.15 + 66.0339 C4H4N+ 1 66.0338 1.27 + 67.0417 C4H5N+ 1 67.0417 0.87 + 68.037 C3H4N2+ 1 68.0369 1.31 + 69.0084 C2HN2O+ 1 69.0083 1.59 + 69.9924 C2NO2+ 1 69.9924 0.86 + 79.0179 C5H3O+ 1 79.0178 0.41 + 80.0132 C4H2NO+ 1 80.0131 0.81 + 81.045 C4H5N2+ 1 81.0447 3.84 + 82.005 C4H2O2+ 1 82.0049 1.17 + 82.0288 C4H4NO+ 1 82.0287 1.2 + 83.0366 C4H5NO+ 1 83.0366 0.68 + 93.0084 C4HN2O+ 1 93.0083 0.69 + 93.021 C5H3NO+ 1 93.0209 1.32 + 93.0448 C5H5N2+ 1 93.0447 1.17 + 94.0163 C4H2N2O+ 1 94.0162 1.87 + 94.0288 C5H4NO+ 1 94.0287 0.62 + 94.0527 C5H6N2+ 1 94.0525 1.21 + 95.0366 C5H5NO+ 1 95.0366 0.66 + 96.0081 C4H2NO2+ 1 96.008 1.34 + 96.0318 C4H4N2O+ 1 96.0318 -0.07 + 98.0349 C3H4N3O+ 1 98.0349 0.44 + 100.0268 C3H4N2O2+ 1 100.0267 0.97 + 110.0237 C5H4NO2+ 1 110.0237 0.15 + 111.0316 C5H5NO2+ 1 111.0315 1.3 + 121.0398 C6H5N2O+ 1 121.0396 1.24 + 122.0112 C5H2N2O2+ 1 122.0111 0.83 + 137.0348 C6H5N2O2+ 1 137.0346 1.44 + 139.0139 C5H3N2O3+ 1 139.0138 0.75 + 149.0347 C7H5N2O2+ 1 149.0346 0.95 + 168.0408 C6H6N3O3+ 1 168.0404 2.78 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 50.0152 15731.8 21 + 51.023 30483.3 42 + 52.0182 24407.3 33 + 53.0023 50219.6 69 + 54.0101 11266.5 15 + 54.0339 42613.6 59 + 55.0179 34043.2 47 + 55.0292 18490.5 25 + 56.0495 14566.1 20 + 57.021 12448.3 17 + 64.0182 83479.6 116 + 65.0261 42951.1 59 + 65.0386 17780.7 24 + 66.0213 33952.5 47 + 66.0339 50804.1 70 + 67.0417 717470.2 999 + 68.037 28915.6 40 + 69.0084 23523.8 32 + 69.9924 12910.2 17 + 79.0179 91132.8 126 + 80.0132 73804 102 + 81.045 15992.7 22 + 82.005 38914.1 54 + 82.0288 55409.7 77 + 83.0366 156315.9 217 + 93.0084 15062.7 20 + 93.021 35504.9 49 + 93.0448 177924.2 247 + 94.0163 27944.2 38 + 94.0288 30204.4 42 + 94.0527 52105.4 72 + 95.0366 36131.3 50 + 96.0081 22239.8 30 + 96.0318 36387.7 50 + 98.0349 20742.1 28 + 100.0268 61830.3 86 + 110.0237 18311.7 25 + 111.0316 52490.7 73 + 121.0398 62652.6 87 + 122.0112 382131.7 532 + 137.0348 23306.5 32 + 139.0139 21456.7 29 + 149.0347 23506.6 32 + 168.0408 9477.1 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072706.txt b/Eawag/MSBNK-Eawag-EQ01072706.txt new file mode 100644 index 0000000000..70a320ac30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072706.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01072706 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.220 min +MS$FOCUSED_ION: BASE_PEAK 164.9847 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-47029f31fd5272594e23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.09 + 52.0182 C3H2N+ 1 52.0182 1.27 + 53.0022 C3HO+ 1 53.0022 0.83 + 54.0101 C3H2O+ 1 54.01 1.38 + 54.0339 C3H4N+ 1 54.0338 1.35 + 55.0179 C3H3O+ 1 55.0178 1.58 + 56.0132 C2H2NO+ 1 56.0131 1.15 + 56.0495 C3H6N+ 1 56.0495 0.66 + 57.0209 C2H3NO+ 1 57.0209 0.5 + 64.0183 C4H2N+ 1 64.0182 1.27 + 65.0261 C4H3N+ 1 65.026 1.08 + 65.0387 C5H5+ 1 65.0386 2.57 + 66.0214 C3H2N2+ 1 66.0212 1.77 + 66.0339 C4H4N+ 1 66.0338 1.5 + 67.0417 C4H5N+ 1 67.0417 1.09 + 68.0132 C3H2NO+ 1 68.0131 1.72 + 68.037 C3H4N2+ 1 68.0369 1.31 + 69.9925 C2NO2+ 1 69.9924 1.62 + 79.0179 C5H3O+ 1 79.0178 0.99 + 80.0132 C4H2NO+ 1 80.0131 0.91 + 81.0447 C4H5N2+ 1 81.0447 0.17 + 82.005 C4H2O2+ 1 82.0049 1.45 + 82.016 C3H2N2O+ 1 82.0162 -1.47 + 83.0367 C4H5NO+ 1 83.0366 1.14 + 93.0086 C4HN2O+ 1 93.0083 2.41 + 93.0211 C5H3NO+ 1 93.0209 2.46 + 93.0449 C5H5N2+ 1 93.0447 1.42 + 94.0161 C4H2N2O+ 1 94.0162 -0.65 + 94.0288 C5H4NO+ 1 94.0287 0.62 + 94.0527 C5H6N2+ 1 94.0525 1.37 + 95.0367 C5H5NO+ 1 95.0366 1.14 + 96.0081 C4H2NO2+ 1 96.008 1.42 + 96.0319 C4H4N2O+ 1 96.0318 1.36 + 100.027 C3H4N2O2+ 1 100.0267 2.95 + 110.024 C5H4NO2+ 1 110.0237 2.92 + 121.0398 C6H5N2O+ 1 121.0396 1.43 + 122.0112 C5H2N2O2+ 1 122.0111 1.02 + 137.0346 C6H5N2O2+ 1 137.0346 0.21 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 51.023 56278 101 + 52.0182 28799.4 51 + 53.0022 47785.8 86 + 54.0101 12129.3 21 + 54.0339 50464.9 90 + 55.0179 46677.2 84 + 56.0132 12108.2 21 + 56.0495 13873 25 + 57.0209 7086.4 12 + 64.0183 90784.8 163 + 65.0261 41368.8 74 + 65.0387 16976.8 30 + 66.0214 28941.3 52 + 66.0339 67523.8 121 + 67.0417 554248.8 999 + 68.0132 8710.9 15 + 68.037 41316.8 74 + 69.9925 11998 21 + 79.0179 85902 154 + 80.0132 53563.9 96 + 81.0447 16325.9 29 + 82.005 21068.6 37 + 82.016 5881.8 10 + 83.0367 117738.5 212 + 93.0086 18614.6 33 + 93.0211 26591 47 + 93.0449 165550.3 298 + 94.0161 15511.3 27 + 94.0288 22229.9 40 + 94.0527 24660.8 44 + 95.0367 12101.1 21 + 96.0081 23685.4 42 + 96.0319 17354.7 31 + 100.027 8823.1 15 + 110.024 12341.3 22 + 121.0398 41740.4 75 + 122.0112 124395.3 224 + 137.0346 16706.6 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072751.txt b/Eawag/MSBNK-Eawag-EQ01072751.txt new file mode 100644 index 0000000000..f7a465b7c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072751.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01072751 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.239 min +MS$FOCUSED_ION: BASE_PEAK 237.0266 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f79-0960000000-1c44d51c424582046c4b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0032 C5HO- 1 77.0033 -1.16 + 99.0199 C3H3N2O2- 1 99.02 -0.63 + 108.0092 C5H2NO2- 1 108.0091 0.71 + 120.0334 C6H4N2O- 1 120.0329 3.83 + 124.0041 C5H2NO3- 1 124.004 0.32 + 133.0282 C6H3N3O- 1 133.0282 0.36 + 147.02 C7H3N2O2- 1 147.02 0.19 + 152.0102 C5H2N3O3- 1 152.0102 0.03 + 164.0228 C7H4N2O3- 1 164.0227 0.07 + 194.0207 C7H4N3O4- 1 194.0207 -0.21 + 237.0266 C8H5N4O5- 1 237.0265 0.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 77.0032 34865.9 21 + 99.0199 60505 37 + 108.0092 29599.5 18 + 120.0334 35864.2 21 + 124.0041 532066.2 326 + 133.0282 46267.4 28 + 147.02 60260.6 36 + 152.0102 1251047.9 766 + 164.0228 35173.6 21 + 194.0207 207353.2 127 + 237.0266 1629804 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072752.txt b/Eawag/MSBNK-Eawag-EQ01072752.txt new file mode 100644 index 0000000000..eaa5271643 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072752.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01072752 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.239 min +MS$FOCUSED_ION: BASE_PEAK 237.0266 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-1910000000-6499dcd07d13b5ef093d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -0.62 + 77.0032 C5HO- 1 77.0033 -0.57 + 80.0142 C4H2NO- 1 80.0142 0.67 + 97.0042 C3HN2O2- 1 97.0044 -1.28 + 99.02 C3H3N2O2- 1 99.02 -0.47 + 108.0092 C5H2NO2- 1 108.0091 0.86 + 119.0251 C6H3N2O- 1 119.0251 -0.1 + 120.0331 C6H4N2O- 1 120.0329 1.35 + 124.004 C5H2NO3- 1 124.004 0.02 + 133.0281 C6H3N3O- 1 133.0282 -0.56 + 147.02 C7H3N2O2- 1 147.02 0.3 + 152.0102 C5H2N3O3- 1 152.0102 -0.07 + 164.0231 C7H4N2O3- 1 164.0227 1.93 + 194.0207 C7H4N3O4- 1 194.0207 -0.05 + 237.0265 C8H5N4O5- 1 237.0265 -0.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 64.0192 21650.9 25 + 77.0032 124359.4 145 + 80.0142 16969.7 19 + 97.0042 17427.2 20 + 99.02 67303.5 78 + 108.0092 35617.7 41 + 119.0251 29468 34 + 120.0331 19038.8 22 + 124.004 436713.6 512 + 133.0281 20810.9 24 + 147.02 50050.7 58 + 152.0102 851981.9 999 + 164.0231 24706.5 28 + 194.0207 64186.1 75 + 237.0265 289474.8 339 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072753.txt b/Eawag/MSBNK-Eawag-EQ01072753.txt new file mode 100644 index 0000000000..e74b29cb07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072753.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01072753 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.239 min +MS$FOCUSED_ION: BASE_PEAK 237.0266 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9300000000-f7f5861c9c9704a5601d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0032 C3HO- 1 53.0033 -2.23 + 64.0192 C4H2N- 1 64.0193 -0.38 + 77.0033 C5HO- 1 77.0033 0.52 + 80.0142 C4H2NO- 1 80.0142 -0.38 + 91.0302 C5H3N2- 1 91.0302 -0.2 + 95.0138 C5H3O2- 1 95.0139 -0.41 + 97.0041 C3HN2O2- 1 97.0044 -2.3 + 99.0201 C3H3N2O2- 1 99.02 1.22 + 108.0091 C5H2NO2- 1 108.0091 0.29 + 119.0253 C6H3N2O- 1 119.0251 2.08 + 124.004 C5H2NO3- 1 124.004 0.08 + 147.0203 C7H3N2O2- 1 147.02 2.37 + 152.01 C5H2N3O3- 1 152.0102 -1.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 53.0032 4251.7 14 + 64.0192 45223.8 155 + 77.0033 289647.9 999 + 80.0142 11156.9 38 + 91.0302 6287.6 21 + 95.0138 9003.1 31 + 97.0041 20886 72 + 99.0201 45761.1 157 + 108.0091 26351.4 90 + 119.0253 26471.5 91 + 124.004 46049.9 158 + 147.0203 16777.8 57 + 152.01 55877.9 192 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072754.txt b/Eawag/MSBNK-Eawag-EQ01072754.txt new file mode 100644 index 0000000000..6223c67eb2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072754.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01072754 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.239 min +MS$FOCUSED_ION: BASE_PEAK 237.0266 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-be231fbb4b02016adf29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.58 + 65.0032 C4HO- 1 65.0033 -1.6 + 77.0033 C5HO- 1 77.0033 0.13 + 91.0303 C5H3N2- 1 91.0302 1.05 + 97.0043 C3HN2O2- 1 97.0044 -0.49 + 108.0091 C5H2NO2- 1 108.0091 -0.2 + 119.025 C6H3N2O- 1 119.0251 -0.42 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 64.0193 41841.4 113 + 65.0032 14404.3 39 + 77.0033 367004.4 999 + 91.0303 7319 19 + 97.0043 11904.6 32 + 108.0091 15402.2 41 + 119.025 20030.4 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072755.txt b/Eawag/MSBNK-Eawag-EQ01072755.txt new file mode 100644 index 0000000000..a469e94f51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072755.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01072755 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.239 min +MS$FOCUSED_ION: BASE_PEAK 237.0266 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-3e37d9fb3914ca0b1aed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.22 + 65.0033 C4HO- 1 65.0033 0.51 + 77.0033 C5HO- 1 77.0033 0.32 + 91.0304 C5H3N2- 1 91.0302 2.81 + 119.0252 C6H3N2O- 1 119.0251 0.74 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 64.0193 43612.5 158 + 65.0033 28782.6 104 + 77.0033 274985.4 999 + 91.0304 8026 29 + 119.0252 16488.7 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072756.txt b/Eawag/MSBNK-Eawag-EQ01072756.txt new file mode 100644 index 0000000000..f8f830ab47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072756.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01072756 +RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10727 +CH$NAME: Nitrofurantoin +CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione +CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H6N4O5 +CH$EXACT_MASS: 238.0338193 +CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O +CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) +CH$LINK: CAS 67-20-9 +CH$LINK: PUBCHEM CID:4509 +CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4353 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.239 min +MS$FOCUSED_ION: BASE_PEAK 237.0266 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-c54242ed9051f14fd5f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.1 + 65.0034 C4HO- 1 65.0033 0.98 + 77.0033 C5HO- 1 77.0033 0.22 + 91.03 C5H3N2- 1 91.0302 -2.38 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 64.0193 29547 137 + 65.0034 29932.4 139 + 77.0033 213989.3 999 + 91.03 7408.8 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072801.txt b/Eawag/MSBNK-Eawag-EQ01072801.txt new file mode 100644 index 0000000000..ce25a57009 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072801.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01072801 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0190000000-6451f2a00b980bdd0a12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.112 C6H14N+ 1 100.1121 -1.22 + 120.0441 C7H6NO+ 1 120.0444 -2.28 + 164.0704 C9H10NO2+ 1 164.0706 -1.34 + 203.0825 C11H11N2O2+ 1 203.0815 4.78 + 237.1594 C13H21N2O2+ 1 237.1598 -1.6 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 100.112 29114484 98 + 120.0441 6577555 22 + 164.0704 11256625 38 + 203.0825 3709567.8 12 + 237.1594 294357664 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072802.txt b/Eawag/MSBNK-Eawag-EQ01072802.txt new file mode 100644 index 0000000000..dc637e4a2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072802.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01072802 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0920000000-4d1ec95fd31de2408e8c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1119 C6H14N+ 1 100.1121 -1.45 + 120.0442 C7H6NO+ 1 120.0444 -1.33 + 164.0704 C9H10NO2+ 1 164.0706 -1.44 + 237.1595 C13H21N2O2+ 1 237.1598 -1.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 100.1119 192391824 999 + 120.0442 81461272 422 + 164.0704 69585664 361 + 237.1595 81392032 422 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072803.txt b/Eawag/MSBNK-Eawag-EQ01072803.txt new file mode 100644 index 0000000000..83bc35bda5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072803.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01072803 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-0900000000-c2f3b970772f9b2904c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.38 + 100.112 C6H14N+ 1 100.1121 -1.07 + 120.0443 C7H6NO+ 1 120.0444 -1.01 + 164.0704 C9H10NO2+ 1 164.0706 -1.16 + 237.1589 C13H21N2O2+ 1 237.1598 -3.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0807 7771789.5 54 + 100.112 141498752 999 + 120.0443 79555568 561 + 164.0704 56381580 398 + 237.1589 1690894 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072804.txt b/Eawag/MSBNK-Eawag-EQ01072804.txt new file mode 100644 index 0000000000..511a39f4da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072804.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01072804 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fk9-0900000000-f98410c64c9752da8bce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.17 + 100.1119 C6H14N+ 1 100.1121 -1.3 + 120.0442 C7H6NO+ 1 120.0444 -1.2 + 164.0704 C9H10NO2+ 1 164.0706 -1.34 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0807 23074018 208 + 100.1119 110776784 999 + 120.0442 104532552 942 + 164.0704 37896204 341 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072805.txt b/Eawag/MSBNK-Eawag-EQ01072805.txt new file mode 100644 index 0000000000..823d74e24e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072805.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01072805 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2900000000-4bb0d3f1000580a2a0f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.17 + 92.0494 C6H6N+ 1 92.0495 -1.27 + 100.112 C6H14N+ 1 100.1121 -1.15 + 120.0442 C7H6NO+ 1 120.0444 -1.27 + 164.0704 C9H10NO2+ 1 164.0706 -1.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0807 36327888 288 + 92.0494 10950119 87 + 100.112 63766208 507 + 120.0442 125630168 999 + 164.0704 16808238 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072806.txt b/Eawag/MSBNK-Eawag-EQ01072806.txt new file mode 100644 index 0000000000..7ff08ded1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072806.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01072806 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-4900000000-641a97d69387013cdd69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.08 + 72.0807 C4H10N+ 1 72.0808 -0.75 + 92.0494 C6H6N+ 1 92.0495 -0.86 + 100.112 C6H14N+ 1 100.1121 -0.54 + 110.06 C6H8NO+ 1 110.06 -0.43 + 120.0443 C7H6NO+ 1 120.0444 -0.76 + 164.0703 C9H10NO2+ 1 164.0706 -1.62 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0385 5696999.5 62 + 72.0807 24496986 270 + 92.0494 25510254 281 + 100.112 21424176 236 + 110.06 4322135.5 47 + 120.0443 90381632 999 + 164.0703 4036833.8 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072807.txt b/Eawag/MSBNK-Eawag-EQ01072807.txt new file mode 100644 index 0000000000..cbc701d239 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072807.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01072807 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00r6-9400000000-8a209e7760320e055d1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.08 + 72.0807 C4H10N+ 1 72.0808 -0.75 + 92.0494 C6H6N+ 1 92.0495 -0.86 + 100.112 C6H14N+ 1 100.1121 -0.31 + 110.06 C6H8NO+ 1 110.06 -0.71 + 120.0443 C7H6NO+ 1 120.0444 -0.76 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0385 41948740 911 + 72.0807 8609484 187 + 92.0494 45955764 999 + 100.112 2679797.5 58 + 110.06 8606805 187 + 120.0443 33748716 733 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072808.txt b/Eawag/MSBNK-Eawag-EQ01072808.txt new file mode 100644 index 0000000000..ab23a57f8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072808.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01072808 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-a65d02e60be00e9c1a66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.96 + 72.0806 C4H10N+ 1 72.0808 -2.76 + 92.0494 C6H6N+ 1 92.0495 -1.11 + 110.06 C6H8NO+ 1 110.06 -0.09 + 120.0444 C7H6NO+ 1 120.0444 0.38 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0385 70661688 999 + 72.0806 1724049.5 24 + 92.0494 23292594 329 + 110.06 3446170.2 48 + 120.0444 7153043 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ01072809.txt b/Eawag/MSBNK-Eawag-EQ01072809.txt new file mode 100644 index 0000000000..df978c75a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01072809.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01072809 +RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10728 +CH$NAME: Procaine +CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N2O2 +CH$EXACT_MASS: 236.1524779 +CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N +CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +CH$LINK: CAS 59-46-1 +CH$LINK: CHEBI 8430 +CH$LINK: KEGG D08422 +CH$LINK: PUBCHEM CID:4914 +CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4745 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.760 min +MS$FOCUSED_ION: BASE_PEAK 237.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-f72e87186cd7b7239d04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.08 + 92.0494 C6H6N+ 1 92.0495 -0.78 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.0385 70037376 999 + 92.0494 8855424 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073701.txt b/Eawag/MSBNK-Eawag-EQ01073701.txt new file mode 100644 index 0000000000..7027e9f88a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073701.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01073701 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy- +CH$NAME: 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:4425 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.211 min +MS$FOCUSED_ION: BASE_PEAK 328.1542 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-5a14ea6c9ef32c5c63f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 310.1437 C19H20NO3+ 1 310.1438 -0.2 + 328.1544 C19H22NO4+ 1 328.1543 0.26 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 310.1437 10471727 26 + 328.1544 396976864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073702.txt b/Eawag/MSBNK-Eawag-EQ01073702.txt new file mode 100644 index 0000000000..6b9b638fa9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073702.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01073702 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy- +CH$NAME: 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:4425 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.211 min +MS$FOCUSED_ION: BASE_PEAK 328.1542 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-0009000000-c074a0fee5a3b9f3e0f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 253.1103 C16H15NO2+ 1 253.1097 2.2 + 268.1331 C17H18NO2+ 1 268.1332 -0.47 + 310.1438 C19H20NO3+ 1 310.1438 0.2 + 328.1545 C19H22NO4+ 1 328.1543 0.36 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 253.1103 6486242 30 + 268.1331 4345626.5 20 + 310.1438 212826384 999 + 328.1545 194855792 914 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073703.txt b/Eawag/MSBNK-Eawag-EQ01073703.txt new file mode 100644 index 0000000000..81819d7f87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073703.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01073703 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy- +CH$NAME: 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:4425 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.211 min +MS$FOCUSED_ION: BASE_PEAK 328.1542 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0049000000-3a825927ef3a1aa62ff3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0806 C5H10N+ 1 84.0808 -1.61 + 96.0809 C6H10N+ 1 96.0808 0.81 + 161.0597 C10H9O2+ 1 161.0597 -0.01 + 173.0598 C11H9O2+ 1 173.0597 0.48 + 186.0914 C12H12NO+ 1 186.0913 0.13 + 212.0707 C13H10NO2+ 1 212.0706 0.33 + 214.0864 C13H12NO2+ 1 214.0863 0.9 + 227.0699 C14H11O3+ 1 227.0703 -1.7 + 251.0936 C16H13NO2+ 1 251.0941 -1.99 + 253.1098 C16H15NO2+ 1 253.1097 0.15 + 264.1017 C17H14NO2+ 1 264.1019 -0.86 + 268.1331 C17H18NO2+ 1 268.1332 -0.47 + 269.1047 C16H15NO3+ 1 269.1046 0.22 + 310.1438 C19H20NO3+ 1 310.1438 0.1 + 328.1548 C19H22NO4+ 1 328.1543 1.29 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 84.0806 1588335.1 10 + 96.0809 4121259 26 + 161.0597 2841045 18 + 173.0598 3484731.8 22 + 186.0914 1738304.1 11 + 212.0707 2863158.5 18 + 214.0864 1536218.2 10 + 227.0699 4202639.5 27 + 251.0936 2936276.2 19 + 253.1098 33570612 219 + 264.1017 2245056.5 14 + 268.1331 28398090 185 + 269.1047 12028396 78 + 310.1438 153109792 999 + 328.1548 13431965 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073704.txt b/Eawag/MSBNK-Eawag-EQ01073704.txt new file mode 100644 index 0000000000..8d793e9090 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073704.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-Eawag-EQ01073704 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy- +CH$NAME: (4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:5284596 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.392 min +MS$FOCUSED_ION: BASE_PEAK 328.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 187894299.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0490000000-142b78dcf7292ebd3000 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.36 + 68.0495 C4H6N+ 1 68.0495 0.96 + 80.0494 C5H6N+ 1 80.0495 -0.84 + 84.0807 C5H10N+ 1 84.0808 -0.43 + 94.0651 C6H8N+ 1 94.0651 -0.63 + 96.0808 C6H10N+ 1 96.0808 -0.25 + 115.054 C9H7+ 1 115.0542 -1.78 + 117.0699 C9H9+ 1 117.0699 0.47 + 118.065 C8H8N+ 1 118.0651 -0.77 + 120.0808 C8H10N+ 1 120.0808 0.13 + 129.0702 C10H9+ 1 129.0699 2.5 + 145.0647 C10H9O+ 1 145.0648 -0.86 + 146.0601 C9H8NO+ 1 146.06 0.14 + 147.0438 C9H7O2+ 1 147.0441 -1.56 + 153.0696 C12H9+ 1 153.0699 -1.86 + 158.096 C11H12N+ 1 158.0964 -2.59 + 161.0596 C10H9O2+ 1 161.0597 -0.37 + 167.0854 C13H11+ 1 167.0855 -0.99 + 169.0647 C12H9O+ 1 169.0648 -0.44 + 170.0964 C12H12N+ 1 170.0964 -0.1 + 171.0439 C11H7O2+ 1 171.0441 -1.16 + 173.0598 C11H9O2+ 1 173.0597 0.29 + 174.0546 C10H8NO2+ 1 174.055 -1.97 + 175.0755 C11H11O2+ 1 175.0754 0.57 + 181.0648 C13H9O+ 1 181.0648 0.19 + 184.052 C12H8O2+ 1 184.0519 0.59 + 184.0757 C12H10NO+ 1 184.0757 0.22 + 185.0596 C12H9O2+ 1 185.0597 -0.64 + 187.0759 C12H11O2+ 1 187.0754 2.9 + 188.107 C12H14NO+ 1 188.107 -0.14 + 198.0907 C13H12NO+ 1 198.0913 -3.09 + 199.0759 C13H11O2+ 1 199.0754 2.56 + 212.0705 C13H10NO2+ 1 212.0706 -0.55 + 213.0919 C14H13O2+ 1 213.091 4.12 + 222.0914 C15H12NO+ 1 222.0913 0.18 + 224.1068 C15H14NO+ 1 224.107 -0.79 + 226.0862 C14H12NO2+ 1 226.0863 -0.16 + 226.1217 C15H16NO+ 1 226.1226 -4.25 + 227.07 C14H11O3+ 1 227.0703 -0.99 + 227.0941 C14H13NO2+ 1 227.0941 0.13 + 234.0912 C16H12NO+ 1 234.0913 -0.62 + 236.1068 C16H14NO+ 1 236.107 -0.83 + 240.1021 C15H14NO2+ 1 240.1019 0.75 + 240.1389 C16H18NO+ 1 240.1383 2.43 + 241.1088 C15H15NO2+ 1 241.1097 -3.92 + 250.0863 C16H12NO2+ 1 250.0863 0.34 + 252.1023 C16H14NO2+ 1 252.1019 1.76 + 253.1095 C16H15NO2+ 1 253.1097 -0.76 + 268.0973 C16H14NO3+ 1 268.0968 1.89 + 268.133 C17H18NO2+ 1 268.1332 -0.65 + 269.1048 C16H15NO3+ 1 269.1046 0.71 + 282.1495 C18H20NO2+ 1 282.1489 2.18 + 292.1326 C19H18NO2+ 1 292.1332 -2.05 + 310.144 C19H20NO3+ 1 310.1438 0.65 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 67.0541 178098.9 27 + 68.0495 109474.1 16 + 80.0494 134587.1 20 + 84.0807 184511 28 + 94.0651 144673.2 22 + 96.0808 225161.9 34 + 115.054 139630.8 21 + 117.0699 95044.6 14 + 118.065 159640.5 24 + 120.0808 256006.6 39 + 129.0702 154956.1 23 + 145.0647 191121 29 + 146.0601 170495 26 + 147.0438 127854.9 19 + 153.0696 551978.8 85 + 158.096 419936 64 + 161.0596 1357765 209 + 167.0854 175015 27 + 169.0647 127560 19 + 170.0964 81900.7 12 + 171.0439 153278.3 23 + 173.0598 660517.9 102 + 174.0546 327687.7 50 + 175.0755 111983.1 17 + 181.0648 1026094.8 158 + 184.052 382553.7 59 + 184.0757 230201.3 35 + 185.0596 848698.6 131 + 187.0759 176280.9 27 + 188.107 187685.8 29 + 198.0907 313701 48 + 199.0759 949548.6 146 + 212.0705 6464355.5 999 + 213.0919 314975.3 48 + 222.0914 254091.5 39 + 224.1068 287074.9 44 + 226.0862 1188706.5 183 + 226.1217 107452.8 16 + 227.07 298989.7 46 + 227.0941 591882.9 91 + 234.0912 112094.5 17 + 236.1068 162269.2 25 + 240.1021 958828.2 148 + 240.1389 145296.2 22 + 241.1088 315014.8 48 + 250.0863 247894.5 38 + 252.1023 788708.9 121 + 253.1095 2685793.2 415 + 268.0973 351365 54 + 268.133 2053086.8 317 + 269.1048 818062.7 126 + 282.1495 180208.2 27 + 292.1326 136393.8 21 + 310.144 1349465.2 208 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073705.txt b/Eawag/MSBNK-Eawag-EQ01073705.txt new file mode 100644 index 0000000000..7259914fe7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073705.txt @@ -0,0 +1,179 @@ +ACCESSION: MSBNK-Eawag-EQ01073705 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy- +CH$NAME: (4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:5284596 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.392 min +MS$FOCUSED_ION: BASE_PEAK 328.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 187894299.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0970000000-5acfdb533fa8e3db949f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.03 + 68.0493 C4H6N+ 1 68.0495 -1.95 + 79.0544 C6H7+ 1 79.0542 1.7 + 80.0493 C5H6N+ 1 80.0495 -1.98 + 103.0542 C8H7+ 1 103.0542 -0.14 + 105.0699 C8H9+ 1 105.0699 0.52 + 115.0543 C9H7+ 1 115.0542 0.54 + 117.0697 C9H9+ 1 117.0699 -1.23 + 118.0651 C8H8N+ 1 118.0651 0.2 + 129.0697 C10H9+ 1 129.0699 -1.16 + 130.0653 C9H8N+ 1 130.0651 1.11 + 131.0492 C9H7O+ 1 131.0491 0.46 + 131.0851 C10H11+ 1 131.0855 -2.98 + 143.0493 C10H7O+ 1 143.0491 0.78 + 144.0565 C10H8O+ 1 144.057 -3.33 + 144.0808 C10H10N+ 1 144.0808 0.02 + 145.0649 C10H9O+ 1 145.0648 1.03 + 146.0602 C9H8NO+ 1 146.06 0.97 + 147.0441 C9H7O2+ 1 147.0441 0.31 + 152.0621 C12H8+ 1 152.0621 0.11 + 153.0697 C12H9+ 1 153.0699 -1.06 + 156.0808 C11H10N+ 1 156.0808 0.05 + 157.0651 C11H9O+ 1 157.0648 2.06 + 158.0964 C11H12N+ 1 158.0964 -0.37 + 161.0598 C10H9O2+ 1 161.0597 0.86 + 165.07 C13H9+ 1 165.0699 1 + 166.0652 C12H8N+ 1 166.0651 0.57 + 167.0724 C12H9N+ 1 167.073 -3.35 + 167.086 C13H11+ 1 167.0855 2.57 + 168.0805 C12H10N+ 1 168.0808 -1.77 + 170.0596 C11H8NO+ 1 170.06 -2.83 + 171.0803 C12H11O+ 1 171.0804 -1.03 + 173.0597 C11H9O2+ 1 173.0597 -0.06 + 178.0781 C14H10+ 1 178.0777 2.36 + 179.0852 C14H11+ 1 179.0855 -1.83 + 180.0811 C13H10N+ 1 180.0808 1.76 + 181.0647 C13H9O+ 1 181.0648 -0.74 + 183.0674 C12H9NO+ 1 183.0679 -2.7 + 184.0521 C12H8O2+ 1 184.0519 1.17 + 184.0756 C12H10NO+ 1 184.0757 -0.6 + 185.0599 C12H9O2+ 1 185.0597 1.17 + 186.0917 C12H12NO+ 1 186.0913 1.89 + 194.0961 C14H12N+ 1 194.0964 -1.84 + 195.0806 C14H11O+ 1 195.0804 0.64 + 196.0756 C13H10NO+ 1 196.0757 -0.59 + 197.0598 C13H9O2+ 1 197.0597 0.62 + 198.068 C13H10O2+ 1 198.0675 2.49 + 198.0913 C13H12NO+ 1 198.0913 -0.24 + 199.0759 C13H11O2+ 1 199.0754 2.49 + 208.0752 C14H10NO+ 1 208.0757 -2.32 + 212.0706 C13H10NO2+ 1 212.0706 -0.19 + 214.0863 C13H12NO2+ 1 214.0863 0.15 + 222.0916 C15H12NO+ 1 222.0913 1.14 + 224.1064 C15H14NO+ 1 224.107 -2.77 + 226.0646 C17H8N+ 1 226.0651 -2.21 + 226.086 C14H12NO2+ 1 226.0863 -1.17 + 226.1216 C15H16NO+ 1 226.1226 -4.79 + 227.0946 C14H13NO2+ 1 227.0941 2.21 + 238.0868 C15H12NO2+ 1 238.0863 2.13 + 238.1227 C16H16NO+ 1 238.1226 0.43 + 240.1015 C15H14NO2+ 1 240.1019 -1.6 + 241.1096 C15H15NO2+ 1 241.1097 -0.5 + 250.0859 C16H12NO2+ 1 250.0863 -1.31 + 252.1013 C16H14NO2+ 1 252.1019 -2.29 + 253.1093 C16H15NO2+ 1 253.1097 -1.6 + 268.097 C16H14NO3+ 1 268.0968 0.52 + 268.1335 C17H18NO2+ 1 268.1332 1.17 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 67.0542 179596.5 22 + 68.0493 114484.9 14 + 79.0544 146959.7 18 + 80.0493 244437.7 30 + 103.0542 137424.5 17 + 105.0699 167440.4 21 + 115.0543 327289.2 41 + 117.0697 175243.7 22 + 118.0651 337021.2 42 + 129.0697 520426.1 65 + 130.0653 150947.2 19 + 131.0492 238286.8 30 + 131.0851 121459.7 15 + 143.0493 120899.7 15 + 144.0565 175207 22 + 144.0808 143845.7 18 + 145.0649 478444.8 60 + 146.0602 480011.2 60 + 147.0441 208106.4 26 + 152.0621 378429.7 47 + 153.0697 1032869.4 130 + 156.0808 247244.4 31 + 157.0651 649274.4 81 + 158.0964 433470.6 54 + 161.0598 1384799.2 174 + 165.07 304353.5 38 + 166.0652 154270.9 19 + 167.0724 172630.4 21 + 167.086 195692.1 24 + 168.0805 206779.1 26 + 170.0596 138298.7 17 + 171.0803 194503.2 24 + 173.0597 283996.6 35 + 178.0781 133849.5 16 + 179.0852 162414.8 20 + 180.0811 401275.9 50 + 181.0647 875660.7 110 + 183.0674 445641.4 56 + 184.0521 973722.4 122 + 184.0756 895469 112 + 185.0599 954251.5 120 + 186.0917 206223.9 25 + 194.0961 212406.8 26 + 195.0806 173828.6 21 + 196.0756 178737.9 22 + 197.0598 260359 32 + 198.068 296849.8 37 + 198.0913 363701.5 45 + 199.0759 705364.5 88 + 208.0752 396504.3 49 + 212.0706 7929026.5 999 + 214.0863 264363 33 + 222.0916 392049.4 49 + 224.1064 468789.6 59 + 226.0646 105220.7 13 + 226.086 1590772.5 200 + 226.1216 134767.9 16 + 227.0946 328799.4 41 + 238.0868 148360.1 18 + 238.1227 295464.4 37 + 240.1015 646903.1 81 + 241.1096 113873.4 14 + 250.0859 316369.4 39 + 252.1013 667213.9 84 + 253.1093 407897.3 51 + 268.097 290747.8 36 + 268.1335 219978.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073706.txt b/Eawag/MSBNK-Eawag-EQ01073706.txt new file mode 100644 index 0000000000..4ccb6feb21 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073706.txt @@ -0,0 +1,165 @@ +ACCESSION: MSBNK-Eawag-EQ01073706 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: Normorphinone, N-allyl-dihydro-14-hydroxy- +CH$NAME: (4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:5284596 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.392 min +MS$FOCUSED_ION: BASE_PEAK 328.1544 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 187894299.49 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0930000000-ecb0d6b11d3ec8875728 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.018 C3H3O+ 1 55.0178 2.36 + 67.0541 C5H7+ 1 67.0542 -2.02 + 79.0539 C6H7+ 1 79.0542 -3.6 + 91.0542 C7H7+ 1 91.0542 -0.34 + 95.0491 C6H7O+ 1 95.0491 -0.22 + 103.0545 C8H7+ 1 103.0542 2.67 + 105.0701 C8H9+ 1 105.0699 1.83 + 115.0542 C9H7+ 1 115.0542 0.08 + 117.0573 C8H7N+ 1 117.0573 -0.16 + 117.0698 C9H9+ 1 117.0699 -0.84 + 118.0649 C8H8N+ 1 118.0651 -2.07 + 128.062 C10H8+ 1 128.0621 -0.36 + 129.0698 C10H9+ 1 129.0699 -0.57 + 130.0651 C9H8N+ 1 130.0651 0.17 + 131.0487 C9H7O+ 1 131.0491 -3.26 + 139.0537 C11H7+ 1 139.0542 -4.09 + 141.0699 C11H9+ 1 141.0699 0.03 + 145.065 C10H9O+ 1 145.0648 1.24 + 146.0599 C9H8NO+ 1 146.06 -1.12 + 152.0621 C12H8+ 1 152.0621 0.31 + 153.0699 C12H9+ 1 153.0699 -0.07 + 155.0729 C11H9N+ 1 155.073 -0.08 + 156.057 C11H8O+ 1 156.057 0.09 + 156.081 C11H10N+ 1 156.0808 1.13 + 157.065 C11H9O+ 1 157.0648 1.38 + 161.0596 C10H9O2+ 1 161.0597 -0.56 + 165.0701 C13H9+ 1 165.0699 1.37 + 166.0649 C12H8N+ 1 166.0651 -1.64 + 167.0727 C12H9N+ 1 167.073 -1.7 + 167.0858 C13H11+ 1 167.0855 1.66 + 168.0569 C12H8O+ 1 168.057 -0.28 + 168.0807 C12H10N+ 1 168.0808 -0.22 + 170.0597 C11H8NO+ 1 170.06 -2.21 + 170.0726 C12H10O+ 1 170.0726 0.11 + 170.0965 C12H12N+ 1 170.0964 0.53 + 171.0437 C11H7O2+ 1 171.0441 -1.87 + 171.0805 C12H11O+ 1 171.0804 0.57 + 173.0599 C11H9O2+ 1 173.0597 0.99 + 178.0775 C14H10+ 1 178.0777 -1.16 + 179.0859 C14H11+ 1 179.0855 2.01 + 180.0805 C13H10N+ 1 180.0808 -1.8 + 181.0647 C13H9O+ 1 181.0648 -0.32 + 182.0596 C12H8NO+ 1 182.06 -2.56 + 183.0679 C12H9NO+ 1 183.0679 0.13 + 184.0521 C12H8O2+ 1 184.0519 1.42 + 184.0755 C12H10NO+ 1 184.0757 -0.85 + 185.0595 C12H9O2+ 1 185.0597 -0.97 + 192.0807 C14H10N+ 1 192.0808 -0.14 + 194.0599 C13H8NO+ 1 194.06 -0.85 + 194.0962 C14H12N+ 1 194.0964 -1.29 + 197.0833 C13H11NO+ 1 197.0835 -0.88 + 198.0914 C13H12NO+ 1 198.0913 0.07 + 199.0755 C13H11O2+ 1 199.0754 0.88 + 208.0754 C14H10NO+ 1 208.0757 -1.29 + 211.0618 C13H9NO2+ 1 211.0628 -4.7 + 212.0706 C13H10NO2+ 1 212.0706 0.17 + 222.0911 C15H12NO+ 1 222.0913 -1.2 + 226.0862 C14H12NO2+ 1 226.0863 -0.23 + 240.1017 C15H14NO2+ 1 240.1019 -0.77 + 252.1015 C16H14NO2+ 1 252.1019 -1.57 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 55.018 77753.5 23 + 67.0541 105512.7 31 + 79.0539 185438.1 54 + 91.0542 465486.8 137 + 95.0491 158958.3 47 + 103.0545 166068 49 + 105.0701 76424 22 + 115.0542 531832.2 157 + 117.0573 186564 55 + 117.0698 82661.1 24 + 118.0649 236027.3 69 + 128.062 687578.4 203 + 129.0698 551721.9 163 + 130.0651 96159.5 28 + 131.0487 131841 39 + 139.0537 100805.8 29 + 141.0699 308236.7 91 + 145.065 419183.9 124 + 146.0599 279603.3 82 + 152.0621 826821.8 245 + 153.0699 816573.7 242 + 155.0729 94518.2 28 + 156.057 129644.6 38 + 156.081 516794.2 153 + 157.065 569149.3 168 + 161.0596 732791.1 217 + 165.0701 347388.4 102 + 166.0649 295280.2 87 + 167.0727 321753.3 95 + 167.0858 112023.2 33 + 168.0569 61342.8 18 + 168.0807 203785.7 60 + 170.0597 175982.1 52 + 170.0726 97864.4 29 + 170.0965 94317.8 27 + 171.0437 232553.5 68 + 171.0805 131403.8 38 + 173.0599 96310.9 28 + 178.0775 243786.7 72 + 179.0859 93284.8 27 + 180.0805 516464.5 153 + 181.0647 517702.7 153 + 182.0596 120433.3 35 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Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: (4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:5284596 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.062 min +MS$FOCUSED_ION: BASE_PEAK 328.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0920000000-96f34614829b899b52b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.78 + 79.0543 C6H7+ 1 79.0542 0.6 + 80.0497 C5H6N+ 1 80.0495 2.47 + 89.0388 C7H5+ 1 89.0386 2.78 + 91.054 C7H7+ 1 91.0542 -2.51 + 95.0493 C6H7O+ 1 95.0491 2.08 + 103.0543 C8H7+ 1 103.0542 0.47 + 115.0543 C9H7+ 1 115.0542 0.71 + 117.0576 C8H7N+ 1 117.0573 2.87 + 118.0417 C8H6O+ 1 118.0413 3.15 + 118.065 C8H8N+ 1 118.0651 -1.03 + 128.0501 C9H6N+ 1 128.0495 4.64 + 128.0621 C10H8+ 1 128.0621 0.09 + 131.0497 C9H7O+ 1 131.0491 3.99 + 139.0542 C11H7+ 1 139.0542 -0.18 + 141.0699 C11H9+ 1 141.0699 0.36 + 144.0571 C10H8O+ 1 144.057 1.27 + 145.065 C10H9O+ 1 145.0648 1.27 + 152.0621 C12H8+ 1 152.0621 0.47 + 153.0699 C12H9+ 1 153.0699 0.27 + 154.0651 C11H8N+ 1 154.0651 -0.29 + 156.0803 C11H10N+ 1 156.0808 -3.3 + 157.0653 C11H9O+ 1 157.0648 3.09 + 165.0702 C13H9+ 1 165.0699 2.05 + 166.0656 C12H8N+ 1 166.0651 3.08 + 167.0729 C12H9N+ 1 167.073 -0.12 + 168.0808 C12H10N+ 1 168.0808 0.43 + 169.0655 C12H9O+ 1 169.0648 4.09 + 171.0439 C11H7O2+ 1 171.0441 -0.98 + 180.0807 C13H10N+ 1 180.0808 -0.34 + 182.0605 C12H8NO+ 1 182.06 2.33 + 183.0677 C12H9NO+ 1 183.0679 -0.84 + 184.0523 C12H8O2+ 1 184.0519 2.27 + 184.0758 C12H10NO+ 1 184.0757 0.75 + 185.0599 C12H9O2+ 1 185.0597 1.12 + 194.0961 C14H12N+ 1 194.0964 -1.92 + 196.0763 C13H10NO+ 1 196.0757 3.21 + 202.0778 C16H10+ 1 202.0777 0.37 + 212.0704 C13H10NO2+ 1 212.0706 -0.98 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 55.0179 1301826.8 93 + 79.0543 1171684.1 84 + 80.0497 979146.9 70 + 89.0388 1337555 95 + 91.054 2514555.8 180 + 95.0493 1055225.1 75 + 103.0543 1005196.8 72 + 115.0543 6558528.5 470 + 117.0576 1441443.1 103 + 118.0417 979215.6 70 + 118.065 886465 63 + 128.0501 731295.1 52 + 128.0621 9955494 714 + 131.0497 1770019.5 126 + 139.0542 1735232.2 124 + 141.0699 2603486 186 + 144.0571 1350829 96 + 145.065 1804170.6 129 + 152.0621 5744193 412 + 153.0699 3918620 281 + 154.0651 3173366.2 227 + 156.0803 2245410.2 161 + 157.0653 2290368.5 164 + 165.0702 2335965 167 + 166.0656 1722021.8 123 + 167.0729 1661196.1 119 + 168.0808 969825.9 69 + 169.0655 896589.3 64 + 171.0439 1264919.6 90 + 180.0807 2487371.2 178 + 182.0605 1382398.4 99 + 183.0677 6657724.5 477 + 184.0523 3830757 274 + 184.0758 2217690.8 159 + 185.0599 3315106.8 237 + 194.0961 844539.8 60 + 196.0763 812773.5 58 + 202.0778 13924784 999 + 212.0704 5106984 366 +// diff --git a/Eawag/MSBNK-Eawag-EQ01073708.txt b/Eawag/MSBNK-Eawag-EQ01073708.txt new file mode 100644 index 0000000000..12a4ab53a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01073708.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ01073708 +RECORD_TITLE: Naloxone; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10737 +CH$NAME: Naloxone +CH$NAME: (4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.1470582 +CH$SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 +CH$LINK: CHEBI 91663 +CH$LINK: PUBCHEM CID:5284596 +CH$LINK: INCHIKEY UZHSEJADLWPNLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4272 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.062 min +MS$FOCUSED_ION: BASE_PEAK 328.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-1910000000-06ab7960d78b4827d1a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.69 + 53.0387 C4H5+ 1 53.0386 2.38 + 55.0179 C3H3O+ 1 55.0178 1.43 + 65.0386 C5H5+ 1 65.0386 0.21 + 77.0385 C6H5+ 1 77.0386 -0.62 + 79.0543 C6H7+ 1 79.0542 0.41 + 89.0386 C7H5+ 1 89.0386 -0.05 + 91.0541 C7H7+ 1 91.0542 -1.34 + 95.0491 C6H7O+ 1 95.0491 -0.73 + 102.0467 C8H6+ 1 102.0464 2.57 + 103.0542 C8H7+ 1 103.0542 0.1 + 115.0542 C9H7+ 1 115.0542 -0.15 + 117.0574 C8H7N+ 1 117.0573 1.24 + 118.0414 C8H6O+ 1 118.0413 0.31 + 127.054 C10H7+ 1 127.0542 -1.88 + 128.062 C10H8+ 1 128.0621 -0.38 + 129.0699 C10H9+ 1 129.0699 0.44 + 131.049 C9H7O+ 1 131.0491 -1.02 + 139.054 C11H7+ 1 139.0542 -1.28 + 140.0493 C10H6N+ 1 140.0495 -1.58 + 140.062 C11H8+ 1 140.0621 -0.51 + 141.0701 C11H9+ 1 141.0699 1.66 + 145.0643 C10H9O+ 1 145.0648 -3.26 + 152.0619 C12H8+ 1 152.0621 -1.24 + 153.0701 C12H9+ 1 153.0699 1.47 + 154.0648 C11H8N+ 1 154.0651 -2.08 + 156.0565 C11H8O+ 1 156.057 -3.07 + 156.0811 C11H10N+ 1 156.0808 2.08 + 157.0646 C11H9O+ 1 157.0648 -1.28 + 165.0699 C13H9+ 1 165.0699 0.3 + 166.0655 C12H8N+ 1 166.0651 2.53 + 167.0731 C12H9N+ 1 167.073 0.79 + 176.0624 C14H8+ 1 176.0621 2.02 + 180.0814 C13H10N+ 1 180.0808 3.39 + 183.0679 C12H9NO+ 1 183.0679 0.33 + 185.0593 C12H9O2+ 1 185.0597 -2.26 + 202.0776 C16H10+ 1 202.0777 -0.31 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 51.0229 620544.2 35 + 53.0387 940439.3 54 + 55.0179 1553202.1 89 + 65.0386 1961578.1 113 + 77.0385 1142680 65 + 79.0543 750012.4 43 + 89.0386 2439297 140 + 91.0541 3971788.8 229 + 95.0491 2337459 134 + 102.0467 1285182.2 74 + 103.0542 2654433.8 153 + 115.0542 12261168 707 + 117.0574 1490768.2 86 + 118.0414 1248280.1 72 + 127.054 2859724.8 165 + 128.062 17310742 999 + 129.0699 1664505.5 96 + 131.049 1353161.9 78 + 139.054 4182453.8 241 + 140.0493 1247853.1 72 + 140.062 589298.8 34 + 141.0701 1743846.4 100 + 145.0643 2404607.8 138 + 152.0619 7951242 458 + 153.0701 1583684.6 91 + 154.0648 6092530.5 351 + 156.0565 839528.4 48 + 156.0811 742155.7 42 + 157.0646 1120272.5 64 + 165.0699 2105457.5 121 + 166.0655 1402285.2 80 + 167.0731 2274593.2 131 + 176.0624 559901.3 32 + 180.0814 1689743.5 97 + 183.0679 3248496.5 187 + 185.0593 953077.6 55 + 202.0776 15386201 887 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074401.txt b/Eawag/MSBNK-Eawag-EQ01074401.txt new file mode 100644 index 0000000000..a3e13ebc05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074401.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01074401 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-95d6695dae7d8831155b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.94 + 105.0333 C7H5O+ 1 105.0335 -1.64 + 122.0599 C7H8NO+ 1 122.06 -1.38 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.0542 6093457.5 21 + 105.0333 5426760.5 19 + 122.0599 279699200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074402.txt b/Eawag/MSBNK-Eawag-EQ01074402.txt new file mode 100644 index 0000000000..9c08cefd2f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074402.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01074402 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-1900000000-e946744290c71e52fbbf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.013 CH2NO+ 1 44.0131 -1.05 + 79.0542 C6H7+ 1 79.0542 -0.65 + 105.0334 C7H5O+ 1 105.0335 -0.84 + 122.0599 C7H8NO+ 1 122.06 -1.38 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.013 5273913 23 + 79.0542 30186164 136 + 105.0334 30929560 139 + 122.0599 220875920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074403.txt b/Eawag/MSBNK-Eawag-EQ01074403.txt new file mode 100644 index 0000000000..eccdb5f9ee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074403.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01074403 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05i0-3900000000-878999e8ec9737876e76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.79 + 79.0542 C6H7+ 1 79.0542 -0.75 + 105.0334 C7H5O+ 1 105.0335 -0.76 + 122.0599 C7H8NO+ 1 122.06 -1.07 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0131 17624648 161 + 79.0542 57358428 524 + 105.0334 68222360 624 + 122.0599 109203744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074404.txt b/Eawag/MSBNK-Eawag-EQ01074404.txt new file mode 100644 index 0000000000..528009878c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074404.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01074404 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-7900000000-8921bfb886f2165e9824 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.013 CH2NO+ 1 44.0131 -1.4 + 59.0491 C3H7O+ 1 59.0491 -1.08 + 77.0385 C6H5+ 1 77.0386 -1.31 + 79.0541 C6H7+ 1 79.0542 -1.04 + 95.049 C6H7O+ 1 95.0491 -1.13 + 105.0334 C7H5O+ 1 105.0335 -0.98 + 122.0599 C7H8NO+ 1 122.06 -1.26 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 44.013 32814482 366 + 59.0491 1062480.2 11 + 77.0385 1806391 20 + 79.0541 61065156 682 + 95.049 5245728 58 + 105.0334 89434336 999 + 122.0599 41594356 464 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074405.txt b/Eawag/MSBNK-Eawag-EQ01074405.txt new file mode 100644 index 0000000000..ce7c31956c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074405.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01074405 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6u-9600000000-b527a82c2e1d5b8bfe7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.013 CH2NO+ 1 44.0131 -1.22 + 53.0385 C4H5+ 1 53.0386 -2.01 + 59.0489 C3H7O+ 1 59.0491 -3.47 + 77.0385 C6H5+ 1 77.0386 -0.52 + 79.0542 C6H7+ 1 79.0542 -0.75 + 95.0491 C6H7O+ 1 95.0491 -0.73 + 104.0493 C7H6N+ 1 104.0495 -1.85 + 105.0334 C7H5O+ 1 105.0335 -0.76 + 122.0599 C7H8NO+ 1 122.06 -0.82 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 44.013 29483308 543 + 53.0385 1154841.4 21 + 59.0489 1088571.6 20 + 77.0385 3766053.8 69 + 79.0542 35509436 654 + 95.0491 11068983 204 + 104.0493 765282.3 14 + 105.0334 54171316 999 + 122.0599 8421433 155 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074406.txt b/Eawag/MSBNK-Eawag-EQ01074406.txt new file mode 100644 index 0000000000..b893a953ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074406.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01074406 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6v-9300000000-893dd9e946d6498c1de8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.013 CH2NO+ 1 44.0131 -1.05 + 53.0385 C4H5+ 1 53.0386 -0.86 + 59.0491 C3H7O+ 1 59.0491 -1.15 + 77.0385 C6H5+ 1 77.0386 -0.82 + 79.0542 C6H7+ 1 79.0542 -0.65 + 95.0491 C6H7O+ 1 95.0491 -0.81 + 104.0494 C7H6N+ 1 104.0495 -0.61 + 105.0334 C7H5O+ 1 105.0335 -0.4 + 122.0599 C7H8NO+ 1 122.06 -1.13 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 44.013 34872712 921 + 53.0385 2449447 64 + 59.0491 1088097.1 28 + 77.0385 7789676 205 + 79.0542 29076192 768 + 95.0491 22866968 604 + 104.0494 1041068.4 27 + 105.0334 37810032 999 + 122.0599 2521451.5 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074407.txt b/Eawag/MSBNK-Eawag-EQ01074407.txt new file mode 100644 index 0000000000..624e828621 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074407.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01074407 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002e-9000000000-67f30dc811655f8f984f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.88 + 51.0229 C4H3+ 1 51.0229 -0.76 + 53.0386 C4H5+ 1 53.0386 0.22 + 59.0492 C3H7O+ 1 59.0491 0.92 + 77.0385 C6H5+ 1 77.0386 -0.52 + 79.0542 C6H7+ 1 79.0542 -0.36 + 94.0413 C6H6O+ 1 94.0413 -0.26 + 95.0491 C6H7O+ 1 95.0491 -0.57 + 104.0497 C7H6N+ 1 104.0495 2.11 + 105.0337 C7H5O+ 1 105.0335 2.21 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 44.0131 38110180 971 + 51.0229 3325165.5 84 + 53.0386 4191794.5 106 + 59.0492 1089294 27 + 77.0385 14973157 381 + 79.0542 13898060 354 + 94.0413 624362.8 15 + 95.0491 39170468 999 + 104.0497 830345.8 21 + 105.0337 9857331 251 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074408.txt b/Eawag/MSBNK-Eawag-EQ01074408.txt new file mode 100644 index 0000000000..5afdf9958c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074408.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01074408 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f97-9000000000-8b74ba8f6f46ce819510 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.013 CH2NO+ 1 44.0131 -1.14 + 51.0229 C4H3+ 1 51.0229 -0.84 + 53.0385 C4H5+ 1 53.0386 -1 + 59.049 C3H7O+ 1 59.0491 -1.86 + 77.0385 C6H5+ 1 77.0386 -0.72 + 79.0542 C6H7+ 1 79.0542 -0.65 + 94.0413 C6H6O+ 1 94.0413 -0.35 + 95.0491 C6H7O+ 1 95.0491 -0.81 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.013 37345164 999 + 51.0229 17787438 475 + 53.0385 3930395 105 + 59.049 1096850.5 29 + 77.0385 19419800 519 + 79.0542 4464766.5 119 + 94.0413 816565 21 + 95.0491 31547474 843 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074409.txt b/Eawag/MSBNK-Eawag-EQ01074409.txt new file mode 100644 index 0000000000..3983d40e59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074409.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01074409 +RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10744 +CH$NAME: Benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H7NO +CH$EXACT_MASS: 121.0527638 +CH$SMILES: C1=CC=C(C=C1)C(=O)N +CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +CH$LINK: CAS 55-21-0 +CH$LINK: CHEBI 28179 +CH$LINK: KEGG C09815 +CH$LINK: PUBCHEM CID:2331 +CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2241 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min +MS$FOCUSED_ION: BASE_PEAK 122.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udl-9000000000-fd3065e651ae326593be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.88 + 51.0229 C4H3+ 1 51.0229 -0.61 + 53.0386 C4H5+ 1 53.0386 0.22 + 59.0491 C3H7O+ 1 59.0491 -1.53 + 77.0385 C6H5+ 1 77.0386 -0.62 + 79.0542 C6H7+ 1 79.0542 -0.94 + 94.041 C6H6O+ 1 94.0413 -3.02 + 95.0491 C6H7O+ 1 95.0491 -0.65 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.0131 34404500 923 + 51.0229 37207168 999 + 53.0386 1909806 51 + 59.0491 1479235.4 39 + 77.0385 14350134 385 + 79.0542 1425433.4 38 + 94.041 424838 11 + 95.0491 16957780 455 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074801.txt b/Eawag/MSBNK-Eawag-EQ01074801.txt new file mode 100644 index 0000000000..e08eb56fb8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074801.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01074801 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-fdee00540f65e63ff87f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 249.09 C12H14ClN4+ 1 249.0902 -0.44 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 249.09 677473536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074802.txt b/Eawag/MSBNK-Eawag-EQ01074802.txt new file mode 100644 index 0000000000..875108b2a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074802.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01074802 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-142231cbd9fb9d4cd7ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 249.0901 C12H14ClN4+ 1 249.0902 -0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 249.0901 551531648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074803.txt b/Eawag/MSBNK-Eawag-EQ01074803.txt new file mode 100644 index 0000000000..c42acccde4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074803.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01074803 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-ef7ecc030397f7dfaffe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.0214 C9H6ClN2+ 1 177.0214 -0.13 + 207.0686 C11H12ClN2+ 1 207.0684 0.96 + 233.0588 C11H10ClN4+ 1 233.0589 -0.18 + 234.0669 C11H11ClN4+ 1 234.0667 0.75 + 249.0901 C12H14ClN4+ 1 249.0902 -0.14 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 177.0214 30099714 74 + 207.0686 5478919 13 + 233.0588 28473078 70 + 234.0669 6984397.5 17 + 249.0901 401861056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074804.txt b/Eawag/MSBNK-Eawag-EQ01074804.txt new file mode 100644 index 0000000000..d69a186d4b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074804.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01074804 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0032-0490000000-71f3927018245c34823b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.73 + 125.0151 C7H6Cl+ 1 125.0153 -1.43 + 128.0621 C10H8+ 1 128.0621 0.71 + 152.0262 C8H7ClN+ 1 152.0262 0.09 + 155.0729 C11H9N+ 1 155.073 -0.19 + 163.031 C10H8Cl+ 1 163.0309 0.36 + 177.0214 C9H6ClN2+ 1 177.0214 -0.04 + 190.0417 C11H9ClN+ 1 190.0418 -0.4 + 196.087 C12H10N3+ 1 196.0869 0.43 + 197.095 C12H11N3+ 1 197.0947 1.3 + 198.0897 C11H10N4+ 1 198.09 -1.36 + 207.0684 C11H12ClN2+ 1 207.0684 0.15 + 213.1135 C12H13N4+ 1 213.1135 0.06 + 233.0588 C11H10ClN4+ 1 233.0589 -0.05 + 234.0668 C11H11ClN4+ 1 234.0667 0.49 + 249.0901 C12H14ClN4+ 1 249.0902 -0.02 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 3529547.8 18 + 125.0151 3190683.8 16 + 128.0621 5276454.5 27 + 152.0262 11842651 62 + 155.0729 3600142.8 19 + 163.031 16179124 85 + 177.0214 143825216 762 + 190.0417 4904902.5 25 + 196.087 4017053.8 21 + 197.095 3645327.2 19 + 198.0897 3622985.2 19 + 207.0684 15494085 82 + 213.1135 6109757.5 32 + 233.0588 143737760 761 + 234.0668 10565065 56 + 249.0901 188464560 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074805.txt b/Eawag/MSBNK-Eawag-EQ01074805.txt new file mode 100644 index 0000000000..801f50b3d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074805.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ01074805 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0059-0950000000-578adc0b10941c5eb346 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.26 + 115.0543 C9H7+ 1 115.0542 0.25 + 117.0573 C8H7N+ 1 117.0573 -0.03 + 125.0154 C7H6Cl+ 1 125.0153 0.89 + 127.0543 C10H7+ 1 127.0542 0.57 + 128.0621 C10H8+ 1 128.0621 0.35 + 139.0061 C6H4ClN2+ 1 139.0058 2.36 + 142.0526 C9H6N2+ 1 142.0525 0.5 + 145.0649 C7H12ClN+ 1 145.0653 -2.47 + 149.0157 C9H6Cl+ 1 149.0153 2.77 + 150.0106 C8H5ClN+ 1 150.0105 0.66 + 152.0262 C8H7ClN+ 1 152.0262 0.39 + 154.0652 C11H8N+ 1 154.0651 0.28 + 155.0603 C10H7N2+ 1 155.0604 -0.37 + 155.073 C11H9N+ 1 155.073 0.3 + 163.0309 C10H8Cl+ 1 163.0309 -0.3 + 177.0214 C9H6ClN2+ 1 177.0214 -0.21 + 190.0418 C11H9ClN+ 1 190.0418 0.16 + 196.0872 C12H10N3+ 1 196.0869 1.36 + 198.09 C11H10N4+ 1 198.09 0.18 + 207.0683 C11H12ClN2+ 1 207.0684 -0.29 + 213.1135 C12H13N4+ 1 213.1135 0.13 + 233.0588 C11H10ClN4+ 1 233.0589 -0.05 + 249.0901 C12H14ClN4+ 1 249.0902 -0.38 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0495 3955570.8 32 + 115.0543 1453047.6 11 + 117.0573 4543353 36 + 125.0154 4607677 37 + 127.0543 1374126.4 11 + 128.0621 17334690 140 + 139.0061 3749058.2 30 + 142.0526 1752052.1 14 + 145.0649 5477536.5 44 + 149.0157 2086357.1 16 + 150.0106 2550026.2 20 + 152.0262 8429585 68 + 154.0652 5588789 45 + 155.0603 4941883.5 40 + 155.073 7601645 61 + 163.0309 18836304 153 + 177.0214 122906328 999 + 190.0418 4867114 39 + 196.0872 4912926.5 39 + 198.09 22838044 185 + 207.0683 4804906.5 39 + 213.1135 3417251.8 27 + 233.0588 120386664 978 + 249.0901 23772432 193 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074806.txt b/Eawag/MSBNK-Eawag-EQ01074806.txt new file mode 100644 index 0000000000..19df7120d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074806.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ01074806 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-005a-0920000000-219fa4475a1fc3a07927 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.39 + 86.9996 C4H4Cl+ 1 86.9996 -0.26 + 93.0337 C3H8ClN+ 1 93.034 -3.46 + 103.0542 C8H7+ 1 103.0542 -0.63 + 110.9995 C6H4Cl+ 1 110.9996 -0.63 + 115.0542 C9H7+ 1 115.0542 -0.01 + 117.0573 C8H7N+ 1 117.0573 0.3 + 122.9999 C7H4Cl+ 1 122.9996 2.45 + 125.0153 C7H6Cl+ 1 125.0153 0.1 + 127.054 C10H7+ 1 127.0542 -1.47 + 128.0621 C10H8+ 1 128.0621 0.23 + 130.0651 C9H8N+ 1 130.0651 0.05 + 138.0109 C7H5ClN+ 1 138.0105 2.55 + 139.0058 C6H4ClN2+ 1 139.0058 0.16 + 140.0495 C10H6N+ 1 140.0495 0.44 + 142.0528 C9H6N2+ 1 142.0525 1.46 + 145.0648 C7H12ClN+ 1 145.0653 -3.1 + 149.0154 C9H6Cl+ 1 149.0153 1.24 + 150.0106 C8H5ClN+ 1 150.0105 0.45 + 152.0263 C8H7ClN+ 1 152.0262 0.99 + 153.0574 C11H7N+ 1 153.0573 0.76 + 154.0652 C11H8N+ 1 154.0651 0.18 + 155.0603 C10H7N2+ 1 155.0604 -0.27 + 155.073 C11H9N+ 1 155.073 0.5 + 156.0681 C10H8N2+ 1 156.0682 -0.34 + 157.0762 C10H9N2+ 1 157.076 0.94 + 161.0028 C9H4ClN+ 1 161.0027 0.82 + 163.031 C10H8Cl+ 1 163.0309 0.54 + 164.0262 C9H7ClN+ 1 164.0262 0.11 + 169.0759 C11H9N2+ 1 169.076 -1.01 + 170.0598 C8H11ClN2+ 1 170.0605 -4 + 174.0105 C10H5ClN+ 1 174.0105 0.16 + 177.0214 C9H6ClN2+ 1 177.0214 0.04 + 180.0556 C11H6N3+ 1 180.0556 -0.35 + 181.0634 C11H7N3+ 1 181.0634 -0.25 + 189.0214 C10H6ClN2+ 1 189.0214 -0.17 + 190.0419 C11H9ClN+ 1 190.0418 0.4 + 191.037 C10H8ClN2+ 1 191.0371 -0.29 + 196.0871 C12H10N3+ 1 196.0869 0.82 + 197.0815 C11H9N4+ 1 197.0822 -3.25 + 198.0901 C11H10N4+ 1 198.09 0.33 + 213.1132 C12H13N4+ 1 213.1135 -1.23 + 216.0323 C11H7ClN3+ 1 216.0323 -0.15 + 233.0589 C11H10ClN4+ 1 233.0589 0.02 + 249.0898 C12H14ClN4+ 1 249.0902 -1.55 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 56.0495 3883292.8 52 + 86.9996 1782736.2 24 + 93.0337 1293602.6 17 + 103.0542 1816780.6 24 + 110.9995 902267.6 12 + 115.0542 4299548 58 + 117.0573 8717501 118 + 122.9999 1184568 16 + 125.0153 6388937 86 + 127.054 3716250.2 50 + 128.0621 42071256 571 + 130.0651 1796275.5 24 + 138.0109 1118225.9 15 + 139.0058 13592080 184 + 140.0495 2114599.2 28 + 142.0528 3872489.2 52 + 145.0648 9828453 133 + 149.0154 3039702 41 + 150.0106 4267488 57 + 152.0263 4002531.2 54 + 153.0574 1694950.2 23 + 154.0652 11299952 153 + 155.0603 12107351 164 + 155.073 7820709 106 + 156.0681 5991720 81 + 157.0762 882095.8 11 + 161.0028 5302510.5 71 + 163.031 11809365 160 + 164.0262 1032480.5 14 + 169.0759 1045860.8 14 + 170.0598 759093.1 10 + 174.0105 1883359.4 25 + 177.0214 73597664 999 + 180.0556 853501.6 11 + 181.0634 2093155.6 28 + 189.0214 2960181 40 + 190.0419 5157044.5 70 + 191.037 1278556.6 17 + 196.0871 4530721 61 + 197.0815 3996169.5 54 + 198.0901 61667500 837 + 213.1132 2180472.8 29 + 216.0323 4198877 56 + 233.0589 68180712 925 + 249.0898 1932559 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074807.txt b/Eawag/MSBNK-Eawag-EQ01074807.txt new file mode 100644 index 0000000000..ea7f7c488b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074807.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-Eawag-EQ01074807 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-0900000000-f7e3982b141b1409fd06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.09 + 51.0229 C4H3+ 1 51.0229 0.29 + 53.0385 C4H5+ 1 53.0386 -1.55 + 56.0495 C3H6N+ 1 56.0495 -0.22 + 67.029 C3H3N2+ 1 67.0291 -1.03 + 68.0244 C2H2N3+ 1 68.0243 1.24 + 75.0229 C6H3+ 1 75.0229 -0.69 + 86.9996 C4H4Cl+ 1 86.9996 -0.53 + 89.0385 C7H5+ 1 89.0386 -0.79 + 90.0465 C7H6+ 1 90.0464 1.37 + 93.0335 C3H8ClN+ 1 93.034 -4.69 + 95.0492 C3H10ClN+ 1 95.0496 -4.18 + 102.0464 C8H6+ 1 102.0464 0.06 + 103.0541 C8H7+ 1 103.0542 -1.22 + 110.9997 C6H4Cl+ 1 110.9996 0.68 + 114.0339 C8H4N+ 1 114.0338 0.23 + 115.0542 C9H7+ 1 115.0542 0.05 + 116.0495 C8H6N+ 1 116.0495 0.45 + 117.0573 C8H7N+ 1 117.0573 0.3 + 122.9997 C7H4Cl+ 1 122.9996 0.53 + 125.0154 C7H6Cl+ 1 125.0153 1.13 + 125.0388 C10H5+ 1 125.0386 1.75 + 126.0465 C10H6+ 1 126.0464 0.43 + 127.0421 C9H5N+ 1 127.0417 3.59 + 127.0542 C10H7+ 1 127.0542 -0.21 + 128.0621 C10H8+ 1 128.0621 -0.01 + 129.0572 C9H7N+ 1 129.0573 -1.15 + 129.0699 C10H9+ 1 129.0699 0.01 + 130.0651 C9H8N+ 1 130.0651 0.05 + 137.0154 C8H6Cl+ 1 137.0153 1.2 + 139.0058 C6H4ClN2+ 1 139.0058 0.49 + 140.0494 C10H6N+ 1 140.0495 -0.43 + 142.0527 C9H6N2+ 1 142.0525 1.03 + 145.0649 C7H12ClN+ 1 145.0653 -2.89 + 149.0152 C9H6Cl+ 1 149.0153 -0.61 + 150.0106 C8H5ClN+ 1 150.0105 0.45 + 151.0181 C8H6ClN+ 1 151.0183 -1.25 + 152.0495 C11H6N+ 1 152.0495 0.04 + 153.0568 C11H7N+ 1 153.0573 -3.03 + 154.0525 C10H6N2+ 1 154.0525 -0.29 + 154.0651 C11H8N+ 1 154.0651 0.09 + 155.0604 C10H7N2+ 1 155.0604 0.42 + 155.0725 C11H9N+ 1 155.073 -2.85 + 156.0681 C10H8N2+ 1 156.0682 -0.44 + 161.0027 C9H4ClN+ 1 161.0027 0.06 + 162.0105 C9H5ClN+ 1 162.0105 0.26 + 164.0262 C9H7ClN+ 1 164.0262 0.02 + 165.0217 C8H6ClN2+ 1 165.0214 1.99 + 169.076 C11H9N2+ 1 169.076 -0.11 + 174.0105 C10H5ClN+ 1 174.0105 -0.11 + 177.0213 C9H6ClN2+ 1 177.0214 -0.47 + 179.0603 C12H7N2+ 1 179.0604 -0.47 + 180.056 C11H6N3+ 1 180.0556 1.93 + 181.0634 C11H7N3+ 1 181.0634 -0.17 + 189.0212 C10H6ClN2+ 1 189.0214 -1.22 + 190.0417 C11H9ClN+ 1 190.0418 -0.73 + 191.0368 C10H8ClN2+ 1 191.0371 -1.25 + 197.0827 C11H9N4+ 1 197.0822 2.63 + 198.09 C11H10N4+ 1 198.09 0.1 + 216.0327 C11H7ClN3+ 1 216.0323 1.76 + 233.0587 C11H10ClN4+ 1 233.0589 -0.57 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 50.0152 958572 15 + 51.0229 2685176 42 + 53.0385 931202.4 14 + 56.0495 2531881.2 40 + 67.029 1354086.1 21 + 68.0244 1624086.5 25 + 75.0229 12049710 191 + 86.9996 3023861.2 48 + 89.0385 3715611.2 59 + 90.0465 2971272.2 47 + 93.0335 673697.3 10 + 95.0492 3860867.5 61 + 102.0464 3772819.2 59 + 103.0541 2357098.2 37 + 110.9997 3136718.5 49 + 114.0339 1292535 20 + 115.0542 11169154 177 + 116.0495 1412279.9 22 + 117.0573 10099822 160 + 122.9997 5179544 82 + 125.0154 6728278 106 + 125.0388 690954.7 10 + 126.0465 5114550.5 81 + 127.0421 3092881.8 49 + 127.0542 10289246 163 + 128.0621 62857752 999 + 129.0572 3201045.5 50 + 129.0699 1394356.5 22 + 130.0651 6174829.5 98 + 137.0154 1725993.8 27 + 139.0058 14890140 236 + 140.0494 8598197 136 + 142.0527 2853575 45 + 145.0649 10329182 164 + 149.0152 4132977.5 65 + 150.0106 3018139 47 + 151.0181 991917 15 + 152.0495 1043607.7 16 + 153.0568 3939210.2 62 + 154.0525 5117622.5 81 + 154.0651 19737068 313 + 155.0604 29649806 471 + 155.0725 1541551.4 24 + 156.0681 32087678 509 + 161.0027 19368524 307 + 162.0105 2526165.2 40 + 164.0262 4195588.5 66 + 165.0217 1379586.2 21 + 169.076 2288497.2 36 + 174.0105 9397464 149 + 177.0213 8459809 134 + 179.0603 3535089.8 56 + 180.056 2210348.5 35 + 181.0634 11309342 179 + 189.0212 12871145 204 + 190.0417 3938206.8 62 + 191.0368 1681864.9 26 + 197.0827 1534399.4 24 + 198.09 33256258 528 + 216.0327 3637775 57 + 233.0587 5143048 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074808.txt b/Eawag/MSBNK-Eawag-EQ01074808.txt new file mode 100644 index 0000000000..c5f9473ded --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074808.txt @@ -0,0 +1,182 @@ +ACCESSION: MSBNK-Eawag-EQ01074808 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-2900000000-df03b686a65d98f6154f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.63 + 51.0229 C4H3+ 1 51.0229 0.22 + 62.015 C5H2+ 1 62.0151 -0.93 + 63.0228 C5H3+ 1 63.0229 -1.26 + 65.0386 C5H5+ 1 65.0386 -0.36 + 66.0464 C5H6+ 1 66.0464 0.42 + 67.0291 C3H3N2+ 1 67.0291 1.02 + 68.0244 C2H2N3+ 1 68.0243 0.79 + 72.9839 C3H2Cl+ 1 72.984 -0.64 + 74.015 C6H2+ 1 74.0151 -1.03 + 75.0229 C6H3+ 1 75.0229 -0.38 + 76.0307 C6H4+ 1 76.0308 -1.03 + 77.0386 C6H5+ 1 77.0386 -0.3 + 78.0465 C6H6+ 1 78.0464 1.46 + 89.0386 C7H5+ 1 89.0386 -0.27 + 90.0466 C7H6+ 1 90.0464 1.96 + 91.0541 C7H7+ 1 91.0542 -0.87 + 95.0492 C3H10ClN+ 1 95.0496 -4.9 + 98.0152 C8H2+ 1 98.0151 1.1 + 98.9997 C5H4Cl+ 1 98.9996 0.67 + 99.0104 C7HN+ 1 99.0104 0.94 + 99.023 C8H3+ 1 99.0229 0.45 + 100.0182 C7H2N+ 1 100.0182 0.52 + 101.0386 C8H5+ 1 101.0386 0.69 + 102.0464 C8H6+ 1 102.0464 -0.09 + 103.0417 C7H5N+ 1 103.0417 0.65 + 103.0544 C8H7+ 1 103.0542 1.37 + 105.0448 C6H5N2+ 1 105.0447 1.06 + 110.9996 C6H4Cl+ 1 110.9996 -0.01 + 113.0385 C9H5+ 1 113.0386 -1.05 + 114.0339 C8H4N+ 1 114.0338 0.57 + 114.0464 C9H6+ 1 114.0464 -0.26 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.0497 C8H6N+ 1 116.0495 1.64 + 117.0572 C8H7N+ 1 117.0573 -0.49 + 119.0494 C5H10ClN+ 1 119.0496 -1.94 + 122.9999 C7H4Cl+ 1 122.9996 2.33 + 125.0155 C7H6Cl+ 1 125.0153 1.99 + 125.0387 C10H5+ 1 125.0386 1.26 + 126.0342 C9H4N+ 1 126.0338 2.64 + 126.0464 C10H6+ 1 126.0464 0.19 + 127.0417 C9H5N+ 1 127.0417 0.77 + 127.0543 C10H7+ 1 127.0542 0.57 + 128.0498 C9H6N+ 1 128.0495 2.52 + 128.0621 C10H8+ 1 128.0621 0.11 + 129.0572 C9H7N+ 1 129.0573 -0.67 + 129.07 C10H9+ 1 129.0699 1.2 + 131.0605 C8H7N2+ 1 131.0604 1.02 + 139.0056 C6H4ClN2+ 1 139.0058 -0.93 + 140.0495 C10H6N+ 1 140.0495 0 + 144.0446 C6H9ClN2+ 1 144.0449 -1.85 + 145.065 C7H12ClN+ 1 145.0653 -2.05 + 146.06 C6H11ClN2+ 1 146.0605 -3.35 + 149.0154 C9H6Cl+ 1 149.0153 1.03 + 153.0572 C11H7N+ 1 153.0573 -0.83 + 154.0526 C10H6N2+ 1 154.0525 0.2 + 154.0653 C11H8N+ 1 154.0651 1.08 + 155.0604 C10H7N2+ 1 155.0604 0.12 + 156.0682 C10H8N2+ 1 156.0682 -0.15 + 161.0027 C9H4ClN+ 1 161.0027 0.44 + 162.0104 C9H5ClN+ 1 162.0105 -0.68 + 164.0262 C9H7ClN+ 1 164.0262 0.02 + 170.0602 C8H11ClN2+ 1 170.0605 -1.94 + 174.0105 C10H5ClN+ 1 174.0105 -0.02 + 180.0555 C11H6N3+ 1 180.0556 -0.52 + 181.0636 C11H7N3+ 1 181.0634 0.76 + 189.0212 C10H6ClN2+ 1 189.0214 -0.82 + 190.0417 C11H9ClN+ 1 190.0418 -0.56 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 50.0152 1594538.6 40 + 51.0229 4996494.5 128 + 62.015 720859.2 18 + 63.0228 1888707.2 48 + 65.0386 854714.2 21 + 66.0464 746087.2 19 + 67.0291 549582.8 14 + 68.0244 1239403.1 31 + 72.9839 739924.2 18 + 74.015 2717380.2 69 + 75.0229 16960294 435 + 76.0307 1182660.2 30 + 77.0386 1991739.9 51 + 78.0465 4747667 121 + 89.0386 8712709 223 + 90.0466 4605375.5 118 + 91.0541 900991.1 23 + 95.0492 10138962 260 + 98.0152 976959.5 25 + 98.9997 1702156.5 43 + 99.0104 743774.2 19 + 99.023 3542237.8 90 + 100.0182 2190883.5 56 + 101.0386 962361.8 24 + 102.0464 14537340 373 + 103.0417 680728 17 + 103.0544 3541787.5 90 + 105.0448 2503514.8 64 + 110.9996 1673595.6 42 + 113.0385 3396174.5 87 + 114.0339 3619641.5 92 + 114.0464 761102.4 19 + 115.0543 10486996 269 + 116.0497 2227130.2 57 + 117.0572 3440927.2 88 + 119.0494 2063831.8 52 + 122.9999 4578345 117 + 125.0155 2012132.5 51 + 125.0387 715383.2 18 + 126.0342 3116971.5 80 + 126.0464 7986506 205 + 127.0417 14558536 373 + 127.0543 8372628 214 + 128.0498 4402631.5 113 + 128.0621 38910676 999 + 129.0572 4614563.5 118 + 129.07 485072.6 12 + 131.0605 574762.5 14 + 139.0056 3556097.5 91 + 140.0495 7614208 195 + 144.0446 2142528 55 + 145.065 8392323 215 + 146.06 1518266.9 38 + 149.0154 1663096.9 42 + 153.0572 1858922.2 47 + 154.0526 6480280.5 166 + 154.0653 6669740 171 + 155.0604 32989996 846 + 156.0682 8778464 225 + 161.0027 10713941 275 + 162.0104 3859305.5 99 + 164.0262 2992711.2 76 + 170.0602 1989195.8 51 + 174.0105 7192029.5 184 + 180.0555 1751877.2 44 + 181.0636 2903866.2 74 + 189.0212 5184952.5 133 + 190.0417 596944.4 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074809.txt b/Eawag/MSBNK-Eawag-EQ01074809.txt new file mode 100644 index 0000000000..b9d1d400ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074809.txt @@ -0,0 +1,166 @@ +ACCESSION: MSBNK-Eawag-EQ01074809 +RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10748 +CH$NAME: Pyrimethamine +CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H13ClN4 +CH$EXACT_MASS: 248.0828741 +CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +CH$LINK: CAS 58-14-0 +CH$LINK: CHEBI 8673 +CH$LINK: KEGG C07391 +CH$LINK: PUBCHEM CID:4993 +CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4819 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min +MS$FOCUSED_ION: BASE_PEAK 249.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-6900000000-0303d3bb10495ad46bf8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.42 + 51.0229 C4H3+ 1 51.0229 0.44 + 53.0386 C4H5+ 1 53.0386 0.18 + 56.0495 C3H6N+ 1 56.0495 0.73 + 62.0151 C5H2+ 1 62.0151 -0.13 + 63.0229 C5H3+ 1 63.0229 0.19 + 65.0387 C5H5+ 1 65.0386 1.16 + 68.0242 C2H2N3+ 1 68.0243 -1.68 + 72.9841 C3H2Cl+ 1 72.984 1.55 + 74.0151 C6H2+ 1 74.0151 -0.51 + 75.0229 C6H3+ 1 75.0229 -0.38 + 76.0307 C6H4+ 1 76.0308 -0.73 + 77.0385 C6H5+ 1 77.0386 -0.99 + 78.0464 C6H6+ 1 78.0464 0.48 + 84.984 C4H2Cl+ 1 84.984 0.03 + 87.0229 C7H3+ 1 87.0229 -0.34 + 88.0307 C7H4+ 1 88.0308 -0.49 + 89.0386 C7H5+ 1 89.0386 -0.02 + 90.0465 C7H6+ 1 90.0464 0.61 + 91.0544 C7H7+ 1 91.0542 1.72 + 96.9839 C5H2Cl+ 1 96.984 -0.2 + 98.0152 C8H2+ 1 98.0151 0.56 + 98.9998 C5H4Cl+ 1 98.9996 2.37 + 99.0103 C7HN+ 1 99.0104 -0.68 + 99.0229 C8H3+ 1 99.0229 -0.17 + 100.0181 C7H2N+ 1 100.0182 -0.55 + 100.0309 C8H4+ 1 100.0308 1.56 + 102.0464 C8H6+ 1 102.0464 0.06 + 103.0543 C8H7+ 1 103.0542 0.33 + 104.0492 C7H6N+ 1 104.0495 -2.75 + 105.0448 C6H5N2+ 1 105.0447 0.63 + 113.0386 C9H5+ 1 113.0386 -0.04 + 114.0338 C8H4N+ 1 114.0338 0.17 + 114.0461 C9H6+ 1 114.0464 -2.6 + 115.0414 C8H5N+ 1 115.0417 -2.18 + 115.0542 C9H7+ 1 115.0542 0.12 + 117.0573 C8H7N+ 1 117.0573 -0.16 + 122.9997 C7H4Cl+ 1 122.9996 0.59 + 125.0385 C10H5+ 1 125.0386 -0.38 + 126.0342 C9H4N+ 1 126.0338 3 + 126.0464 C10H6+ 1 126.0464 -0.05 + 127.0416 C9H5N+ 1 127.0417 -0.61 + 127.0542 C10H7+ 1 127.0542 -0.33 + 128.0495 C9H6N+ 1 128.0495 0.13 + 128.0619 C10H8+ 1 128.0621 -0.84 + 129.0449 C8H5N2+ 1 129.0447 1.36 + 139.0414 C10H5N+ 1 139.0417 -1.66 + 140.0495 C10H6N+ 1 140.0495 0.44 + 144.0445 C6H9ClN2+ 1 144.0449 -2.59 + 145.0649 C7H12ClN+ 1 145.0653 -2.47 + 146.0601 C6H11ClN2+ 1 146.0605 -3.04 + 153.0447 C10H5N2+ 1 153.0447 -0.42 + 154.0524 C10H6N2+ 1 154.0525 -1.08 + 155.0603 C10H7N2+ 1 155.0604 -0.17 + 161.0028 C9H4ClN+ 1 161.0027 0.82 + 162.0105 C9H5ClN+ 1 162.0105 -0.02 + 163.0056 C8H4ClN2+ 1 163.0058 -1.2 + 164.0259 C9H7ClN+ 1 164.0262 -1.57 + 174.0105 C10H5ClN+ 1 174.0105 0.07 + 180.0555 C11H6N3+ 1 180.0556 -0.86 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 50.0151 5566174 183 + 51.0229 10654216 351 + 53.0386 4910289 161 + 56.0495 514381.7 16 + 62.0151 2346174.2 77 + 63.0229 8389554 276 + 65.0387 2409579.8 79 + 68.0242 1830950.4 60 + 72.9841 3616680 119 + 74.0151 10902365 359 + 75.0229 26915624 887 + 76.0307 4671062.5 153 + 77.0385 5370934 177 + 78.0464 10625638 350 + 84.984 1286306 42 + 87.0229 2727468.5 89 + 88.0307 4079285.5 134 + 89.0386 17771282 585 + 90.0465 4729555.5 155 + 91.0544 2248474 74 + 96.9839 1333305.4 43 + 98.0152 4161596.8 137 + 98.9998 1938903.5 63 + 99.0103 3162322 104 + 99.0229 8937037 294 + 100.0181 6567344.5 216 + 100.0309 2046550 67 + 102.0464 30304160 999 + 103.0543 4365688 143 + 104.0492 707669.4 23 + 105.0448 4684250.5 154 + 113.0386 7720457.5 254 + 114.0338 6322172.5 208 + 114.0461 654006 21 + 115.0414 1223653.9 40 + 115.0542 10293725 339 + 117.0573 1289422.6 42 + 122.9997 2612866.5 86 + 125.0385 1308298.8 43 + 126.0342 3093832.2 101 + 126.0464 11369654 374 + 127.0416 22282616 734 + 127.0542 7446395 245 + 128.0495 9878938 325 + 128.0619 16903850 557 + 129.0449 5323094.5 175 + 139.0414 1434805.5 47 + 140.0495 5355664.5 176 + 144.0445 2445124 80 + 145.0649 6825078.5 224 + 146.0601 3745839.2 123 + 153.0447 1959391.4 64 + 154.0524 2016152.4 66 + 155.0603 23897786 787 + 161.0028 2983293 98 + 162.0105 1352807.5 44 + 163.0056 566736.8 18 + 164.0259 690033.9 22 + 174.0105 2705481.8 89 + 180.0555 780692.6 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074901.txt b/Eawag/MSBNK-Eawag-EQ01074901.txt new file mode 100644 index 0000000000..4cf86d4759 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074901.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01074901 +RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min +MS$FOCUSED_ION: BASE_PEAK 309.2035 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0900000000-2dfe5cf3b6aaa6969761 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.04 + 71.0492 C4H7O+ 1 71.0491 1.19 + 111.1167 C8H15+ 1 111.1168 -0.84 + 199.1691 C12H23O2+ 1 199.1693 -1.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0699 251832.4 44 + 71.0492 101607.1 17 + 111.1167 5668527 999 + 199.1691 3110220.5 548 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074902.txt b/Eawag/MSBNK-Eawag-EQ01074902.txt new file mode 100644 index 0000000000..03ae9dcd8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074902.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01074902 +RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min +MS$FOCUSED_ION: BASE_PEAK 309.2035 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-3900000000-c95483265d3fbacb9d2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.39 + 69.0698 C5H9+ 1 69.0699 -0.84 + 71.0491 C4H7O+ 1 71.0491 -0.74 + 89.0597 C4H9O2+ 1 89.0597 -0.4 + 111.1167 C8H15+ 1 111.1168 -1.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 103377.4 19 + 69.0698 1943696.5 364 + 71.0491 184173.9 34 + 89.0597 70963.3 13 + 111.1167 5328956.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074903.txt b/Eawag/MSBNK-Eawag-EQ01074903.txt new file mode 100644 index 0000000000..420bcd29fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074903.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01074903 +RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min +MS$FOCUSED_ION: BASE_PEAK 309.2035 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-9300000000-6805a5a11f6f7db60897 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.88 + 69.0699 C5H9+ 1 69.0699 -0.18 + 71.0491 C4H7O+ 1 71.0491 -0.21 + 83.0856 C6H11+ 1 83.0855 0.41 + 111.1168 C8H15+ 1 111.1168 -0.43 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0543 493956.9 121 + 69.0699 4053965 999 + 71.0491 106063.2 26 + 83.0856 116915.4 28 + 111.1168 2065389 508 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074904.txt b/Eawag/MSBNK-Eawag-EQ01074904.txt new file mode 100644 index 0000000000..35382b056a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074904.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01074904 +RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min +MS$FOCUSED_ION: BASE_PEAK 309.2035 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-6b0ff9eb3edce31d0d32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.58 + 57.07 C4H9+ 1 57.0699 1.74 + 69.0698 C5H9+ 1 69.0699 -0.62 + 83.0855 C6H11+ 1 83.0855 -0.87 + 111.1167 C8H15+ 1 111.1168 -0.84 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 744239.9 182 + 57.07 63061.7 15 + 69.0698 4075338.5 999 + 83.0855 109919.6 26 + 111.1167 358271.7 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074905.txt b/Eawag/MSBNK-Eawag-EQ01074905.txt new file mode 100644 index 0000000000..66d17e42f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074905.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01074905 +RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min +MS$FOCUSED_ION: BASE_PEAK 309.2035 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-55cf5ca96953c24e6eee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.3 + 57.07 C4H9+ 1 57.0699 2.61 + 69.0699 C5H9+ 1 69.0699 -0.18 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0542 718939.4 273 + 57.07 117566.5 44 + 69.0699 2627927.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074906.txt b/Eawag/MSBNK-Eawag-EQ01074906.txt new file mode 100644 index 0000000000..34bbd78725 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074906.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01074906 +RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min +MS$FOCUSED_ION: BASE_PEAK 309.2035 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-6d2130046d8242512168 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.02 + 57.07 C4H9+ 1 57.0699 2.34 + 69.0698 C5H9+ 1 69.0699 -0.84 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0542 625390 453 + 57.07 55761.5 40 + 69.0698 1378195.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01074907.txt b/Eawag/MSBNK-Eawag-EQ01074907.txt new file mode 100644 index 0000000000..c9b73603e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01074907.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01074907 +RECORD_TITLE: 2-2-4-Trimethyl-1-3-pentanediol-diisobutyrate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10749 +CH$NAME: 2-2-4-Trimethyl-1-3-pentanediol-diisobutyrate +CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H30O4 +CH$EXACT_MASS: 286.2144094 +CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C +CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 +CH$LINK: CAS 6846-50-0 +CH$LINK: CHEBI 89871 +CH$LINK: PUBCHEM CID:23284 +CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21775 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.444 min +MS$FOCUSED_ION: BASE_PEAK 199.169 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-5090000000-bd11ebd8310df4f0ac05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.74 + 69.0698 C5H9+ 1 69.0699 -0.61 + 202.0777 C16H10+ 1 202.0777 -0.23 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0542 500079.7 320 + 69.0698 538220.4 344 + 202.0777 1558977.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075001.txt b/Eawag/MSBNK-Eawag-EQ01075001.txt new file mode 100644 index 0000000000..1179c2153d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075001.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01075001 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0390000000-ce5be8d6672c082e5730 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.49 + 101.096 C6H13O+ 1 101.0961 -1.38 + 199.0729 C6H16O5P+ 1 199.073 -0.29 + 202.0776 C16H10+ 1 202.0777 -0.31 + 203.0833 C9H16O3P+ 1 203.0832 0.85 + 299.1618 C12H28O6P+ 1 299.1618 0.03 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0698 2712011.8 27 + 101.096 5070872 52 + 199.0729 35918792 368 + 202.0776 15803538 162 + 203.0833 4351605 44 + 299.1618 97304152 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075002.txt b/Eawag/MSBNK-Eawag-EQ01075002.txt new file mode 100644 index 0000000000..09b9fc127b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075002.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01075002 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0k92-7920000000-2ee48c43a50af3c7f7a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.16 + 57.0699 C4H9+ 1 57.0699 -0.22 + 59.0491 C3H7O+ 1 59.0491 0.08 + 83.0855 C6H11+ 1 83.0855 -0.42 + 98.9841 H4O4P+ 1 98.9842 -1.09 + 101.0961 C6H13O+ 1 101.0961 -0.39 + 125.0001 C2H6O4P+ 1 124.9998 2.36 + 143.0102 C2H8O5P+ 1 143.0104 -1.09 + 199.0729 C6H16O5P+ 1 199.073 -0.29 + 202.0776 C16H10+ 1 202.0777 -0.31 + 299.1621 C12H28O6P+ 1 299.1618 1.15 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0542 10850105 268 + 57.0699 27062770 670 + 59.0491 4477427 110 + 83.0855 12075103 299 + 98.9841 3609406.2 89 + 101.0961 21933626 543 + 125.0001 2405026.5 59 + 143.0102 8709547 215 + 199.0729 40332072 999 + 202.0776 15459156 382 + 299.1621 8308304.5 205 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075003.txt b/Eawag/MSBNK-Eawag-EQ01075003.txt new file mode 100644 index 0000000000..1fc8119aca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075003.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01075003 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pb9-9120000000-008404ab8ea317a8be3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.25 + 57.0699 C4H9+ 1 57.0699 -0.29 + 59.0491 C3H7O+ 1 59.0491 -0.63 + 83.0854 C6H11+ 1 83.0855 -1.25 + 98.9842 H4O4P+ 1 98.9842 -0.08 + 101.0963 C6H13O+ 1 101.0961 1.64 + 143.01 C2H8O5P+ 1 143.0104 -2.79 + 202.0778 C16H10+ 1 202.0777 0.45 + 203.0834 C9H16O3P+ 1 203.0832 1.07 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0542 14887358 351 + 57.0699 42300396 999 + 59.0491 3995045 94 + 83.0854 7129683.5 168 + 98.9842 7722122.5 182 + 101.0963 6131783.5 144 + 143.01 2454938.5 57 + 202.0778 19150550 452 + 203.0834 5345674 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075004.txt b/Eawag/MSBNK-Eawag-EQ01075004.txt new file mode 100644 index 0000000000..35e093dd79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075004.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01075004 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9020000000-97db78a638260aaa498b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.11 + 57.0699 C4H9+ 1 57.0699 -0.22 + 59.0492 C3H7O+ 1 59.0491 0.92 + 83.0859 C6H11+ 1 83.0855 4.17 + 98.984 H4O4P+ 1 98.9842 -1.47 + 125.0001 C2H6O4P+ 1 124.9998 2.17 + 202.0777 C16H10+ 1 202.0777 0.07 + 203.0829 C9H16O3P+ 1 203.0832 -1.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0542 13250497 317 + 57.0699 41748560 999 + 59.0492 2806612.5 67 + 83.0859 1484403.4 35 + 98.984 11257490 269 + 125.0001 1313828.8 31 + 202.0777 16985196 406 + 203.0829 4817448 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075005.txt b/Eawag/MSBNK-Eawag-EQ01075005.txt new file mode 100644 index 0000000000..d839ff81be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075005.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01075005 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9030000000-fcf35bb5bd44a37b4161 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.37 + 57.0699 C4H9+ 1 57.0699 -0.29 + 59.0492 C3H7O+ 1 59.0491 1.31 + 98.984 H4O4P+ 1 98.9842 -1.32 + 124.9998 C2H6O4P+ 1 124.9998 0.1 + 202.0777 C16H10+ 1 202.0777 0.07 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 11204370 407 + 57.0699 27466818 999 + 59.0492 1882828.5 68 + 98.984 9364912 340 + 124.9998 555877.4 20 + 202.0777 17396534 632 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075006.txt b/Eawag/MSBNK-Eawag-EQ01075006.txt new file mode 100644 index 0000000000..ce743b9fb7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075006.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01075006 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zfr-9070000000-1a3ecb15b6f751acc85f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.16 + 57.0699 C4H9+ 1 57.0699 0.31 + 59.0493 C3H7O+ 1 59.0491 2.21 + 98.9842 H4O4P+ 1 98.9842 0.3 + 202.0777 C16H10+ 1 202.0777 -0.08 + 203.0838 C9H16O3P+ 1 203.0832 3.33 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 7603304.5 366 + 57.0699 16796588 808 + 59.0493 1734712.9 83 + 98.9842 7388146 355 + 202.0777 20753200 999 + 203.0838 6069245.5 292 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075007.txt b/Eawag/MSBNK-Eawag-EQ01075007.txt new file mode 100644 index 0000000000..c7d2aec0a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075007.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01075007 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-6090000000-4e28cc447e2e22bccf8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.65 + 57.07 C4H9+ 1 57.0699 1.98 + 98.9842 H4O4P+ 1 98.9842 -0.16 + 202.0777 C16H10+ 1 202.0777 0.22 + 203.0834 C9H16O3P+ 1 203.0832 1.22 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0543 5225252.5 296 + 57.07 3937132.8 223 + 98.9842 8959179 508 + 202.0777 17594638 999 + 203.0834 5717163 324 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075008.txt b/Eawag/MSBNK-Eawag-EQ01075008.txt new file mode 100644 index 0000000000..923994efe5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075008.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01075008 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-3090000000-aa7381d5ee3d502547b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.94 + 98.9843 H4O4P+ 1 98.9842 1.54 + 202.0777 C16H10+ 1 202.0777 0.07 + 203.0841 C9H16O3P+ 1 203.0832 4.75 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0542 894037.9 49 + 98.9843 6976778 388 + 202.0777 17922758 999 + 203.0841 5389836.5 300 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075009.txt b/Eawag/MSBNK-Eawag-EQ01075009.txt new file mode 100644 index 0000000000..552a5d701f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075009.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01075009 +RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10750 +CH$NAME: Tris-2-Butoxyethyl--Phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.2433402 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min +MS$FOCUSED_ION: BASE_PEAK 399.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2090000000-c65aa79a59d8703fd2ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9844 H4O4P+ 1 98.9842 2.38 + 202.0776 C16H10+ 1 202.0777 -0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 98.9844 5551986 290 + 202.0776 19123136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075101.txt b/Eawag/MSBNK-Eawag-EQ01075101.txt new file mode 100644 index 0000000000..f39335f3f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075101.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01075101 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0390000000-f965cd7a53e498e2511f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0182 C5H5O4+ 1 129.0182 -0.46 + 139.003 C6H3O4+ 1 139.0026 3.04 + 157.013 C6H5O5+ 1 157.0131 -0.76 + 185.0808 C9H13O4+ 1 185.0808 -0.43 + 202.0775 C16H10+ 1 202.0777 -0.84 + 213.0757 C10H13O5+ 1 213.0757 -0.2 + 217.0342 C8H9O7+ 1 217.0343 -0.58 + 259.154 C13H23O5+ 1 259.154 -0.02 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 129.0182 2715891.5 81 + 139.003 1375216.5 41 + 157.013 15629759 471 + 185.0808 13465593 406 + 202.0775 11884010 358 + 213.0757 19411782 585 + 217.0342 19600080 591 + 259.154 33096138 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075102.txt b/Eawag/MSBNK-Eawag-EQ01075102.txt new file mode 100644 index 0000000000..8832795ab9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075102.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01075102 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002r-0910000000-8860924a923f5e8948b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.09 + 61.0284 C2H5O2+ 1 61.0284 -0.37 + 111.0076 C5H3O3+ 1 111.0077 -0.3 + 129.0181 C5H5O4+ 1 129.0182 -1.17 + 139.0025 C6H3O4+ 1 139.0026 -0.69 + 157.013 C6H5O5+ 1 157.0131 -0.86 + 185.0807 C9H13O4+ 1 185.0808 -0.84 + 202.0777 C16H10+ 1 202.0777 -0.23 + 217.0341 C8H9O7+ 1 217.0343 -0.79 + 259.154 C13H23O5+ 1 259.154 -0.02 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0699 1608937.4 24 + 61.0284 3078817.8 47 + 111.0076 753599.1 11 + 129.0181 44006720 676 + 139.0025 12565733 193 + 157.013 31138426 478 + 185.0807 64977924 999 + 202.0777 11647629 179 + 217.0341 5108094 78 + 259.154 6238842.5 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075103.txt b/Eawag/MSBNK-Eawag-EQ01075103.txt new file mode 100644 index 0000000000..4105b284cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075103.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01075103 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-9fa019d932674abf9823 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.09 + 61.0283 C2H5O2+ 1 61.0284 -1.81 + 68.9971 C3HO2+ 1 68.9971 0.41 + 111.0075 C5H3O3+ 1 111.0077 -1.2 + 129.0181 C5H5O4+ 1 129.0182 -1.4 + 139.0024 C6H3O4+ 1 139.0026 -1.13 + 157.013 C6H5O5+ 1 157.0131 -0.96 + 171.0284 C7H7O5+ 1 171.0288 -2.51 + 185.0807 C9H13O4+ 1 185.0808 -0.68 + 202.0775 C16H10+ 1 202.0777 -0.76 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0698 4860498.5 55 + 61.0283 2680742.2 30 + 68.9971 1121712.5 12 + 111.0075 4602721.5 52 + 129.0181 87617320 999 + 139.0024 24577750 280 + 157.013 11397064 129 + 171.0284 1273807.2 14 + 185.0807 12457995 142 + 202.0775 10442720 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075104.txt b/Eawag/MSBNK-Eawag-EQ01075104.txt new file mode 100644 index 0000000000..964ba75d86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075104.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01075104 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1910000000-6f077fbc23095bdc1a9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.89 + 61.0283 C2H5O2+ 1 61.0284 -0.99 + 68.9971 C3HO2+ 1 68.9971 -0.69 + 87.0078 C3H3O3+ 1 87.0077 1.78 + 101.0234 C4H5O3+ 1 101.0233 0.76 + 111.0076 C5H3O3+ 1 111.0077 -0.92 + 125.0229 C6H5O3+ 1 125.0233 -3.14 + 129.0181 C5H5O4+ 1 129.0182 -1.28 + 139.0024 C6H3O4+ 1 139.0026 -1.24 + 157.0128 C6H5O5+ 1 157.0131 -2.41 + 202.0777 C16H10+ 1 202.0777 -0.16 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0698 8142121.5 147 + 61.0283 2313537.8 42 + 68.9971 8169903.5 148 + 87.0078 1537537.2 27 + 101.0234 1620162.8 29 + 111.0076 10539718 191 + 125.0229 680775.1 12 + 129.0181 54971668 999 + 139.0024 21286624 386 + 157.0128 2491343.2 45 + 202.0777 10572971 192 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075105.txt b/Eawag/MSBNK-Eawag-EQ01075105.txt new file mode 100644 index 0000000000..34069cb0a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075105.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01075105 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-016r-8910000000-9cd90ff55a252744c3f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.09 + 59.0492 C3H7O+ 1 59.0491 1.76 + 61.0285 C2H5O2+ 1 61.0284 2.01 + 68.9971 C3HO2+ 1 68.9971 -0.58 + 87.0077 C3H3O3+ 1 87.0077 0.11 + 101.0234 C4H5O3+ 1 101.0233 0.61 + 111.0076 C5H3O3+ 1 111.0077 -0.78 + 125.0236 C6H5O3+ 1 125.0233 2.29 + 129.0181 C5H5O4+ 1 129.0182 -0.93 + 139.0026 C6H3O4+ 1 139.0026 -0.25 + 202.0777 C16H10+ 1 202.0777 -0.01 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0699 7684604 254 + 59.0492 582140.2 19 + 61.0285 1678044.4 55 + 68.9971 30187620 999 + 87.0077 4011128 132 + 101.0234 840455.2 27 + 111.0076 13948731 461 + 125.0236 1220279.5 40 + 129.0181 23197180 767 + 139.0026 10412739 344 + 202.0777 9423966 311 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075106.txt b/Eawag/MSBNK-Eawag-EQ01075106.txt new file mode 100644 index 0000000000..e68da861af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075106.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01075106 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9210000000-0c4d513cbdaf7ac2f2b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.44 + 57.0698 C4H9+ 1 57.0699 -0.69 + 61.0283 C2H5O2+ 1 61.0284 -0.93 + 68.9971 C3HO2+ 1 68.9971 -0.58 + 87.0076 C3H3O3+ 1 87.0077 -0.41 + 111.0076 C5H3O3+ 1 111.0077 -0.78 + 125.0232 C6H5O3+ 1 125.0233 -1.12 + 129.0182 C5H5O4+ 1 129.0182 -0.57 + 139.0023 C6H3O4+ 1 139.0026 -2.12 + 202.0775 C16H10+ 1 202.0777 -0.76 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0178 989986.6 21 + 57.0698 5019149 107 + 61.0283 1090382.5 23 + 68.9971 46447872 999 + 87.0076 3756856.8 80 + 111.0076 10462584 225 + 125.0232 658365.8 14 + 129.0182 5035568.5 108 + 139.0023 2438545.2 52 + 202.0775 8495343 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075107.txt b/Eawag/MSBNK-Eawag-EQ01075107.txt new file mode 100644 index 0000000000..2e8c538541 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075107.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01075107 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9010000000-610dd6479adf09b7e36a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.03 + 57.0699 C4H9+ 1 57.0699 -0.22 + 59.0491 C3H7O+ 1 59.0491 -0.57 + 68.9971 C3HO2+ 1 68.9971 -0.36 + 87.0076 C3H3O3+ 1 87.0077 -0.59 + 111.0078 C5H3O3+ 1 111.0077 1.35 + 202.0776 C16H10+ 1 202.0777 -0.69 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0178 1975259.9 33 + 57.0699 1803803.9 31 + 59.0491 915617.7 15 + 68.9971 58067244 999 + 87.0076 1778707.1 30 + 111.0078 1498298.2 25 + 202.0776 7919097 136 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075108.txt b/Eawag/MSBNK-Eawag-EQ01075108.txt new file mode 100644 index 0000000000..018e23b448 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075108.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01075108 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9010000000-bd7bc614ac48eb1a258c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.62 + 68.9971 C3HO2+ 1 68.9971 -0.58 + 202.0774 C16H10+ 1 202.0777 -1.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 2141376 52 + 68.9971 40955952 999 + 202.0774 8464814 206 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075109.txt b/Eawag/MSBNK-Eawag-EQ01075109.txt new file mode 100644 index 0000000000..8b066a1667 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075109.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01075109 +RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10751 +CH$NAME: Acetyl-Tributyl-Citrate +CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H34O8 +CH$EXACT_MASS: 402.225368 +CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C +CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 +CH$LINK: CAS 77-90-7 +CH$LINK: CHEBI 168067 +CH$LINK: PUBCHEM CID:6505 +CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min +MS$FOCUSED_ION: BASE_PEAK 403.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9020000000-d92c6f74450d70b29a0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.27 + 68.9971 C3HO2+ 1 68.9971 -0.47 + 202.0776 C16H10+ 1 202.0777 -0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 1784802.5 73 + 68.9971 24287000 999 + 202.0776 8574073 352 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075201.txt b/Eawag/MSBNK-Eawag-EQ01075201.txt new file mode 100644 index 0000000000..fafa066525 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075201.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01075201 +RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10752 +CH$NAME: Valerophenone +CH$NAME: 1-phenylpentan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H14O +CH$EXACT_MASS: 162.1044651 +CH$SMILES: CCCCC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 +CH$LINK: CAS 4160-52-5 +CH$LINK: CHEBI 36812 +CH$LINK: PUBCHEM CID:66093 +CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59482 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.378 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-c1b28a5d26dd3e51389e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.22 + 85.0647 C5H9O+ 1 85.0648 -1.05 + 107.049 C7H7O+ 1 107.0491 -0.9 + 145.101 C11H13+ 1 145.1012 -0.9 + 163.1115 C11H15O+ 1 163.1117 -1.72 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 196202.2 28 + 85.0647 476685.2 69 + 107.049 148193.6 21 + 145.101 114082.1 16 + 163.1115 6868669.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075202.txt b/Eawag/MSBNK-Eawag-EQ01075202.txt new file mode 100644 index 0000000000..163ac20e8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075202.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01075202 +RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10752 +CH$NAME: Valerophenone +CH$NAME: 1-phenylpentan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H14O +CH$EXACT_MASS: 162.1044651 +CH$SMILES: CCCCC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 +CH$LINK: CAS 4160-52-5 +CH$LINK: CHEBI 36812 +CH$LINK: PUBCHEM CID:66093 +CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59482 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.378 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-6900000000-00d264700b64acb4c91f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.76 + 59.049 C3H7O+ 1 59.0491 -1.86 + 71.0491 C4H7O+ 1 71.0491 -0.18 + 85.0647 C5H9O+ 1 85.0648 -0.78 + 91.0542 C7H7+ 1 91.0542 -0.84 + 105.0697 C8H9+ 1 105.0699 -1.5 + 107.0491 C7H7O+ 1 107.0491 -0.68 + 117.0698 C9H9+ 1 117.0699 -0.28 + 121.0648 C8H9O+ 1 121.0648 -0.15 + 145.101 C11H13+ 1 145.1012 -1.11 + 163.1116 C11H15O+ 1 163.1117 -1.15 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0698 1458953.2 456 + 59.049 57036.7 17 + 71.0491 199098.6 62 + 85.0647 1327816.2 415 + 91.0542 212433.3 66 + 105.0697 71491 22 + 107.0491 653338.7 204 + 117.0698 74714.7 23 + 121.0648 93829.1 29 + 145.101 400597.4 125 + 163.1116 3190589 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075203.txt b/Eawag/MSBNK-Eawag-EQ01075203.txt new file mode 100644 index 0000000000..712b889007 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075203.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01075203 +RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10752 +CH$NAME: Valerophenone +CH$NAME: 1-phenylpentan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H14O +CH$EXACT_MASS: 162.1044651 +CH$SMILES: CCCCC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 +CH$LINK: CAS 4160-52-5 +CH$LINK: CHEBI 36812 +CH$LINK: PUBCHEM CID:66093 +CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59482 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.378 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9400000000-6ff2550349c5eee9bfa8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.16 + 59.0491 C3H7O+ 1 59.0491 -0.76 + 71.0491 C4H7O+ 1 71.0491 -0.72 + 79.0542 C6H7+ 1 79.0542 -0.94 + 85.0647 C5H9O+ 1 85.0648 -1.14 + 91.0541 C7H7+ 1 91.0542 -1.17 + 103.0541 C8H7+ 1 103.0542 -1.45 + 105.0698 C8H9+ 1 105.0699 -0.41 + 107.049 C7H7O+ 1 107.0491 -1.11 + 117.0697 C9H9+ 1 117.0699 -1.59 + 121.0646 C8H9O+ 1 121.0648 -1.22 + 145.101 C11H13+ 1 145.1012 -1 + 163.1116 C11H15O+ 1 163.1117 -0.87 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0698 2227399.8 999 + 59.0491 80649.8 36 + 71.0491 236833.9 106 + 79.0542 229922.6 103 + 85.0647 732969.6 328 + 91.0541 313881.5 140 + 103.0541 41038.6 18 + 105.0698 81501 36 + 107.049 661848.9 296 + 117.0697 140232.7 62 + 121.0646 81197 36 + 145.101 279263.8 125 + 163.1116 521907.8 234 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075204.txt b/Eawag/MSBNK-Eawag-EQ01075204.txt new file mode 100644 index 0000000000..3d9f479d9f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075204.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01075204 +RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10752 +CH$NAME: Valerophenone +CH$NAME: 1-phenylpentan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H14O +CH$EXACT_MASS: 162.1044651 +CH$SMILES: CCCCC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 +CH$LINK: CAS 4160-52-5 +CH$LINK: CHEBI 36812 +CH$LINK: PUBCHEM CID:66093 +CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59482 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.378 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9200000000-f9bff568d2e556746a1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -1.48 + 57.0698 C4H9+ 1 57.0699 -1.16 + 59.0491 C3H7O+ 1 59.0491 -1.41 + 71.0491 C4H7O+ 1 71.0491 -0.93 + 79.0541 C6H7+ 1 79.0542 -1.23 + 85.0647 C5H9O+ 1 85.0648 -1.31 + 91.0541 C7H7+ 1 91.0542 -1.26 + 103.0541 C8H7+ 1 103.0542 -0.93 + 105.0698 C8H9+ 1 105.0699 -0.63 + 107.049 C7H7O+ 1 107.0491 -1.33 + 117.0697 C9H9+ 1 117.0699 -1.39 + 145.1011 C11H13+ 1 145.1012 -0.69 + 163.1117 C11H15O+ 1 163.1117 -0.5 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0385 86664.8 43 + 57.0698 2001589 999 + 59.0491 71690 35 + 71.0491 153901.4 76 + 79.0541 468245.7 233 + 85.0647 217490.5 108 + 91.0541 302462.5 150 + 103.0541 64297.5 32 + 105.0698 100171.2 49 + 107.049 396729.1 198 + 117.0697 148929.2 74 + 145.1011 104552.5 52 + 163.1117 44188.1 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075205.txt b/Eawag/MSBNK-Eawag-EQ01075205.txt new file mode 100644 index 0000000000..befd27d14c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075205.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01075205 +RECORD_TITLE: Valerophenone; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10752 +CH$NAME: Valerophenone +CH$NAME: 1-phenylpentan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H14O +CH$EXACT_MASS: 162.1044651 +CH$SMILES: CCCCC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 +CH$LINK: CAS 4160-52-5 +CH$LINK: CHEBI 36812 +CH$LINK: PUBCHEM CID:66093 +CH$LINK: INCHIKEY XKGLSKVNOSHTAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59482 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.378 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-f62117ef26c250088d10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -1.58 + 57.0698 C4H9+ 1 57.0699 -1.03 + 71.0491 C4H7O+ 1 71.0491 -1.04 + 79.0542 C6H7+ 1 79.0542 -0.75 + 91.0541 C7H7+ 1 91.0542 -1 + 103.0541 C8H7+ 1 103.0542 -1.01 + 107.049 C7H7O+ 1 107.0491 -1.04 + 117.0698 C9H9+ 1 117.0699 -0.93 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0385 103505.5 68 + 57.0698 1502789.8 999 + 71.0491 64247.9 42 + 79.0542 696408.6 462 + 91.0541 326823 217 + 103.0541 99953.9 66 + 107.049 190260.9 126 + 117.0698 120526.1 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075501.txt b/Eawag/MSBNK-Eawag-EQ01075501.txt new file mode 100644 index 0000000000..059f01dbce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075501.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01075501 +RECORD_TITLE: Cyprodinil-TP-CGA-304076; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10755 +CH$NAME: Cyprodinil-TP-CGA-304076 +CH$NAME: 2-Anilino-6-cyclopropyl-4-methylpyrimidine-5-ol +CH$NAME: 2-anilino-4-cyclopropyl-6-methylpyrimidin-5-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1O)C2CC2)NC3=CC=CC=C3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-13(18)12(10-7-8-10)17-14(15-9)16-11-5-3-2-4-6-11/h2-6,10,18H,7-8H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971932 +CH$LINK: INCHIKEY XEFZMEARAKSJMJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047205 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.981 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-265724e8999a4b01cb5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 242.1285 C14H16N3O+ 1 242.1288 -1.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 242.1285 665420224 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075502.txt b/Eawag/MSBNK-Eawag-EQ01075502.txt new file mode 100644 index 0000000000..19a804c73c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075502.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01075502 +RECORD_TITLE: Cyprodinil-TP-CGA-304076; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10755 +CH$NAME: Cyprodinil-TP-CGA-304076 +CH$NAME: 2-Anilino-6-cyclopropyl-4-methylpyrimidine-5-ol +CH$NAME: 2-anilino-4-cyclopropyl-6-methylpyrimidin-5-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1O)C2CC2)NC3=CC=CC=C3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-13(18)12(10-7-8-10)17-14(15-9)16-11-5-3-2-4-6-11/h2-6,10,18H,7-8H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971932 +CH$LINK: INCHIKEY XEFZMEARAKSJMJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047205 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.981 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-265724e8999a4b01cb5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 242.1285 C14H16N3O+ 1 242.1288 -1.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 242.1285 609212544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075503.txt b/Eawag/MSBNK-Eawag-EQ01075503.txt new file mode 100644 index 0000000000..24aa643000 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075503.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01075503 +RECORD_TITLE: Cyprodinil-TP-CGA-304076; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10755 +CH$NAME: Cyprodinil-TP-CGA-304076 +CH$NAME: 2-Anilino-6-cyclopropyl-4-methylpyrimidine-5-ol +CH$NAME: 2-anilino-4-cyclopropyl-6-methylpyrimidin-5-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1O)C2CC2)NC3=CC=CC=C3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-13(18)12(10-7-8-10)17-14(15-9)16-11-5-3-2-4-6-11/h2-6,10,18H,7-8H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971932 +CH$LINK: INCHIKEY XEFZMEARAKSJMJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047205 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.981 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-e0ea0d66f08651001b5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0807 C6H10N+ 1 96.0808 -1.16 + 124.0756 C7H10NO+ 1 124.0757 -0.51 + 242.1284 C14H16N3O+ 1 242.1288 -1.53 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0807 15665759 29 + 124.0756 8646680 16 + 242.1284 533809024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075504.txt b/Eawag/MSBNK-Eawag-EQ01075504.txt new file mode 100644 index 0000000000..59d6875512 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075504.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01075504 +RECORD_TITLE: Cyprodinil-TP-CGA-304076; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10755 +CH$NAME: Cyprodinil-TP-CGA-304076 +CH$NAME: 2-Anilino-6-cyclopropyl-4-methylpyrimidine-5-ol +CH$NAME: 2-anilino-4-cyclopropyl-6-methylpyrimidin-5-ol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1O)C2CC2)NC3=CC=CC=C3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-13(18)12(10-7-8-10)17-14(15-9)16-11-5-3-2-4-6-11/h2-6,10,18H,7-8H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971932 +CH$LINK: INCHIKEY XEFZMEARAKSJMJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047205 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.981 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-4390000000-8b3b7abff568fb21e0c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.96 + 79.0541 C6H7+ 1 79.0542 -1.04 + 80.0493 C5H6N+ 1 80.0495 -2.21 + 81.0572 C5H7N+ 1 81.0573 -1.3 + 94.065 C6H8N+ 1 94.0651 -1.06 + 96.0806 C6H10N+ 1 96.0808 -1.32 + 104.0492 C7H6N+ 1 104.0495 -2.29 + 106.0651 C7H8N+ 1 106.0651 -0.1 + 110.06 C6H8NO+ 1 110.06 -0.16 + 124.0755 C7H10NO+ 1 124.0757 -1.43 + 139.0865 C7H11N2O+ 1 139.0866 -0.83 + 145.0394 C8H5N2O+ 1 145.0396 -1.64 + 149.0706 C8H9N2O+ 1 149.0709 -2.4 + 186.1023 C11H12N3+ 1 186.1026 -1.55 + 197.1073 C13H13N2+ 1 197.1073 0 + 226.0977 C13H12N3O+ 1 226.0975 0.73 + 242.1285 C14H16N3O+ 1 242.1288 -1.16 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0494 3918447.8 19 + 79.0541 23112676 115 + 80.0493 4437301.5 22 + 81.0572 11393439 56 + 94.065 17878552 89 + 96.0806 43756784 217 + 104.0492 7190021.5 35 + 106.0651 7591150.5 37 + 110.06 7097128.5 35 + 124.0755 18610314 92 + 139.0865 5255709 26 + 145.0394 2260691 11 + 149.0706 3324839.2 16 + 186.1023 6260790.5 31 + 197.1073 11951133 59 + 226.0977 7428652 36 + 242.1285 200581712 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075601.txt b/Eawag/MSBNK-Eawag-EQ01075601.txt new file mode 100644 index 0000000000..7a67f083b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075601.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01075601 +RECORD_TITLE: Cyprodinil-TP-CGA-275535; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10756 +CH$NAME: Cyprodinil-TP-CGA-275535 +CH$NAME: 3-[(4-Cyclopropyl-6-methyl-2-pyrimidinyl)amino]phenol +CH$NAME: 3-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC(=C3)O +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971930 +CH$LINK: INCHIKEY IGDCKQUNQPOPEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 62833259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.417 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-265724e8999a4b01cb5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 242.1285 C14H16N3O+ 1 242.1288 -1.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 242.1285 461030272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075602.txt b/Eawag/MSBNK-Eawag-EQ01075602.txt new file mode 100644 index 0000000000..a61ad2c8af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075602.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01075602 +RECORD_TITLE: Cyprodinil-TP-CGA-275535; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10756 +CH$NAME: Cyprodinil-TP-CGA-275535 +CH$NAME: 3-[(4-Cyclopropyl-6-methyl-2-pyrimidinyl)amino]phenol +CH$NAME: 3-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC(=C3)O +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971930 +CH$LINK: INCHIKEY IGDCKQUNQPOPEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 62833259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.417 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-265724e8999a4b01cb5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 242.1285 C14H16N3O+ 1 242.1288 -1.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 242.1285 518105408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075603.txt b/Eawag/MSBNK-Eawag-EQ01075603.txt new file mode 100644 index 0000000000..8c0c4bd5f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075603.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01075603 +RECORD_TITLE: Cyprodinil-TP-CGA-275535; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10756 +CH$NAME: Cyprodinil-TP-CGA-275535 +CH$NAME: 3-[(4-Cyclopropyl-6-methyl-2-pyrimidinyl)amino]phenol +CH$NAME: 3-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC(=C3)O +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971930 +CH$LINK: INCHIKEY IGDCKQUNQPOPEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 62833259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.417 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-a358e90b8e8e408a267f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0807 C7H10N+ 1 108.0808 -0.45 + 133.076 C8H9N2+ 1 133.076 -0.12 + 242.1284 C14H16N3O+ 1 242.1288 -1.53 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 108.0807 5201042.5 12 + 133.076 5685569 13 + 242.1284 429052256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075604.txt b/Eawag/MSBNK-Eawag-EQ01075604.txt new file mode 100644 index 0000000000..364b66a3f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075604.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01075604 +RECORD_TITLE: Cyprodinil-TP-CGA-275535; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10756 +CH$NAME: Cyprodinil-TP-CGA-275535 +CH$NAME: 3-[(4-Cyclopropyl-6-methyl-2-pyrimidinyl)amino]phenol +CH$NAME: 3-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC(=C3)O +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971930 +CH$LINK: INCHIKEY IGDCKQUNQPOPEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 62833259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.417 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0390000000-a2d014a28441cd1377bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.37 + 80.0495 C5H6N+ 1 80.0495 -0.2 + 92.0495 C6H6N+ 1 92.0495 -0.2 + 93.0572 C6H7N+ 1 93.0573 -1.57 + 106.0654 C7H8N+ 1 106.0651 2.42 + 108.0807 C7H10N+ 1 108.0808 -0.95 + 109.0757 C6H9N2+ 1 109.076 -2.59 + 110.0599 C6H8NO+ 1 110.06 -1.27 + 132.0681 C8H8N2+ 1 132.0682 -0.46 + 133.0759 C8H9N2+ 1 133.076 -1.26 + 135.0551 C7H7N2O+ 1 135.0553 -1.53 + 151.0862 C8H11N2O+ 1 151.0866 -2.86 + 159.0919 C10H11N2+ 1 159.0917 1.24 + 160.0754 C10H10NO+ 1 160.0757 -1.58 + 175.0863 C10H11N2O+ 1 175.0866 -1.72 + 200.0811 C11H10N3O+ 1 200.0818 -3.66 + 201.1021 C12H13N2O+ 1 201.1022 -0.84 + 214.1334 C13H16N3+ 1 214.1339 -2 + 226.0967 C13H12N3O+ 1 226.0975 -3.53 + 242.1285 C14H16N3O+ 1 242.1288 -1.16 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 67.0542 2283191.5 10 + 80.0495 2399099.2 11 + 92.0495 3648881.8 17 + 93.0572 8114930.5 39 + 106.0654 6027386.5 28 + 108.0807 22887206 110 + 109.0757 2875382 13 + 110.0599 12921339 62 + 132.0681 3023103 14 + 133.0759 18452530 88 + 135.0551 11233234 53 + 151.0862 2181337.5 10 + 159.0919 2765553.5 13 + 160.0754 6197801.5 29 + 175.0863 2398270 11 + 200.0811 2677610 12 + 201.1021 3494980.2 16 + 214.1334 8746401 42 + 226.0967 5311876 25 + 242.1285 207828528 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075605.txt b/Eawag/MSBNK-Eawag-EQ01075605.txt new file mode 100644 index 0000000000..a29cb081f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075605.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01075605 +RECORD_TITLE: Cyprodinil-TP-CGA-275535; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10756 +CH$NAME: Cyprodinil-TP-CGA-275535 +CH$NAME: 3-[(4-Cyclopropyl-6-methyl-2-pyrimidinyl)amino]phenol +CH$NAME: 3-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.1215121 +CH$SMILES: CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC(=C3)O +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85971930 +CH$LINK: INCHIKEY IGDCKQUNQPOPEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 62833259 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.417 min +MS$FOCUSED_ION: BASE_PEAK 242.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-5930000000-3db2fbcec30d4da6acc1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.08 + 67.0543 C5H7+ 1 67.0542 0.43 + 68.0494 C4H6N+ 1 68.0495 -0.73 + 79.0542 C6H7+ 1 79.0542 -0.17 + 80.0495 C5H6N+ 1 80.0495 0.37 + 81.0697 C6H9+ 1 81.0699 -1.62 + 82.0652 C5H8N+ 1 82.0651 0.88 + 91.0542 C7H7+ 1 91.0542 0 + 92.0494 C6H6N+ 1 92.0495 -0.94 + 93.0572 C6H7N+ 1 93.0573 -1.16 + 94.065 C6H8N+ 1 94.0651 -1.38 + 106.0651 C7H8N+ 1 106.0651 -0.03 + 108.0444 C6H6NO+ 1 108.0444 0.4 + 108.0807 C7H10N+ 1 108.0808 -1.02 + 109.0523 C6H7NO+ 1 109.0522 1.03 + 110.0599 C6H8NO+ 1 110.06 -1.47 + 116.0492 C8H6N+ 1 116.0495 -2.56 + 118.0524 C7H6N2+ 1 118.0525 -1.27 + 124.0754 C7H10NO+ 1 124.0757 -1.98 + 131.06 C8H7N2+ 1 131.0604 -2.67 + 132.0683 C8H8N2+ 1 132.0682 0.58 + 133.0759 C8H9N2+ 1 133.076 -1.15 + 135.055 C7H7N2O+ 1 135.0553 -1.86 + 148.0869 C8H10N3+ 1 148.0869 -0.3 + 151.0869 C8H11N2O+ 1 151.0866 1.89 + 159.0547 C9H7N2O+ 1 159.0553 -3.6 + 160.075 C10H10NO+ 1 160.0757 -4.06 + 161.0705 C9H9N2O+ 1 161.0709 -2.77 + 175.0859 C10H11N2O+ 1 175.0866 -3.72 + 200.082 C11H10N3O+ 1 200.0818 0.61 + 210.0783 C13H10N2O+ 1 210.0788 -2.2 + 225.1017 C14H13N2O+ 1 225.1022 -2.28 + 226.0972 C13H12N3O+ 1 226.0975 -1.1 + 242.1286 C14H16N3O+ 1 242.1288 -0.72 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 65.0385 6816417 183 + 67.0543 4276611.5 115 + 68.0494 2007910 54 + 79.0542 6229993 167 + 80.0495 4279948 115 + 81.0697 4207829 113 + 82.0652 1717495.1 46 + 91.0542 11207026 301 + 92.0494 10158791 273 + 93.0572 24824672 668 + 94.065 2312923.2 62 + 106.0651 12608137 339 + 108.0444 1997951.5 53 + 108.0807 23547036 633 + 109.0523 2301262.8 61 + 110.0599 14300411 385 + 116.0492 2191136.8 58 + 118.0524 9793768 263 + 124.0754 1893163.1 50 + 131.06 2363904.8 63 + 132.0683 6671509.5 179 + 133.0759 14967004 402 + 135.055 12192738 328 + 148.0869 2542502.2 68 + 151.0869 2859028.2 76 + 159.0547 3080153.8 82 + 160.075 3816932.8 102 + 161.0705 2211460.5 59 + 175.0859 2610936.2 70 + 200.082 1861977.9 50 + 210.0783 2691935.8 72 + 225.1017 2112206.8 56 + 226.0972 7984879.5 214 + 242.1286 37104636 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076001.txt b/Eawag/MSBNK-Eawag-EQ01076001.txt new file mode 100644 index 0000000000..1a61383453 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076001.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01076001 +RECORD_TITLE: Bromfenac; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10760 +CH$NAME: Bromfenac +CH$NAME: 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12BrNO3 +CH$EXACT_MASS: 333.0000553 +CH$SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O +CH$IUPAC: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) +CH$LINK: CAS 91714-94-2 +CH$LINK: CHEBI 240107 +CH$LINK: KEGG D07541 +CH$LINK: PUBCHEM CID:60726 +CH$LINK: INCHIKEY ZBPLOVFIXSTCRZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54730 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.875 min +MS$FOCUSED_ION: BASE_PEAK 334.007 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.0073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-ef95696c492bb1f857fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 288.0014 C14H11BrNO+ 1 288.0019 -1.51 + 315.9968 C15H11BrNO2+ 1 315.9968 -0.05 + 334.0073 C15H13BrNO3+ 1 334.0073 -0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 288.0014 2711030 26 + 315.9968 21702700 210 + 334.0073 102781272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076002.txt b/Eawag/MSBNK-Eawag-EQ01076002.txt new file mode 100644 index 0000000000..ca0be7696b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076002.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01076002 +RECORD_TITLE: Bromfenac; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10760 +CH$NAME: Bromfenac +CH$NAME: 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12BrNO3 +CH$EXACT_MASS: 333.0000553 +CH$SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O +CH$IUPAC: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) +CH$LINK: CAS 91714-94-2 +CH$LINK: CHEBI 240107 +CH$LINK: KEGG D07541 +CH$LINK: PUBCHEM CID:60726 +CH$LINK: INCHIKEY ZBPLOVFIXSTCRZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54730 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.875 min +MS$FOCUSED_ION: BASE_PEAK 334.007 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.0073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kr-0196000000-747ee6cb1482635fa43a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0393 C9H6NO2+ 1 160.0393 -0.1 + 182.9439 C7H4BrO+ 1 182.944 -0.81 + 288.0018 C14H11BrNO+ 1 288.0019 -0.14 + 315.9968 C15H11BrNO2+ 1 315.9968 0.05 + 334.0074 C15H13BrNO3+ 1 334.0073 0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 160.0393 1893144.8 30 + 182.9439 6062134.5 97 + 288.0018 62111788 999 + 315.9968 32239152 518 + 334.0074 10264824 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076003.txt b/Eawag/MSBNK-Eawag-EQ01076003.txt new file mode 100644 index 0000000000..96229fecf4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076003.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01076003 +RECORD_TITLE: Bromfenac; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10760 +CH$NAME: Bromfenac +CH$NAME: 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12BrNO3 +CH$EXACT_MASS: 333.0000553 +CH$SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O +CH$IUPAC: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) +CH$LINK: CAS 91714-94-2 +CH$LINK: CHEBI 240107 +CH$LINK: KEGG D07541 +CH$LINK: PUBCHEM CID:60726 +CH$LINK: INCHIKEY ZBPLOVFIXSTCRZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54730 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.875 min +MS$FOCUSED_ION: BASE_PEAK 334.007 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.0073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0190000000-1835e1e05dee82073c0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0444 C8H6NO+ 1 132.0444 0.27 + 150.0548 C8H8NO2+ 1 150.055 -1.12 + 160.0393 C9H6NO2+ 1 160.0393 -0.29 + 182.9439 C7H4BrO+ 1 182.944 -0.56 + 208.0754 C14H10NO+ 1 208.0757 -1.37 + 209.0835 C14H11NO+ 1 209.0835 0.11 + 288.0018 C14H11BrNO+ 1 288.0019 -0.35 + 315.9964 C15H11BrNO2+ 1 315.9968 -1.31 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 132.0444 4108859.2 41 + 150.0548 2095515.8 20 + 160.0393 2811359.8 28 + 182.9439 8414767 84 + 208.0754 1547086.1 15 + 209.0835 6034865 60 + 288.0018 99828936 999 + 315.9964 2611173.2 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076004.txt b/Eawag/MSBNK-Eawag-EQ01076004.txt new file mode 100644 index 0000000000..51d89e24ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076004.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01076004 +RECORD_TITLE: Bromfenac; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10760 +CH$NAME: Bromfenac +CH$NAME: 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12BrNO3 +CH$EXACT_MASS: 333.0000553 +CH$SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O +CH$IUPAC: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) +CH$LINK: CAS 91714-94-2 +CH$LINK: CHEBI 240107 +CH$LINK: KEGG D07541 +CH$LINK: PUBCHEM CID:60726 +CH$LINK: INCHIKEY ZBPLOVFIXSTCRZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54730 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.875 min +MS$FOCUSED_ION: BASE_PEAK 334.007 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.0073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053i-0490000000-0854d74aef4bdd9f918d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0443 C8H6NO+ 1 132.0444 -1 + 150.0548 C8H8NO2+ 1 150.055 -1.12 + 160.0393 C9H6NO2+ 1 160.0393 0.09 + 180.0805 C13H10N+ 1 180.0808 -1.53 + 208.0755 C14H10NO+ 1 208.0757 -0.71 + 209.0833 C14H11NO+ 1 209.0835 -0.99 + 288.0017 C14H11BrNO+ 1 288.0019 -0.45 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 132.0443 16852092 511 + 150.0548 6742599 204 + 160.0393 1705638 51 + 180.0805 3038009.5 92 + 208.0755 5822772.5 176 + 209.0833 16258883 493 + 288.0017 32931370 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076005.txt b/Eawag/MSBNK-Eawag-EQ01076005.txt new file mode 100644 index 0000000000..bc940e18c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076005.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01076005 +RECORD_TITLE: Bromfenac; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10760 +CH$NAME: Bromfenac +CH$NAME: 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H12BrNO3 +CH$EXACT_MASS: 333.0000553 +CH$SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O +CH$IUPAC: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) +CH$LINK: CAS 91714-94-2 +CH$LINK: CHEBI 240107 +CH$LINK: KEGG D07541 +CH$LINK: PUBCHEM CID:60726 +CH$LINK: INCHIKEY ZBPLOVFIXSTCRZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54730 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.875 min +MS$FOCUSED_ION: BASE_PEAK 334.007 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.0073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053r-0940000000-5645bbb50cbacb35066f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0491 C6H7O+ 1 95.0491 -0.81 + 104.0494 C7H6N+ 1 104.0495 -0.53 + 132.0443 C8H6NO+ 1 132.0444 -0.53 + 150.0549 C8H8NO2+ 1 150.055 -0.51 + 172.9597 C6H6BrO+ 1 172.9597 0.12 + 180.0807 C13H10N+ 1 180.0808 -0.43 + 181.0884 C13H11N+ 1 181.0886 -1.34 + 182.9441 C7H4BrO+ 1 182.944 0.28 + 208.0756 C14H10NO+ 1 208.0757 -0.56 + 209.0834 C14H11NO+ 1 209.0835 -0.4 + 286.9945 C14H10BrNO+ 1 286.994 1.71 + 288.0018 C14H11BrNO+ 1 288.0019 -0.03 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 95.0491 1425277.4 61 + 104.0494 11146597 478 + 132.0443 23254208 999 + 150.0549 7247577 311 + 172.9597 581424.1 24 + 180.0807 13878715 596 + 181.0884 3552547.5 152 + 182.9441 3469600 149 + 208.0756 9132810 392 + 209.0834 13492055 579 + 286.9945 1137964.5 48 + 288.0018 6602342.5 283 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076401.txt b/Eawag/MSBNK-Eawag-EQ01076401.txt new file mode 100644 index 0000000000..b9924fe3db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076401.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01076401 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-7e3d57142e545e8e2f75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 -0.22 + 202.0777 C16H10+ 1 202.0777 0.07 + 274.1801 C17H24NO2+ 1 274.1802 -0.29 + 292.1906 C17H26NO3+ 1 292.1907 -0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0808 43566608 93 + 202.0777 28588656 61 + 274.1801 96684056 208 + 292.1906 463364704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076402.txt b/Eawag/MSBNK-Eawag-EQ01076402.txt new file mode 100644 index 0000000000..1c6444f526 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076402.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01076402 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9180000000-ee254d626e573923c977 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.07 + 90.0912 C4H12NO+ 1 90.0913 -1.06 + 91.0541 C7H7+ 1 91.0542 -1.84 + 157.1011 C12H13+ 1 157.1012 -0.56 + 163.0753 C10H11O2+ 1 163.0754 -0.45 + 185.0958 C13H13O+ 1 185.0961 -1.57 + 202.0775 C16H10+ 1 202.0777 -1.14 + 229.1222 C15H17O2+ 1 229.1223 -0.59 + 274.1799 C17H24NO2+ 1 274.1802 -0.85 + 292.1905 C17H26NO3+ 1 292.1907 -0.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 72.0807 234518208 999 + 90.0912 27646198 117 + 91.0541 3775316 16 + 157.1011 27304782 116 + 163.0753 9707611 41 + 185.0958 3189372 13 + 202.0775 30478534 129 + 229.1222 21480276 91 + 274.1799 144771840 616 + 292.1905 44787944 190 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076403.txt b/Eawag/MSBNK-Eawag-EQ01076403.txt new file mode 100644 index 0000000000..62555313bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076403.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01076403 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9310000000-339713c7f051c9a08af6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.64 + 85.0648 C5H9O+ 1 85.0648 0.12 + 90.0913 C4H12NO+ 1 90.0913 -0.47 + 91.0541 C7H7+ 1 91.0542 -1 + 129.0699 C10H9+ 1 129.0699 -0.03 + 157.1011 C12H13+ 1 157.1012 -0.66 + 163.0752 C10H11O2+ 1 163.0754 -1.1 + 185.0962 C13H13O+ 1 185.0961 0.82 + 202.0777 C16H10+ 1 202.0777 0.22 + 229.1222 C15H17O2+ 1 229.1223 -0.39 + 274.18 C17H24NO2+ 1 274.1802 -0.4 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 72.0807 226205104 999 + 85.0648 5994002 26 + 90.0913 30903808 136 + 91.0541 20605538 91 + 129.0699 22633196 99 + 157.1011 59169544 261 + 163.0752 13117631 57 + 185.0962 2675239 11 + 202.0777 33293628 147 + 229.1222 19521008 86 + 274.18 9070674 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076404.txt b/Eawag/MSBNK-Eawag-EQ01076404.txt new file mode 100644 index 0000000000..9e6ba19a30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076404.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01076404 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9300000000-087ae16c43f7e733d283 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.2 + 70.0651 C4H8N+ 1 70.0651 0.24 + 72.0807 C4H10N+ 1 72.0808 -0.64 + 79.0542 C6H7+ 1 79.0542 -0.56 + 85.0647 C5H9O+ 1 85.0648 -0.87 + 90.0913 C4H12NO+ 1 90.0913 -0.38 + 91.0542 C7H7+ 1 91.0542 -0.67 + 107.0494 C7H7O+ 1 107.0491 2.74 + 115.0541 C9H7+ 1 115.0542 -0.81 + 129.0698 C10H9+ 1 129.0699 -0.5 + 157.1011 C12H13+ 1 157.1012 -0.46 + 163.0751 C10H11O2+ 1 163.0754 -1.38 + 202.0776 C16H10+ 1 202.0777 -0.31 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 67.0542 7998465 33 + 70.0651 5563284 23 + 72.0807 236491648 999 + 79.0542 3193189.5 13 + 85.0647 15195467 64 + 90.0913 29626868 125 + 91.0542 56524032 238 + 107.0494 2817504 11 + 115.0541 6217961 26 + 129.0698 65538712 276 + 157.1011 44990612 190 + 163.0751 12672299 53 + 202.0776 28790526 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076405.txt b/Eawag/MSBNK-Eawag-EQ01076405.txt new file mode 100644 index 0000000000..eb8ffd08ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076405.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01076405 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9200000000-d8b77295e85df91c6d82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0573 C3H7N+ 1 57.0573 -0.51 + 67.0542 C5H7+ 1 67.0542 -0.03 + 70.0652 C4H8N+ 1 70.0651 0.68 + 72.0808 C4H10N+ 1 72.0808 -0.11 + 79.0541 C6H7+ 1 79.0542 -1.04 + 85.0648 C5H9O+ 1 85.0648 0.39 + 90.0913 C4H12NO+ 1 90.0913 -0.47 + 91.0542 C7H7+ 1 91.0542 0.09 + 107.049 C7H7O+ 1 107.0491 -1.04 + 115.0543 C9H7+ 1 115.0542 0.71 + 129.0699 C10H9+ 1 129.0699 0.09 + 142.0772 C11H10+ 1 142.0777 -3.4 + 157.101 C12H13+ 1 157.1012 -1.44 + 163.075 C10H11O2+ 1 163.0754 -1.94 + 202.0777 C16H10+ 1 202.0777 -0.23 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0573 2509960.8 14 + 67.0542 12911072 74 + 70.0652 8511048 49 + 72.0808 172222064 999 + 79.0541 6518012.5 37 + 85.0648 14420284 83 + 90.0913 17182058 99 + 91.0542 81985944 475 + 107.049 3429456.8 19 + 115.0543 10965671 63 + 129.0699 59559560 345 + 142.0772 4935428.5 28 + 157.101 12674180 73 + 163.075 4728910 27 + 202.0777 29235462 169 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076406.txt b/Eawag/MSBNK-Eawag-EQ01076406.txt new file mode 100644 index 0000000000..9055a860e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076406.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01076406 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dl-9110000000-eedbb0f9ec3948d7df2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.53 + 57.0573 C3H7N+ 1 57.0573 -0.51 + 57.0699 C4H9+ 1 57.0699 0.85 + 67.0542 C5H7+ 1 67.0542 -0.48 + 70.0651 C4H8N+ 1 70.0651 0.14 + 72.0808 C4H10N+ 1 72.0808 -0.22 + 79.0544 C6H7+ 1 79.0542 1.66 + 85.0647 C5H9O+ 1 85.0648 -0.69 + 90.0914 C4H12NO+ 1 90.0913 0.46 + 91.0542 C7H7+ 1 91.0542 -0.25 + 107.0494 C7H7O+ 1 107.0491 1.95 + 115.054 C9H7+ 1 115.0542 -1.74 + 116.0622 C9H8+ 1 116.0621 1.49 + 129.0699 C10H9+ 1 129.0699 -0.15 + 142.0779 C11H10+ 1 142.0777 1.11 + 202.0777 C16H10+ 1 202.0777 0.07 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 2071529.2 15 + 57.0573 4036904.8 30 + 57.0699 2581716.8 19 + 67.0542 17646322 134 + 70.0651 11624228 88 + 72.0808 131268456 999 + 79.0544 8063282.5 61 + 85.0647 8768266 66 + 90.0914 8077671.5 61 + 91.0542 82488008 627 + 107.0494 2793895.5 21 + 115.054 9940800 75 + 116.0622 2187272 16 + 129.0699 40086980 305 + 142.0779 5083424 38 + 202.0777 32975218 250 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076407.txt b/Eawag/MSBNK-Eawag-EQ01076407.txt new file mode 100644 index 0000000000..28e7eb9c27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076407.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01076407 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-9110000000-6dcb1661f0b3a536e949 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.32 + 57.0573 C3H7N+ 1 57.0573 -0.11 + 57.0699 C4H9+ 1 57.0699 0.71 + 65.0385 C5H5+ 1 65.0386 -0.84 + 67.0542 C5H7+ 1 67.0542 -0.94 + 70.0651 C4H8N+ 1 70.0651 -0.3 + 72.0807 C4H10N+ 1 72.0808 -0.64 + 79.0542 C6H7+ 1 79.0542 -0.36 + 85.0647 C5H9O+ 1 85.0648 -0.69 + 91.0542 C7H7+ 1 91.0542 -0.75 + 95.0494 C6H7O+ 1 95.0491 2.97 + 115.0542 C9H7+ 1 115.0542 -0.48 + 116.0622 C9H8+ 1 116.0621 1.16 + 128.0621 C10H8+ 1 128.0621 0.09 + 129.0696 C10H9+ 1 129.0699 -1.92 + 142.0778 C11H10+ 1 142.0777 0.68 + 202.0777 C16H10+ 1 202.0777 0.07 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.0495 7123866.5 69 + 57.0573 7191307 70 + 57.0699 3705234.2 36 + 65.0385 10661889 104 + 67.0542 21135134 207 + 70.0651 17758612 174 + 72.0807 67836040 665 + 79.0542 10609847 104 + 85.0647 4220242.5 41 + 91.0542 101858568 999 + 95.0494 2535854 24 + 115.0542 9574936 93 + 116.0622 4080241 40 + 128.0621 12602060 123 + 129.0696 15501168 152 + 142.0778 3442648 33 + 202.0777 30548716 299 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076408.txt b/Eawag/MSBNK-Eawag-EQ01076408.txt new file mode 100644 index 0000000000..fc8964fc9c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076408.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01076408 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-9110000000-354b4c934394ecd9895d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.49 + 57.0572 C3H7N+ 1 57.0573 -1.11 + 57.0699 C4H9+ 1 57.0699 0.24 + 65.0385 C5H5+ 1 65.0386 -0.49 + 67.0542 C5H7+ 1 67.0542 0.2 + 70.0651 C4H8N+ 1 70.0651 -0.95 + 72.0807 C4H10N+ 1 72.0808 -0.85 + 77.0387 C6H5+ 1 77.0386 0.96 + 79.0541 C6H7+ 1 79.0542 -1.91 + 91.0542 C7H7+ 1 91.0542 -0.42 + 95.0492 C6H7O+ 1 95.0491 0.24 + 115.0541 C9H7+ 1 115.0542 -1.41 + 127.054 C10H7+ 1 127.0542 -1.58 + 128.0617 C10H8+ 1 128.0621 -2.41 + 129.07 C10H9+ 1 129.0699 0.92 + 141.0703 C11H9+ 1 141.0699 3.07 + 202.0777 C16H10+ 1 202.0777 -0.16 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.0494 11165713 150 + 57.0572 6005427 80 + 57.0699 2038465.4 27 + 65.0385 30657092 412 + 67.0542 12175865 163 + 70.0651 11016180 148 + 72.0807 19288446 259 + 77.0387 2391373.5 32 + 79.0541 6450126 86 + 91.0542 74247440 999 + 95.0492 5619994.5 75 + 115.0541 8377587 112 + 127.054 1776028.6 23 + 128.0617 14656952 197 + 129.07 3261222.8 43 + 141.0703 2981300.8 40 + 202.0777 28923062 389 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076409.txt b/Eawag/MSBNK-Eawag-EQ01076409.txt new file mode 100644 index 0000000000..fcf7cb29ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076409.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01076409 +RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10764 +CH$NAME: Cyclopentolate +CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H25NO3 +CH$EXACT_MASS: 291.1834437 +CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O +CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 +CH$LINK: CAS 512-15-2 +CH$LINK: CHEBI 4024 +CH$LINK: KEGG C06932 +CH$LINK: PUBCHEM CID:2905 +CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2802 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.922 min +MS$FOCUSED_ION: BASE_PEAK 292.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gbc-9120000000-30c0fb9f9e359d8ef1de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.13 + 53.0387 C4H5+ 1 53.0386 3.17 + 56.0495 C3H6N+ 1 56.0495 -0.09 + 57.0575 C3H7N+ 1 57.0573 2.77 + 65.0386 C5H5+ 1 65.0386 -0.14 + 67.0543 C5H7+ 1 67.0542 0.77 + 70.0652 C4H8N+ 1 70.0651 1.66 + 72.0807 C4H10N+ 1 72.0808 -1.17 + 77.0387 C6H5+ 1 77.0386 1.26 + 79.0543 C6H7+ 1 79.0542 0.7 + 91.0542 C7H7+ 1 91.0542 0.09 + 95.049 C6H7O+ 1 95.0491 -1.69 + 115.0542 C9H7+ 1 115.0542 -0.48 + 128.062 C10H8+ 1 128.0621 -0.03 + 202.0776 C16H10+ 1 202.0777 -0.38 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 5298256.5 146 + 53.0387 2175477.2 60 + 56.0495 10128823 279 + 57.0575 3449323.5 95 + 65.0386 36184852 999 + 67.0543 5505655 152 + 70.0652 3424593.2 94 + 72.0807 4978886.5 137 + 77.0387 3755600.5 103 + 79.0543 2657879.2 73 + 91.0542 33854140 934 + 95.049 5804473 160 + 115.0542 9261368 255 + 128.062 9807462 270 + 202.0776 28841286 796 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076601.txt b/Eawag/MSBNK-Eawag-EQ01076601.txt new file mode 100644 index 0000000000..b1b0718fff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076601.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01076601 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-e5561cce1f16f64b7f66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 209.1282 C11H17N2O2+ 1 209.1285 -1.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 209.1282 553842816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076602.txt b/Eawag/MSBNK-Eawag-EQ01076602.txt new file mode 100644 index 0000000000..635d65558c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076602.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01076602 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-e5561cce1f16f64b7f66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 209.1282 C11H17N2O2+ 1 209.1285 -1.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 209.1282 631820288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076603.txt b/Eawag/MSBNK-Eawag-EQ01076603.txt new file mode 100644 index 0000000000..06be954786 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076603.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01076603 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-17e4a020aee1390d9f53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0603 C5H7N2+ 1 95.0604 -1.08 + 96.0682 C5H8N2+ 1 96.0682 -0.41 + 121.0757 C7H9N2+ 1 121.076 -2.76 + 163.1229 C10H15N2+ 1 163.123 -0.7 + 209.1282 C11H17N2O2+ 1 209.1285 -1.36 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 95.0603 18972744 56 + 96.0682 7599987 22 + 121.0757 4417952 13 + 163.1229 23855112 70 + 209.1282 336241056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076604.txt b/Eawag/MSBNK-Eawag-EQ01076604.txt new file mode 100644 index 0000000000..88a78fbc75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076604.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01076604 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4j-7590000000-d78b53807a4bd9a4abd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0651 C6H8N+ 1 94.0651 -0.33 + 95.0603 C5H7N2+ 1 95.0604 -0.36 + 95.0729 C6H9N+ 1 95.073 -0.79 + 96.0681 C5H8N2+ 1 96.0682 -0.57 + 109.0761 C6H9N2+ 1 109.076 0.91 + 121.0759 C7H9N2+ 1 121.076 -0.93 + 122.0839 C7H10N2+ 1 122.0838 0.01 + 122.0964 C8H12N+ 1 122.0964 -0.02 + 123.0918 C7H11N2+ 1 123.0917 0.69 + 133.0754 C8H9N2+ 1 133.076 -4.7 + 134.0837 C8H10N2+ 1 134.0838 -1.15 + 135.0916 C8H11N2+ 1 135.0917 -0.8 + 136.1116 C9H14N+ 1 136.1121 -3.29 + 148.0992 C9H12N2+ 1 148.0995 -1.76 + 163.1229 C10H15N2+ 1 163.123 -0.7 + 191.1177 C11H15N2O+ 1 191.1179 -1.19 + 209.1283 C11H17N2O2+ 1 209.1285 -0.7 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 94.0651 3710708 24 + 95.0603 63810752 425 + 95.0729 3295715 21 + 96.0681 50841428 338 + 109.0761 5728867.5 38 + 121.0759 15392272 102 + 122.0839 5116116.5 34 + 122.0964 6161799.5 41 + 123.0918 1627686.6 10 + 133.0754 1602030.5 10 + 134.0837 1929817.2 12 + 135.0916 4665898 31 + 136.1116 2440614.2 16 + 148.0992 2266874.2 15 + 163.1229 38993384 259 + 191.1177 2750102 18 + 209.1283 149950384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076605.txt b/Eawag/MSBNK-Eawag-EQ01076605.txt new file mode 100644 index 0000000000..2cc22f6b9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076605.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01076605 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9310000000-2214350c9b76380ad58e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.69 + 80.0495 C5H6N+ 1 80.0495 -0.3 + 81.0574 C5H7N+ 1 81.0573 1.8 + 83.0603 C4H7N2+ 1 83.0604 -0.63 + 94.0652 C6H8N+ 1 94.0651 1.13 + 95.0604 C5H7N2+ 1 95.0604 0.05 + 95.073 C6H9N+ 1 95.073 0.1 + 96.0682 C5H8N2+ 1 96.0682 -0.1 + 97.076 C5H9N2+ 1 97.076 0.15 + 107.0729 C7H9N+ 1 107.073 -0.03 + 109.076 C6H9N2+ 1 109.076 -0.21 + 121.0761 C7H9N2+ 1 121.076 0.45 + 122.084 C7H10N2+ 1 122.0838 1.2 + 122.0965 C8H12N+ 1 122.0964 0.67 + 123.0913 C7H11N2+ 1 123.0917 -2.97 + 134.0839 C8H10N2+ 1 134.0838 0.45 + 135.0915 C8H11N2+ 1 135.0917 -1.25 + 136.1119 C9H14N+ 1 136.1121 -1.6 + 147.0917 C9H11N2+ 1 147.0917 0.09 + 148.0997 C9H12N2+ 1 148.0995 1.13 + 151.1228 C9H15N2+ 1 151.123 -0.9 + 163.123 C10H15N2+ 1 163.123 -0.14 + 209.1285 C11H17N2O2+ 1 209.1285 0.02 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0543 2736891 24 + 80.0495 2311893.5 20 + 81.0574 1158535.6 10 + 83.0603 2567694.8 22 + 94.0652 5864309.5 52 + 95.0604 87196616 774 + 95.073 5208630 46 + 96.0682 112509040 999 + 97.076 3675952.8 32 + 107.0729 1647769.4 14 + 109.076 7263455.5 64 + 121.0761 15811915 140 + 122.084 3787167.2 33 + 122.0965 6456766.5 57 + 123.0913 3118886.2 27 + 134.0839 3636638.8 32 + 135.0915 6216378.5 55 + 136.1119 1762538.6 15 + 147.0917 2580936.5 22 + 148.0997 2117498.8 18 + 151.1228 3255778.5 28 + 163.123 17755898 157 + 209.1285 35503608 315 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076606.txt b/Eawag/MSBNK-Eawag-EQ01076606.txt new file mode 100644 index 0000000000..b419481875 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076606.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01076606 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9100000000-490dcb1b83b6192a3b0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.6 + 55.0416 C3H5N+ 1 55.0417 -0.27 + 55.0542 C4H7+ 1 55.0542 -0.53 + 68.0495 C4H6N+ 1 68.0495 0.05 + 80.0494 C5H6N+ 1 80.0495 -0.68 + 81.0448 C4H5N2+ 1 81.0447 0.42 + 83.0601 C4H7N2+ 1 83.0604 -3.29 + 94.0651 C6H8N+ 1 94.0651 -0.24 + 95.0603 C5H7N2+ 1 95.0604 -0.36 + 96.0682 C5H8N2+ 1 96.0682 -0.49 + 97.076 C5H9N2+ 1 97.076 0.23 + 107.0729 C7H9N+ 1 107.073 -0.45 + 109.0759 C6H9N2+ 1 109.076 -0.98 + 121.0759 C7H9N2+ 1 121.076 -0.62 + 122.0839 C7H10N2+ 1 122.0838 0.13 + 122.0962 C8H12N+ 1 122.0964 -1.51 + 123.0916 C7H11N2+ 1 123.0917 -0.55 + 133.0762 C8H9N2+ 1 133.076 1.14 + 134.0838 C8H10N2+ 1 134.0838 -0.12 + 135.0916 C8H11N2+ 1 135.0917 -0.23 + 147.0913 C9H11N2+ 1 147.0917 -2.6 + 163.1232 C10H15N2+ 1 163.123 1.35 + 209.1282 C11H17N2O2+ 1 209.1285 -1.14 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 54.0338 3655070.8 26 + 55.0416 1796689.8 13 + 55.0542 3237622.5 23 + 68.0495 6971961.5 51 + 80.0494 2818846.8 20 + 81.0448 5184180 38 + 83.0601 2522646.5 18 + 94.0651 6043839 44 + 95.0603 107572656 792 + 96.0682 135528960 999 + 97.076 2536304 18 + 107.0729 1974062.6 14 + 109.0759 5307722.5 39 + 121.0759 14021298 103 + 122.0839 3284797.8 24 + 122.0962 1799602.1 13 + 123.0916 4812394 35 + 133.0762 4140394.5 30 + 134.0838 2722461.5 20 + 135.0916 5362476.5 39 + 147.0913 2693440 19 + 163.1232 4691484 34 + 209.1282 4924407.5 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076607.txt b/Eawag/MSBNK-Eawag-EQ01076607.txt new file mode 100644 index 0000000000..de1176e1ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076607.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01076607 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-808efc4926199e1c3e10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.46 + 55.0416 C3H5N+ 1 55.0417 -0.75 + 55.0542 C4H7+ 1 55.0542 0.16 + 56.0494 C3H6N+ 1 56.0495 -2.13 + 67.0542 C5H7+ 1 67.0542 -0.6 + 68.0494 C4H6N+ 1 68.0495 -0.62 + 80.0495 C5H6N+ 1 80.0495 -0.01 + 81.0447 C4H5N2+ 1 81.0447 -0.23 + 83.0604 C4H7N2+ 1 83.0604 -0.17 + 94.0652 C6H8N+ 1 94.0651 0.97 + 95.0603 C5H7N2+ 1 95.0604 -0.68 + 96.0682 C5H8N2+ 1 96.0682 -0.49 + 109.0761 C6H9N2+ 1 109.076 0.84 + 121.076 C7H9N2+ 1 121.076 -0.05 + 135.0918 C8H11N2+ 1 135.0917 1.23 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 54.0338 14770843 113 + 55.0416 5962084.5 45 + 55.0542 2110758.2 16 + 56.0494 1852120.5 14 + 67.0542 1535421.6 11 + 68.0494 28868394 221 + 80.0495 4445554 34 + 81.0447 15464681 118 + 83.0604 2971242.2 22 + 94.0652 5378264 41 + 95.0603 130372688 999 + 96.0682 65538836 502 + 109.0761 2559784.8 19 + 121.076 6202472 47 + 135.0918 2520775.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076608.txt b/Eawag/MSBNK-Eawag-EQ01076608.txt new file mode 100644 index 0000000000..322e55efde --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076608.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01076608 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-e60b92c008d04beb946c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.22 + 54.0338 C3H4N+ 1 54.0338 -0.11 + 55.0416 C3H5N+ 1 55.0417 -0.82 + 55.0543 C4H7+ 1 55.0542 0.79 + 56.0493 C3H6N+ 1 56.0495 -2.74 + 67.0541 C5H7+ 1 67.0542 -2.19 + 68.0494 C4H6N+ 1 68.0495 -0.4 + 80.0496 C5H6N+ 1 80.0495 1.32 + 81.0447 C4H5N2+ 1 81.0447 -0.23 + 94.0652 C6H8N+ 1 94.0651 0.73 + 95.0603 C5H7N2+ 1 95.0604 -0.28 + 96.0682 C5H8N2+ 1 96.0682 -0.41 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0385 2379115.8 24 + 54.0338 23747152 249 + 55.0416 6467854.5 67 + 55.0543 1444903.5 15 + 56.0493 1047718.7 10 + 67.0541 1206230 12 + 68.0494 37221716 390 + 80.0496 3395784.8 35 + 81.0447 17236126 180 + 94.0652 2653485.8 27 + 95.0603 95176048 999 + 96.0682 15264542 160 +// diff --git a/Eawag/MSBNK-Eawag-EQ01076609.txt b/Eawag/MSBNK-Eawag-EQ01076609.txt new file mode 100644 index 0000000000..45b8bd1a93 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01076609.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01076609 +RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10766 +CH$NAME: Pilocarpine +CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H16N2O2 +CH$EXACT_MASS: 208.1211778 +CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C +CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 +CH$LINK: CAS 54-71-7 +CH$LINK: CHEBI 39460 +CH$LINK: PUBCHEM CID:5910 +CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4653 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min +MS$FOCUSED_ION: BASE_PEAK 209.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fr2-9000000000-d98197a9f7951b7660ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1 + 54.0338 C3H4N+ 1 54.0338 -0.32 + 55.0417 C3H5N+ 1 55.0417 0.91 + 67.0419 C4H5N+ 1 67.0417 3.2 + 68.0495 C4H6N+ 1 68.0495 -0.28 + 80.0497 C5H6N+ 1 80.0495 2.56 + 81.0447 C4H5N2+ 1 81.0447 -0.42 + 94.0652 C6H8N+ 1 94.0651 0.65 + 95.0604 C5H7N2+ 1 95.0604 -0.12 + 96.0681 C5H8N2+ 1 96.0682 -0.89 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0385 2332875 55 + 54.0338 21596454 517 + 55.0417 3579913.8 85 + 67.0419 801025.1 19 + 68.0495 23117956 553 + 80.0497 1981240.8 47 + 81.0447 11248662 269 + 94.0652 676784.9 16 + 95.0604 41723060 999 + 96.0681 2335092.8 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077101.txt b/Eawag/MSBNK-Eawag-EQ01077101.txt new file mode 100644 index 0000000000..0d956e5662 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077101.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01077101 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0019000000-8345dde08f7ae8f3bad7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.9881 C8H7O2S2+ 2 198.9882 -0.54 + 202.0776 C8H14N2O2S+ 1 202.0771 2.69 + 216.0146 C8H10NO2S2+ 1 216.0147 -0.86 + 279.9767 C8H10NO4S3+ 1 279.9766 0.13 + 325.0345 C10H17N2O4S3+ 1 325.0345 -0.1 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 198.9881 1384462 16 + 202.0776 5419530 63 + 216.0146 2575300.8 30 + 279.9767 5190722.5 60 + 325.0345 85641352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077102.txt b/Eawag/MSBNK-Eawag-EQ01077102.txt new file mode 100644 index 0000000000..b29e3e7e9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077102.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01077102 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0981000000-cc6e5050449b8b448044 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0262 C8H7S+ 2 135.0263 -0.4 + 136.0344 C8H8S+ 1 136.0341 1.96 + 151.0211 C8H7OS+ 2 151.0212 -0.58 + 198.9881 C8H7O2S2+ 2 198.9882 -0.47 + 202.0777 C8H14N2O2S+ 1 202.0771 2.99 + 215.0067 C8H9NO2S2+ 1 215.0069 -0.87 + 216.0146 C8H10NO2S2+ 1 216.0147 -0.79 + 235.9503 C6H6NO3S3+ 1 235.9504 -0.64 + 279.9765 C8H10NO4S3+ 1 279.9766 -0.52 + 325.0348 C10H17N2O4S3+ 1 325.0345 0.84 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 135.0262 2575437.2 90 + 136.0344 1558017.8 54 + 151.0211 2700930 95 + 198.9881 28357326 999 + 202.0777 5857491 206 + 215.0067 2075478.5 73 + 216.0146 13983188 492 + 235.9503 6201750.5 218 + 279.9765 4206152 148 + 325.0348 7325091.5 258 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077103.txt b/Eawag/MSBNK-Eawag-EQ01077103.txt new file mode 100644 index 0000000000..948ed6a39e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077103.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01077103 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f7a-0930000000-e1512486bebb9d36ceb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0544 C6H7+ 1 79.0542 2.05 + 91.0543 C7H7+ 1 91.0542 1.01 + 95.0495 C6H7O+ 1 95.0491 3.77 + 97.011 C5H5S+ 1 97.0106 3.94 + 123.0266 C7H7S+ 1 123.0263 2.68 + 135.0263 C8H7S+ 2 135.0263 -0.28 + 136.0341 C8H8S+ 2 136.0341 -0.51 + 151.0212 C8H7OS+ 2 151.0212 0.02 + 153.9909 C7H6S2+ 1 153.9905 2.16 + 154.9623 C6H3OS2+ 1 154.962 1.82 + 155.9697 C6H4OS2+ 1 155.9698 -0.72 + 198.9883 C8H7O2S2+ 2 198.9882 0.38 + 202.0777 C8H14N2O2S+ 1 202.0771 3.37 + 202.929 C6H3O2S3+ 1 202.929 0.17 + 215.0068 C8H9NO2S2+ 1 215.0069 -0.37 + 216.0148 C8H10NO2S2+ 1 216.0147 0.34 + 218.9475 C6H5NO2S3+ 1 218.9477 -0.69 + 235.9504 C6H6NO3S3+ 1 235.9504 -0.31 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.0544 646825.7 35 + 91.0543 937842.9 51 + 95.0495 375404 20 + 97.011 240212 13 + 123.0266 377012.9 20 + 135.0263 15038591 827 + 136.0341 5701844.5 313 + 151.0212 14959816 822 + 153.9909 517990.8 28 + 154.9623 672066.9 36 + 155.9697 1198169.1 65 + 198.9883 18164202 999 + 202.0777 5594929 307 + 202.929 477892.8 26 + 215.0068 4577542.5 251 + 216.0148 2833475.2 155 + 218.9475 1269373.4 69 + 235.9504 7749759 426 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077104.txt b/Eawag/MSBNK-Eawag-EQ01077104.txt new file mode 100644 index 0000000000..4b1345edf8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077104.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01077104 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f79-1920000000-d05679c64a7de65b04c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.36 + 91.0543 C7H7+ 1 91.0542 0.42 + 123.0264 C7H7S+ 1 123.0263 0.82 + 134.0183 C8H6S+ 2 134.0185 -1.31 + 135.0262 C8H7S+ 2 135.0263 -0.4 + 136.0341 C8H8S+ 2 136.0341 -0.4 + 151.0212 C8H7OS+ 2 151.0212 -0.38 + 153.0367 C8H9OS+ 2 153.0369 -1.06 + 154.9621 C6H3OS2+ 1 154.962 1.03 + 155.9696 C6H4OS2+ 1 155.9698 -1.21 + 198.9882 C8H7O2S2+ 2 198.9882 -0.08 + 202.0777 C8H14N2O2S+ 1 202.0771 3.37 + 215.0071 C8H9NO2S2+ 1 215.0069 0.98 + 218.9477 C6H5NO2S3+ 1 218.9477 0.01 + 235.9507 C6H6NO3S3+ 1 235.9504 1.17 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 79.0542 1034337.7 50 + 91.0543 5401119.5 261 + 123.0264 1860097.6 90 + 134.0183 1754269.6 84 + 135.0262 20633840 999 + 136.0341 5947770.5 287 + 151.0212 12813602 620 + 153.0367 478035.3 23 + 154.9621 1010978.8 48 + 155.9696 2338165.5 113 + 198.9882 1924438.8 93 + 202.0777 6259784 303 + 215.0071 1657618.8 80 + 218.9477 4215105.5 204 + 235.9507 1863690.6 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077105.txt b/Eawag/MSBNK-Eawag-EQ01077105.txt new file mode 100644 index 0000000000..2f63101968 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077105.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01077105 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000l-2910000000-6129737fd17a01078b69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.51 + 84.0027 C4H4S+ 1 84.0028 -1.12 + 91.0542 C7H7+ 1 91.0542 0 + 94.9952 C5H3S+ 1 94.995 2.14 + 102.0464 C8H6+ 1 102.0464 0.25 + 121.0108 C7H5S+ 1 121.0106 1.03 + 123.0263 C7H7S+ 1 123.0263 -0.3 + 127.9748 C5H4S2+ 1 127.9749 -0.86 + 134.0185 C8H6S+ 1 134.0185 0.29 + 135.0262 C8H7S+ 2 135.0263 -0.4 + 136.034 C8H8S+ 2 136.0341 -0.62 + 138.9666 C6H3S2+ 1 138.9671 -3.15 + 151.0212 C8H7OS+ 2 151.0212 0.02 + 154.962 C6H3OS2+ 1 154.962 0.15 + 154.986 C6H5NS2+ 2 154.9858 1.19 + 155.9697 C6H4OS2+ 1 155.9698 -0.43 + 202.0777 C8H14N2O2S+ 1 202.0771 2.99 + 215.0074 C8H9NO2S2+ 1 215.0069 2.32 + 218.9477 C6H5NO2S3+ 1 218.9477 0.22 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 79.0543 782726.5 32 + 84.0027 300479.6 12 + 91.0542 15911755 659 + 94.9952 351059.8 14 + 102.0464 676687.4 28 + 121.0108 359050.8 14 + 123.0263 4107576.2 170 + 127.9748 629310.2 26 + 134.0185 6217653.5 257 + 135.0262 24100776 999 + 136.034 4306176 178 + 138.9666 371919.2 15 + 151.0212 8078145.5 334 + 154.962 1069954.2 44 + 154.986 694903.2 28 + 155.9697 2573801 106 + 202.0777 5615870.5 232 + 215.0074 279748.9 11 + 218.9477 3937623.5 163 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077106.txt b/Eawag/MSBNK-Eawag-EQ01077106.txt new file mode 100644 index 0000000000..596ace9cd7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077106.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ01077106 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000f-6910000000-5e71eda5050e40afe735 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.86 + 63.9851 H2NOS+ 1 63.9852 -0.54 + 65.0385 C5H5+ 1 65.0386 -0.84 + 68.9793 C3HS+ 1 68.9793 -0.29 + 70.9949 C3H3S+ 1 70.995 -1.28 + 79.0544 C6H7+ 1 79.0542 1.66 + 84.0027 C4H4S+ 1 84.0028 -1.85 + 91.0542 C7H7+ 1 91.0542 0.17 + 94.995 C5H3S+ 1 94.995 -0.11 + 102.0466 C8H6+ 1 102.0464 1.67 + 121.0108 C7H5S+ 1 121.0106 1.53 + 123.0262 C7H7S+ 1 123.0263 -0.55 + 126.9672 C5H3S2+ 1 126.9671 1.06 + 127.9748 C5H4S2+ 1 127.9749 -0.86 + 134.0184 C8H6S+ 2 134.0185 -0.17 + 135.0263 C8H7S+ 2 135.0263 -0.28 + 136.0342 C8H8S+ 1 136.0341 0.5 + 138.967 C6H3S2+ 1 138.9671 -0.84 + 151.0212 C8H7OS+ 2 151.0212 0.02 + 152.9828 C7H5S2+ 1 152.9827 0.77 + 154.962 C6H3OS2+ 1 154.962 0.05 + 154.9856 C6H5NS2+ 1 154.9858 -0.97 + 155.9699 C6H4OS2+ 1 155.9698 0.45 + 202.0779 C8H14N2O2S+ 1 202.0771 4.12 + 202.9286 C6H3O2S3+ 1 202.929 -1.79 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0178 328321.9 14 + 63.9851 396731.4 17 + 65.0385 609649.9 26 + 68.9793 343709.5 14 + 70.9949 465027.5 19 + 79.0544 1250223.2 53 + 84.0027 774388.4 33 + 91.0542 23239864 999 + 94.995 901535.4 38 + 102.0466 1539162.1 66 + 121.0108 681742.4 29 + 123.0262 3842820.8 165 + 126.9672 1287598.2 55 + 127.9748 709416.9 30 + 134.0184 8182224.5 351 + 135.0263 15190408 652 + 136.0342 1717705.9 73 + 138.967 967525.9 41 + 151.0212 3008365.8 129 + 152.9828 595093.4 25 + 154.962 1562096 67 + 154.9856 794893.9 34 + 155.9699 1031400.8 44 + 202.0779 5694498 244 + 202.9286 1548607.9 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077107.txt b/Eawag/MSBNK-Eawag-EQ01077107.txt new file mode 100644 index 0000000000..53b99f5677 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077107.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01077107 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9510000000-f777ab0f8a3b962581b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.36 + 63.9852 H2NOS+ 1 63.9852 1.07 + 65.0386 C5H5+ 1 65.0386 0.56 + 68.9793 C3HS+ 1 68.9793 -0.29 + 70.995 C3H3S+ 1 70.995 0.11 + 79.0543 C6H7+ 1 79.0542 0.99 + 82.995 C4H3S+ 1 82.995 0.58 + 84.0028 C4H4S+ 1 84.0028 0.24 + 89.0386 C7H5+ 1 89.0386 0.72 + 91.0543 C7H7+ 1 91.0542 0.34 + 94.995 C5H3S+ 1 94.995 0.06 + 95.0492 C6H7O+ 1 95.0491 1.04 + 102.0465 C8H6+ 1 102.0464 0.77 + 121.0108 C7H5S+ 1 121.0106 1.28 + 123.0264 C7H7S+ 1 123.0263 1 + 126.9671 C5H3S2+ 1 126.9671 0.16 + 127.975 C5H4S2+ 1 127.9749 1.05 + 134.0185 C8H6S+ 2 134.0185 0.06 + 135.0263 C8H7S+ 2 135.0263 -0.06 + 138.9671 C6H3S2+ 1 138.9671 -0.07 + 151.0211 C8H7OS+ 2 151.0212 -0.99 + 152.9831 C7H5S2+ 1 152.9827 2.17 + 154.9618 C6H3OS2+ 1 154.962 -1.03 + 202.0777 C8H14N2O2S+ 1 202.0771 3.37 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.0229 381776.8 15 + 63.9852 714305.7 28 + 65.0386 4958475 199 + 68.9793 993301.4 39 + 70.995 916449.9 36 + 79.0543 1232034.5 49 + 82.995 395172.2 15 + 84.0028 1486458.1 59 + 89.0386 311484.5 12 + 91.0543 24866630 999 + 94.995 2911806 116 + 95.0492 614333.8 24 + 102.0465 1135579.5 45 + 121.0108 1322266.8 53 + 123.0264 706849.5 28 + 126.9671 1804247.8 72 + 127.975 396448.4 15 + 134.0185 7590902.5 304 + 135.0263 5484015.5 220 + 138.9671 1891528.8 75 + 151.0211 396213.3 15 + 152.9831 595735.9 23 + 154.9618 1082530 43 + 202.0777 5015230.5 201 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077108.txt b/Eawag/MSBNK-Eawag-EQ01077108.txt new file mode 100644 index 0000000000..7be830ae38 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077108.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ01077108 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-9210000000-c52dd53ea07e749ee314 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.33 + 53.0386 C4H5+ 1 53.0386 1.16 + 63.0231 C5H3+ 1 63.0229 3.08 + 63.9853 H2NOS+ 1 63.9852 1.67 + 65.0386 C5H5+ 1 65.0386 0.1 + 68.9794 C3HS+ 1 68.9793 0.26 + 70.995 C3H3S+ 1 70.995 0.44 + 77.0385 C6H5+ 1 77.0386 -0.42 + 84.003 C4H4S+ 1 84.0028 2.06 + 89.0384 C7H5+ 1 89.0386 -1.94 + 90.0465 C7H6+ 1 90.0464 1.33 + 91.0543 C7H7+ 1 91.0542 0.34 + 94.995 C5H3S+ 1 94.995 0.54 + 95.0491 C6H7O+ 1 95.0491 -0.16 + 105.0449 C6H5N2+ 1 105.0447 1.39 + 108.003 C6H4S+ 1 108.0028 1.28 + 109.0106 C6H5S+ 1 109.0106 -0.69 + 121.0107 C7H5S+ 1 121.0106 0.4 + 126.9673 C5H3S2+ 1 126.9671 1.73 + 134.0185 C8H6S+ 2 134.0185 -0.06 + 135.0262 C8H7S+ 2 135.0263 -0.96 + 138.9672 C6H3S2+ 1 138.9671 1.14 + 202.0778 C8H14N2O2S+ 1 202.0771 3.67 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.0228 1026612.7 62 + 53.0386 448225.1 27 + 63.0231 613885.1 37 + 63.9853 386089 23 + 65.0386 9271727 561 + 68.9794 2441345.5 147 + 70.995 1345261.6 81 + 77.0385 799450.4 48 + 84.003 1071758.4 64 + 89.0384 995022.3 60 + 90.0465 1186084.9 71 + 91.0543 16481271 999 + 94.995 3563214.8 215 + 95.0491 1204388.5 73 + 105.0449 496851.7 30 + 108.003 403111.8 24 + 109.0106 352190.7 21 + 121.0107 1099556.8 66 + 126.9673 1362397.5 82 + 134.0185 4230160.5 256 + 135.0262 1548945.9 93 + 138.9672 869410.2 52 + 202.0778 5966945.5 361 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077109.txt b/Eawag/MSBNK-Eawag-EQ01077109.txt new file mode 100644 index 0000000000..43dbcb2088 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077109.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01077109 +RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10771 +CH$NAME: Dorzolamide +CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H16N2O4S3 +CH$EXACT_MASS: 324.02722 +CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C +CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) +CH$LINK: CAS 1209-66-1 +CH$LINK: PUBCHEM CID:5284549 +CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3042 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min +MS$FOCUSED_ION: BASE_PEAK 325.0341 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gbc-9010000000-942b64cd8fda9fb5fc85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.73 + 63.0229 C5H3+ 1 63.0229 0.35 + 63.9851 H2NOS+ 1 63.9852 -1.49 + 65.0386 C5H5+ 1 65.0386 -0.02 + 68.9794 C3HS+ 1 68.9793 0.37 + 69.9872 C3H2S+ 1 69.9872 0.95 + 70.9949 C3H3S+ 1 70.995 -0.75 + 76.0306 C6H4+ 1 76.0308 -1.66 + 77.0386 C6H5+ 1 77.0386 0.07 + 79.0544 C6H7+ 1 79.0542 2.05 + 82.9951 C4H3S+ 1 82.995 0.94 + 84.0032 C4H4S+ 1 84.0028 3.97 + 89.0387 C7H5+ 1 89.0386 0.89 + 90.0466 C7H6+ 1 90.0464 2.43 + 91.0543 C7H7+ 1 91.0542 0.59 + 94.995 C5H3S+ 1 94.995 -0.02 + 95.049 C6H7O+ 1 95.0491 -0.97 + 102.0466 C8H6+ 1 102.0464 1.52 + 105.0449 C6H5N2+ 1 105.0447 1.39 + 108.003 C6H4S+ 1 108.0028 1.63 + 121.0111 C7H5S+ 1 121.0106 3.43 + 134.0184 C8H6S+ 2 134.0185 -0.28 + 135.0263 C8H7S+ 2 135.0263 -0.17 + 202.0778 C8H14N2O2S+ 1 202.0771 3.6 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.023 2038517.8 213 + 63.0229 1206538.2 126 + 63.9851 259145 27 + 65.0386 9556105 999 + 68.9794 4119021.2 430 + 69.9872 469960.3 49 + 70.9949 1116132.8 116 + 76.0306 245558.2 25 + 77.0386 808493.1 84 + 79.0544 280260.4 29 + 82.9951 352846.5 36 + 84.0032 460702.4 48 + 89.0387 2094812.9 218 + 90.0466 1084146.2 113 + 91.0543 7789006 814 + 94.995 2475599.8 258 + 95.049 1019400.2 106 + 102.0466 620700.2 64 + 105.0449 390781.2 40 + 108.003 575740.2 60 + 121.0111 501230.3 52 + 134.0184 1585532 165 + 135.0263 199842.5 20 + 202.0778 5116472 534 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077301.txt b/Eawag/MSBNK-Eawag-EQ01077301.txt new file mode 100644 index 0000000000..3bd367f4ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077301.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01077301 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-0d7281c7532f3e420578 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 285.1597 C17H21N2O2+ 1 285.1598 -0.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 285.1597 609349760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077302.txt b/Eawag/MSBNK-Eawag-EQ01077302.txt new file mode 100644 index 0000000000..11c7d186a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077302.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01077302 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0090000000-3fbd750ac55347ee49ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 1 92.0495 0.21 + 135.0917 C8H11N2+ 1 135.0917 0.05 + 255.1491 C16H19N2O+ 1 255.1492 -0.22 + 267.149 C17H19N2O+ 1 267.1492 -0.7 + 285.1597 C17H21N2O2+ 1 285.1598 -0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 92.0495 5132576.5 11 + 135.0917 8312714 19 + 255.1491 43130092 99 + 267.149 10764219 24 + 285.1597 431618848 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077303.txt b/Eawag/MSBNK-Eawag-EQ01077303.txt new file mode 100644 index 0000000000..cec4c88f04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077303.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01077303 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-2490000000-7525b4e97ed88c1ce786 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.09 + 80.0495 C5H6N+ 1 80.0495 0.83 + 91.0541 C7H7+ 1 91.0542 -1.34 + 92.0496 C6H6N+ 1 92.0495 0.87 + 93.0573 C6H7N+ 1 93.0573 0.53 + 107.0603 C6H7N2+ 1 107.0604 -0.65 + 108.0681 C6H8N2+ 1 108.0682 -0.65 + 121.0648 C8H9O+ 1 121.0648 0.04 + 135.0917 C8H11N2+ 1 135.0917 -0.18 + 136.0996 C8H12N2+ 1 136.0995 0.53 + 137.1074 C8H13N2+ 1 137.1073 0.34 + 146.0963 C10H12N+ 1 146.0964 -0.53 + 182.0964 C13H12N+ 1 182.0964 -0.3 + 196.1115 C14H14N+ 1 196.1121 -2.95 + 226.1097 C14H14N2O+ 1 226.1101 -1.45 + 238.1098 C15H14N2O+ 1 238.1101 -1.08 + 255.1493 C16H19N2O+ 1 255.1492 0.26 + 267.1493 C17H19N2O+ 1 267.1492 0.32 + 285.1599 C17H21N2O2+ 1 285.1598 0.61 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 58.0651 9598676 75 + 80.0495 12370203 97 + 91.0541 3032753.5 23 + 92.0496 19664906 155 + 93.0573 17801358 140 + 107.0603 11946785 94 + 108.0681 4575761 36 + 121.0648 8628049 68 + 135.0917 58204132 459 + 136.0996 11524546 90 + 137.1074 18532310 146 + 146.0963 2026327 15 + 182.0964 5525978 43 + 196.1115 3412927.2 26 + 226.1097 9165351 72 + 238.1098 1887074.1 14 + 255.1493 126523472 999 + 267.1493 12847184 101 + 285.1599 109453984 864 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077304.txt b/Eawag/MSBNK-Eawag-EQ01077304.txt new file mode 100644 index 0000000000..87131d59c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077304.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01077304 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4u-6920000000-92c677ba8228015d7c2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.71 + 58.0651 C3H8N+ 1 58.0651 -0.62 + 79.0542 C6H7+ 1 79.0542 0.1 + 80.0495 C5H6N+ 1 80.0495 0.45 + 91.0542 C7H7+ 1 91.0542 -0.84 + 92.0495 C6H6N+ 1 92.0495 -0.04 + 93.0573 C6H7N+ 1 93.0573 0.36 + 94.0654 C6H8N+ 1 94.0651 2.47 + 103.0541 C8H7+ 1 103.0542 -1.68 + 107.0604 C6H7N2+ 1 107.0604 0.21 + 108.0682 C6H8N2+ 1 108.0682 0.33 + 118.0653 C8H8N+ 1 118.0651 1.71 + 121.0648 C8H9O+ 1 121.0648 0.29 + 135.0917 C8H11N2+ 1 135.0917 -0.18 + 136.0997 C8H12N2+ 1 136.0995 1.2 + 137.1074 C8H13N2+ 1 137.1073 0.34 + 146.0967 C10H12N+ 1 146.0964 1.56 + 176.0945 C10H12N2O+ 1 176.0944 0.54 + 182.0964 C13H12N+ 1 182.0964 0.12 + 226.1101 C14H14N2O+ 1 226.1101 0.17 + 255.1492 C16H19N2O+ 1 255.1492 -0.04 + 285.1602 C17H21N2O2+ 1 285.1598 1.57 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 56.0496 1467656.6 25 + 58.0651 20370784 360 + 79.0542 4879535.5 86 + 80.0495 38802464 686 + 91.0542 11746793 207 + 92.0495 15612414 276 + 93.0573 53640252 949 + 94.0654 3335056.2 59 + 103.0541 15504772 274 + 107.0604 48486976 858 + 108.0682 14305104 253 + 118.0653 5033329.5 89 + 121.0648 19628548 347 + 135.0917 56438100 999 + 136.0997 10798086 191 + 137.1074 16270534 288 + 146.0967 2439631.8 43 + 176.0945 1647147 29 + 182.0964 8396693 148 + 226.1101 6162540 109 + 255.1492 37895744 670 + 285.1602 5605498 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077305.txt b/Eawag/MSBNK-Eawag-EQ01077305.txt new file mode 100644 index 0000000000..71ae36acae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077305.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01077305 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052f-9800000000-78140effaa0f89fb54fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.7 + 79.0542 C6H7+ 1 79.0542 -0.87 + 80.0495 C5H6N+ 1 80.0495 0.07 + 91.0542 C7H7+ 1 91.0542 -0.34 + 92.0494 C6H6N+ 1 92.0495 -0.45 + 93.0573 C6H7N+ 1 93.0573 -0.05 + 103.0543 C8H7+ 1 103.0542 0.24 + 107.0604 C6H7N2+ 1 107.0604 -0.08 + 108.0682 C6H8N2+ 1 108.0682 -0.44 + 118.065 C8H8N+ 1 118.0651 -1.2 + 121.0648 C8H9O+ 1 121.0648 -0.09 + 135.0917 C8H11N2+ 1 135.0917 -0.18 + 182.0962 C13H12N+ 1 182.0964 -1.3 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 58.0652 14312748 188 + 79.0542 5881849 77 + 80.0495 45782492 603 + 91.0542 16443275 216 + 92.0494 9845752 129 + 93.0573 75792192 999 + 103.0543 36282884 478 + 107.0604 57474628 757 + 108.0682 15442689 203 + 118.065 6345878 83 + 121.0648 9437029 124 + 135.0917 29653300 390 + 182.0962 4764496.5 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077306.txt b/Eawag/MSBNK-Eawag-EQ01077306.txt new file mode 100644 index 0000000000..513738ea58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077306.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01077306 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0536-9700000000-9283a7cc307f06f01a22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.02 + 65.0387 C5H5+ 1 65.0386 1.92 + 77.0388 C6H5+ 1 77.0386 3.41 + 79.0417 C5H5N+ 1 79.0417 0.52 + 79.0542 C6H7+ 1 79.0542 -0.58 + 80.0495 C5H6N+ 1 80.0495 0.74 + 91.0543 C7H7+ 1 91.0542 1.09 + 92.0496 C6H6N+ 1 92.0495 1.79 + 93.0573 C6H7N+ 1 93.0573 0.53 + 94.0652 C6H8N+ 1 94.0651 0.52 + 95.0493 C6H7O+ 1 95.0491 1.29 + 103.0542 C8H7+ 1 103.0542 0.17 + 106.065 C7H8N+ 1 106.0651 -1.23 + 107.0604 C6H7N2+ 1 107.0604 0.28 + 108.0682 C6H8N2+ 1 108.0682 -0.02 + 118.0648 C8H8N+ 1 118.0651 -2.68 + 120.0683 C7H8N2+ 1 120.0682 0.92 + 121.065 C8H9O+ 1 121.0648 1.86 + 135.0916 C8H11N2+ 1 135.0917 -0.4 + 182.0968 C13H12N+ 1 182.0964 2.05 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 58.0652 9589376 98 + 65.0387 3074248 31 + 77.0388 2054319.6 21 + 79.0417 4089447.5 42 + 79.0542 7200349 74 + 80.0495 62339088 642 + 91.0543 22017436 226 + 92.0496 7016177.5 72 + 93.0573 96935936 999 + 94.0652 3749060 38 + 95.0493 1532533.6 15 + 103.0542 59037836 608 + 106.065 2010524.5 20 + 107.0604 62679524 645 + 108.0682 17349870 178 + 118.0648 4953950 51 + 120.0683 2600091.5 26 + 121.065 5155836 53 + 135.0916 15202217 156 + 182.0968 3181304.2 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077307.txt b/Eawag/MSBNK-Eawag-EQ01077307.txt new file mode 100644 index 0000000000..a2ac30120b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077307.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01077307 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000x-9300000000-a13b976cf05079a1978f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.25 + 65.0386 C5H5+ 1 65.0386 0.98 + 66.0464 C5H6+ 1 66.0464 -0.74 + 67.0417 C4H5N+ 1 67.0417 0.37 + 77.0385 C6H5+ 1 77.0386 -0.75 + 79.0417 C5H5N+ 1 79.0417 0.42 + 79.0543 C6H7+ 1 79.0542 0.87 + 80.0495 C5H6N+ 1 80.0495 0.26 + 90.0466 C7H6+ 1 90.0464 1.7 + 91.0543 C7H7+ 1 91.0542 0.5 + 92.0496 C6H6N+ 1 92.0495 1.12 + 93.0573 C6H7N+ 1 93.0573 0.44 + 95.0492 C6H7O+ 1 95.0491 0.73 + 103.0543 C8H7+ 1 103.0542 0.39 + 105.0447 C6H5N2+ 1 105.0447 -0.26 + 107.0604 C6H7N2+ 1 107.0604 0.07 + 108.0684 C6H8N2+ 1 108.0682 1.89 + 119.0605 C7H7N2+ 1 119.0604 1.07 + 120.0682 C7H8N2+ 1 120.0682 -0.1 + 135.092 C8H11N2+ 1 135.0917 2.53 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0386 3010708.5 32 + 65.0386 5926270 64 + 66.0464 5481007 59 + 67.0417 6625041 71 + 77.0385 17244720 187 + 79.0417 8891624 96 + 79.0543 4889027 53 + 80.0495 78152576 848 + 90.0466 1745533.9 18 + 91.0543 19406222 210 + 92.0496 9907861 107 + 93.0573 91997240 999 + 95.0492 11480143 124 + 103.0543 47936724 520 + 105.0447 5940628 64 + 107.0604 39912796 433 + 108.0684 6379711.5 69 + 119.0605 2705567.8 29 + 120.0682 2445936.8 26 + 135.092 2153746 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077308.txt b/Eawag/MSBNK-Eawag-EQ01077308.txt new file mode 100644 index 0000000000..0dd2646093 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077308.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01077308 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.452 min +MS$FOCUSED_ION: BASE_PEAK 285.1595 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000x-9100000000-b7bd193e7073cd8d7f5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.38 + 53.0386 C4H5+ 1 53.0386 0.38 + 65.0386 C5H5+ 1 65.0386 0.75 + 66.0464 C5H6+ 1 66.0464 -0.16 + 67.0417 C4H5N+ 1 67.0417 0.94 + 77.0387 C6H5+ 1 77.0386 1.13 + 78.0341 C5H4N+ 1 78.0338 3.82 + 79.0418 C5H5N+ 1 79.0417 1.68 + 80.0495 C5H6N+ 1 80.0495 0.55 + 90.0465 C7H6+ 1 90.0464 0.68 + 91.0543 C7H7+ 1 91.0542 0.92 + 92.0496 C6H6N+ 1 92.0495 1.12 + 93.0574 C6H7N+ 1 93.0573 0.69 + 95.0492 C6H7O+ 1 95.0491 0.73 + 96.0445 C5H6NO+ 1 96.0444 0.74 + 103.0543 C8H7+ 1 103.0542 0.54 + 105.0446 C6H5N2+ 1 105.0447 -1.06 + 107.0604 C6H7N2+ 1 107.0604 0.42 + 119.0604 C7H7N2+ 1 119.0604 0.49 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 6709618.5 83 + 53.0386 9754497 121 + 65.0386 11470426 142 + 66.0464 8130061.5 101 + 67.0417 13412898 166 + 77.0387 27367748 340 + 78.0341 1737375.5 21 + 79.0418 10735845 133 + 80.0495 80383856 999 + 90.0465 1494751.4 18 + 91.0543 14486929 180 + 92.0496 20534800 255 + 93.0574 58252960 723 + 95.0492 18168204 225 + 96.0445 1721536.6 21 + 103.0543 16147566 200 + 105.0446 8144272 101 + 107.0604 16733594 207 + 119.0604 4558576 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077309.txt b/Eawag/MSBNK-Eawag-EQ01077309.txt new file mode 100644 index 0000000000..6b099332c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077309.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01077309 +RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10773 +CH$NAME: Tropicamide +CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H20N2O2 +CH$EXACT_MASS: 284.1524779 +CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 +CH$LINK: CAS 5325-76-8 +CH$LINK: CHEBI 9757 +CH$LINK: KEGG D00397 +CH$LINK: PUBCHEM CID:5593 +CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5391 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.277 min +MS$FOCUSED_ION: BASE_PEAK 285.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fsl-9000000000-427f1e746ccf1ad7d682 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.09 + 51.0229 C4H3+ 1 51.0229 -0.99 + 53.0385 C4H5+ 1 53.0386 -1.07 + 65.0385 C5H5+ 1 65.0386 -1.43 + 66.0464 C5H6+ 1 66.0464 -0.78 + 67.0416 C4H5N+ 1 67.0417 -1.24 + 77.0385 C6H5+ 1 77.0386 -1.51 + 78.034 C5H4N+ 1 78.0338 2.19 + 79.0416 C5H5N+ 1 79.0417 -0.33 + 80.0494 C5H6N+ 1 80.0495 -1.06 + 91.0541 C7H7+ 1 91.0542 -1.09 + 92.0494 C6H6N+ 1 92.0495 -1.19 + 93.0572 C6H7N+ 1 93.0573 -1.24 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 103.0541 C8H7+ 1 103.0542 -1.23 + 105.0445 C6H5N2+ 1 105.0447 -1.95 + 107.0603 C6H7N2+ 1 107.0604 -0.85 + 111.0318 C5H5NO2+ 1 111.0315 2.81 + 119.0603 C7H7N2+ 1 119.0604 -0.94 + 202.0775 C16H10+ 1 202.0777 -0.99 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0151 2046931.6 36 + 51.0229 13824054 245 + 53.0385 15796704 279 + 65.0385 17315018 306 + 66.0464 8777385 155 + 67.0416 12872781 228 + 77.0385 10456466 185 + 78.034 1462238.9 25 + 79.0416 7449422 132 + 80.0494 56366300 999 + 91.0541 7352434.5 130 + 92.0494 18581420 329 + 93.0572 25264930 447 + 95.0491 15576719 276 + 103.0541 3403223 60 + 105.0445 10865293 192 + 107.0603 5073584.5 89 + 111.0318 913439.3 16 + 119.0603 3390577.8 60 + 202.0775 17759176 314 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077801.txt b/Eawag/MSBNK-Eawag-EQ01077801.txt new file mode 100644 index 0000000000..bd3f522fed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077801.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01077801 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0009000000-2038e95620a06b45cff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0774 C16H10+ 1 202.0777 -1.37 + 310.1259 C19H20NOS+ 1 310.126 -0.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0774 22849734 55 + 310.1259 412943552 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077802.txt b/Eawag/MSBNK-Eawag-EQ01077802.txt new file mode 100644 index 0000000000..fe97664548 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077802.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01077802 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1009000000-ff0458d84a01393ae885 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0807 C6H10N+ 1 96.0808 -0.76 + 202.0775 C16H10+ 1 202.0777 -1.14 + 310.1259 C19H20NOS+ 1 310.126 -0.21 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0807 62142852 184 + 202.0775 20054130 59 + 310.1259 336007872 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077803.txt b/Eawag/MSBNK-Eawag-EQ01077803.txt new file mode 100644 index 0000000000..dcad1b7b31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077803.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01077803 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9013000000-5e2f5fb1aa61923bce32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.49 + 82.0651 C5H8N+ 1 82.0651 0.04 + 94.065 C6H8N+ 1 94.0651 -1.14 + 96.0807 C6H10N+ 1 96.0808 -0.92 + 97.0885 C6H11N+ 1 97.0886 -0.59 + 202.0775 C16H10+ 1 202.0777 -0.84 + 213.0368 C13H9OS+ 1 213.0369 -0.09 + 249.074 C17H13S+ 1 249.0732 2.94 + 310.126 C19H20NOS+ 1 310.126 -0.01 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 58.065 2311772.5 13 + 82.0651 4967816 27 + 94.065 2223758.8 12 + 96.0807 177437472 999 + 97.0885 17561924 98 + 202.0775 21891162 123 + 213.0368 7631721 42 + 249.074 3477488.8 19 + 310.126 80811480 454 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077804.txt b/Eawag/MSBNK-Eawag-EQ01077804.txt new file mode 100644 index 0000000000..2397e0ea0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077804.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01077804 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9020000000-48247a6d716f0298cadd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.66 + 68.0493 C4H6N+ 1 68.0495 -2.75 + 70.0653 C4H8N+ 1 70.0651 1.88 + 79.054 C6H7+ 1 79.0542 -2.78 + 81.0572 C5H7N+ 1 81.0573 -1.49 + 82.0651 C5H8N+ 1 82.0651 -0.42 + 94.0651 C6H8N+ 1 94.0651 -0.49 + 96.0807 C6H10N+ 1 96.0808 -0.36 + 97.0104 C5H5S+ 1 97.0106 -2.36 + 97.0886 C6H11N+ 1 97.0886 -0.19 + 98.0965 C6H12N+ 1 98.0964 0.99 + 111.0261 C6H7S+ 1 111.0263 -1.85 + 117.07 C9H9+ 1 117.0699 1.09 + 123.0262 C7H7S+ 1 123.0263 -0.79 + 141.0698 C11H9+ 1 141.0699 -0.83 + 155.0855 C12H11+ 1 155.0855 -0.1 + 197.0421 C13H9S+ 1 197.0419 0.59 + 202.0777 C16H10+ 1 202.0777 -0.01 + 205.1005 C16H13+ 1 205.1012 -3.33 + 213.0369 C13H9OS+ 1 213.0369 0.41 + 221.0423 C15H9S+ 1 221.0419 1.51 + 234.0492 C16H10S+ 1 234.0498 -2.3 + 249.0732 C17H13S+ 1 249.0732 -0.37 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 58.0652 3301185.2 23 + 68.0493 2591065 18 + 70.0653 4465095 32 + 79.054 1892249 13 + 81.0572 1776699.8 12 + 82.0651 14015907 101 + 94.0651 4511857.5 32 + 96.0807 138472336 999 + 97.0104 3699632.8 26 + 97.0886 20000786 144 + 98.0965 2030960.8 14 + 111.0261 1429014.4 10 + 117.07 1550687.6 11 + 123.0262 2613926.8 18 + 141.0698 2294473.2 16 + 155.0855 2501894.2 18 + 197.0421 3939550 28 + 202.0777 22707158 163 + 205.1005 4916131 35 + 213.0369 11255613 81 + 221.0423 2944732 21 + 234.0492 4094631.8 29 + 249.0732 2159846.2 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077805.txt b/Eawag/MSBNK-Eawag-EQ01077805.txt new file mode 100644 index 0000000000..26fbe68349 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077805.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ01077805 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9330000000-af7a70492abde549ecbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0416 C3H5N+ 1 55.0417 -0.34 + 55.0542 C4H7+ 1 55.0542 0.1 + 58.0651 C3H8N+ 1 58.0651 0.07 + 67.0544 C5H7+ 1 67.0542 2.25 + 68.0495 C4H6N+ 1 68.0495 -0.17 + 70.0652 C4H8N+ 1 70.0651 0.79 + 79.0543 C6H7+ 1 79.0542 0.8 + 81.0572 C5H7N+ 1 81.0573 -1.02 + 82.0651 C5H8N+ 1 82.0651 -0.52 + 91.0543 C7H7+ 1 91.0542 1.26 + 94.0651 C6H8N+ 1 94.0651 0.24 + 96.0808 C6H10N+ 1 96.0808 -0.21 + 97.0109 C5H5S+ 1 97.0106 2.99 + 97.0885 C6H11N+ 1 97.0886 -0.98 + 105.0697 C8H9+ 1 105.0699 -1.94 + 110.99 C5H3OS+ 1 110.9899 0.98 + 111.0261 C6H7S+ 1 111.0263 -1.92 + 115.0545 C9H7+ 1 115.0542 2.77 + 117.0697 C9H9+ 1 117.0699 -1.13 + 123.0264 C7H7S+ 1 123.0263 0.82 + 129.0698 C10H9+ 1 129.0699 -0.86 + 141.07 C11H9+ 1 141.0699 0.9 + 155.0855 C12H11+ 1 155.0855 0.09 + 165.0701 C13H9+ 1 165.0699 1.13 + 178.0783 C14H10+ 1 178.0777 3.21 + 179.0856 C14H11+ 1 179.0855 0.31 + 184.0344 C12H8S+ 1 184.0341 1.43 + 185.0419 C12H9S+ 1 185.0419 -0.3 + 190.0775 C15H10+ 1 190.0777 -1.13 + 191.0851 C15H11+ 1 191.0855 -2.08 + 197.0419 C13H9S+ 1 197.0419 -0.34 + 202.0777 C16H10+ 1 202.0777 -0.23 + 205.1013 C16H13+ 1 205.1012 0.69 + 210.0493 C14H10S+ 1 210.0498 -2.49 + 211.0572 C14H11S+ 1 211.0576 -1.74 + 213.0371 C13H9OS+ 1 213.0369 1.05 + 215.0857 C17H11+ 1 215.0855 0.94 + 221.0418 C15H9S+ 1 221.0419 -0.77 + 223.0576 C15H11S+ 1 223.0576 0.22 + 234.0499 C16H10S+ 1 234.0498 0.44 + 235.0569 C16H11S+ 1 235.0576 -2.86 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 55.0416 1535676.9 18 + 55.0542 1010555.1 12 + 58.0651 2893542.2 34 + 67.0544 1388861.9 16 + 68.0495 4370802.5 52 + 70.0652 3325959 39 + 79.0543 3784942.2 45 + 81.0572 3483919.2 41 + 82.0651 18076318 217 + 91.0543 2407825.2 28 + 94.0651 6301033 75 + 96.0808 83190760 999 + 97.0109 5105785 61 + 97.0885 7975333 95 + 105.0697 1199267 14 + 110.99 955900.4 11 + 111.0261 1764606.2 21 + 115.0545 1849832.6 22 + 117.0697 2250045.2 27 + 123.0264 2340368.8 28 + 129.0698 5672702 68 + 141.07 3338675.5 40 + 155.0855 2479712.2 29 + 165.0701 2099959.5 25 + 178.0783 3224858.8 38 + 179.0856 1930634 23 + 184.0344 3218279.2 38 + 185.0419 4796484.5 57 + 190.0775 4212904 50 + 191.0851 2392028.2 28 + 197.0419 7035218 84 + 202.0777 17629048 211 + 205.1013 5155850.5 61 + 210.0493 1564762.5 18 + 211.0572 2114203.8 25 + 213.0371 9746201 117 + 215.0857 1618604.6 19 + 221.0418 4486122 53 + 223.0576 1993683.2 23 + 234.0499 5984522 71 + 235.0569 1109812.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077806.txt b/Eawag/MSBNK-Eawag-EQ01077806.txt new file mode 100644 index 0000000000..f68e7bedc6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077806.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01077806 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9530000000-10bb0bd23b396b003cc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0417 C3H5N+ 1 55.0417 1.26 + 55.0543 C4H7+ 1 55.0542 1.07 + 58.0651 C3H8N+ 1 58.0651 -1.25 + 67.0544 C5H7+ 1 67.0542 1.91 + 68.0495 C4H6N+ 1 68.0495 0.28 + 70.0651 C4H8N+ 1 70.0651 -0.74 + 79.0544 C6H7+ 1 79.0542 1.76 + 81.0573 C5H7N+ 1 81.0573 0.48 + 82.0651 C5H8N+ 1 82.0651 -0.33 + 91.0542 C7H7+ 1 91.0542 0.09 + 94.065 C6H8N+ 1 94.0651 -1.22 + 96.0807 C6H10N+ 1 96.0808 -0.52 + 97.0106 C5H5S+ 1 97.0106 -0.23 + 111.0264 C6H7S+ 1 111.0263 1.17 + 115.0539 C9H7+ 1 115.0542 -2.53 + 117.0701 C9H9+ 1 117.0699 1.93 + 123.0262 C7H7S+ 1 123.0263 -0.55 + 128.0621 C10H8+ 1 128.0621 0.09 + 129.0698 C10H9+ 1 129.0699 -0.5 + 135.0269 C8H7S+ 1 135.0263 4.46 + 141.0699 C11H9+ 1 141.0699 0.15 + 152.0623 C12H8+ 1 152.0621 1.57 + 153.0701 C12H9+ 1 153.0699 1.67 + 155.0854 C12H11+ 1 155.0855 -0.89 + 165.0697 C13H9+ 1 165.0699 -0.81 + 178.0779 C14H10+ 1 178.0777 0.99 + 179.0861 C14H11+ 1 179.0855 2.95 + 184.0343 C12H8S+ 1 184.0341 0.85 + 185.042 C12H9S+ 1 185.0419 0.52 + 189.07 C15H9+ 1 189.0699 0.47 + 190.0781 C15H10+ 1 190.0777 1.84 + 191.0851 C15H11+ 1 191.0855 -2.47 + 197.0418 C13H9S+ 1 197.0419 -0.89 + 202.0777 C16H10+ 1 202.0777 -0.16 + 204.0941 C16H12+ 1 204.0934 3.82 + 205.1014 C16H13+ 1 205.1012 1.21 + 210.0499 C14H10S+ 1 210.0498 0.64 + 213.0371 C13H9OS+ 1 213.0369 0.98 + 221.042 C15H9S+ 1 221.0419 0.27 + 222.0504 C15H10S+ 1 222.0498 2.82 + 223.0578 C15H11S+ 1 223.0576 0.83 + 234.0492 C16H10S+ 1 234.0498 -2.43 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 55.0417 1591763.9 28 + 55.0543 1158921.1 20 + 58.0651 2817882.2 49 + 67.0544 1143214.5 20 + 68.0495 5869403.5 103 + 70.0651 3789482 67 + 79.0544 4147185.5 73 + 81.0573 6643797 117 + 82.0651 16833228 297 + 91.0542 3942939.8 69 + 94.065 7026716 124 + 96.0807 56453104 999 + 97.0106 6021364 106 + 111.0264 1728958.8 30 + 115.0539 3387098.5 59 + 117.0701 2250207 39 + 123.0262 2522514.8 44 + 128.0621 2688359.8 47 + 129.0698 5737989.5 101 + 135.0269 1024181.5 18 + 141.0699 6877702.5 121 + 152.0623 2581353 45 + 153.0701 1695821.6 30 + 155.0854 1233612.8 21 + 165.0697 3668637.2 64 + 178.0779 7979876 141 + 179.0861 1997534.9 35 + 184.0343 7047700.5 124 + 185.042 4177724.8 73 + 189.07 3300745.5 58 + 190.0781 4665352.5 82 + 191.0851 2941186 52 + 197.0418 7105120 125 + 202.0777 18751928 331 + 204.0941 1888041.5 33 + 205.1014 2644727.8 46 + 210.0499 1245008.6 22 + 213.0371 5737131 101 + 221.042 7269942.5 128 + 222.0504 1429621.8 25 + 223.0578 1950180.5 34 + 234.0492 5983715 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077807.txt b/Eawag/MSBNK-Eawag-EQ01077807.txt new file mode 100644 index 0000000000..db73af6fb4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077807.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01077807 +RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10778 +CH$NAME: Ketotifen +CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H19NOS +CH$EXACT_MASS: 309.1187352 +CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 +CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 +CH$LINK: CAS 34580-13-7 +CH$LINK: CHEBI 92511 +CH$LINK: KEGG D08105 +CH$LINK: PUBCHEM CID:3827 +CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3695 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.523 min +MS$FOCUSED_ION: BASE_PEAK 310.1256 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fsj-8940000000-ccc4405ce3d9bc04d880 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.14 + 67.0544 C5H7+ 1 67.0542 1.91 + 68.0495 C4H6N+ 1 68.0495 0.05 + 79.0542 C6H7+ 1 79.0542 -0.65 + 80.0495 C5H6N+ 1 80.0495 0.08 + 81.0573 C5H7N+ 1 81.0573 0.48 + 82.0651 C5H8N+ 1 82.0651 -0.52 + 91.0541 C7H7+ 1 91.0542 -1.17 + 94.0653 C6H8N+ 1 94.0651 1.78 + 96.0808 C6H10N+ 1 96.0808 -0.21 + 97.0106 C5H5S+ 1 97.0106 -0.86 + 103.0544 C8H7+ 1 103.0542 1.88 + 115.0543 C9H7+ 1 115.0542 0.25 + 127.054 C10H7+ 1 127.0542 -1.94 + 128.0622 C10H8+ 1 128.0621 1.29 + 129.0699 C10H9+ 1 129.0699 -0.03 + 141.0699 C11H9+ 1 141.0699 -0.18 + 152.0621 C12H8+ 1 152.0621 0.27 + 165.0697 C13H9+ 1 165.0699 -1.37 + 171.0261 C11H7S+ 1 171.0263 -1.17 + 178.0775 C14H10+ 1 178.0777 -0.9 + 179.0852 C14H11+ 1 179.0855 -1.82 + 184.0338 C12H8S+ 1 184.0341 -1.72 + 189.0702 C15H9+ 1 189.0699 1.76 + 190.0774 C15H10+ 1 190.0777 -1.69 + 202.0777 C16H10+ 1 202.0777 0.22 + 208.0337 C14H8S+ 1 208.0341 -1.87 + 215.0858 C17H11+ 1 215.0855 1.16 + 221.0417 C15H9S+ 1 221.0419 -0.97 + 234.0498 C16H10S+ 1 234.0498 0.24 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 53.0386 1344778.2 62 + 67.0544 2146284.8 100 + 68.0495 4510860 210 + 79.0542 3788902.8 176 + 80.0495 3003344.2 140 + 81.0573 7880901.5 367 + 82.0651 9679634 451 + 91.0541 4497054 209 + 94.0653 4861221.5 226 + 96.0808 19237406 897 + 97.0106 5007979 233 + 103.0544 886204.9 41 + 115.0543 7368837.5 343 + 127.054 880350.2 41 + 128.0622 5802077.5 270 + 129.0699 1678263.9 78 + 141.0699 8257026 385 + 152.0621 6409834 299 + 165.0697 8866490 413 + 171.0261 1314396 61 + 178.0775 8042713 375 + 179.0852 1301382 60 + 184.0338 8842579 412 + 189.0702 8573951 400 + 190.0774 3113509.8 145 + 202.0777 21408986 999 + 208.0337 3773756.5 176 + 215.0858 2306612.2 107 + 221.0417 6123873.5 285 + 234.0498 2510067.2 117 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077901.txt b/Eawag/MSBNK-Eawag-EQ01077901.txt new file mode 100644 index 0000000000..3f3bfa4a10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077901.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01077901 +RECORD_TITLE: Ketorolac; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10779 +CH$NAME: Ketorolac +CH$NAME: 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO3 +CH$EXACT_MASS: 255.0895433 +CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O +CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +CH$LINK: CAS 66635-92-5 +CH$LINK: CHEBI 6129 +CH$LINK: KEGG C07062 +CH$LINK: PUBCHEM CID:3826 +CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3694 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.898 min +MS$FOCUSED_ION: BASE_PEAK 256.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0090000000-3c687879de87f051c860 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0334 C7H5O+ 1 105.0335 -0.84 + 106.0651 C7H8N+ 1 106.0651 -0.31 + 256.0966 C15H14NO3+ 1 256.0968 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0334 9678327 46 + 106.0651 4070843.5 19 + 256.0966 208802944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077902.txt b/Eawag/MSBNK-Eawag-EQ01077902.txt new file mode 100644 index 0000000000..c8516d6e30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077902.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01077902 +RECORD_TITLE: Ketorolac; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10779 +CH$NAME: Ketorolac +CH$NAME: 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO3 +CH$EXACT_MASS: 255.0895433 +CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O +CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +CH$LINK: CAS 66635-92-5 +CH$LINK: CHEBI 6129 +CH$LINK: KEGG C07062 +CH$LINK: PUBCHEM CID:3826 +CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3694 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.898 min +MS$FOCUSED_ION: BASE_PEAK 256.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0950000000-edb63ad886a1f5c34f69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0334 C7H5O+ 1 105.0335 -0.76 + 106.065 C7H8N+ 1 106.0651 -0.75 + 210.0913 C14H12NO+ 1 210.0913 -0.25 + 256.0967 C15H14NO3+ 1 256.0968 -0.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 105.0334 103441240 999 + 106.065 9498645 91 + 210.0913 1578510.9 15 + 256.0967 66353368 640 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077903.txt b/Eawag/MSBNK-Eawag-EQ01077903.txt new file mode 100644 index 0000000000..2c9f43a9f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077903.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01077903 +RECORD_TITLE: Ketorolac; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10779 +CH$NAME: Ketorolac +CH$NAME: 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO3 +CH$EXACT_MASS: 255.0895433 +CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O +CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +CH$LINK: CAS 66635-92-5 +CH$LINK: CHEBI 6129 +CH$LINK: KEGG C07062 +CH$LINK: PUBCHEM CID:3826 +CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3694 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.898 min +MS$FOCUSED_ION: BASE_PEAK 256.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-dda46cecaf1af4e3b3be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0335 C7H5O+ 1 105.0335 -0.33 + 178.0496 C9H8NO3+ 1 178.0499 -1.41 + 256.097 C15H14NO3+ 1 256.0968 0.64 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0335 131111088 999 + 178.0496 3323599 25 + 256.097 5213252 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077904.txt b/Eawag/MSBNK-Eawag-EQ01077904.txt new file mode 100644 index 0000000000..ee0c2f04c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077904.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01077904 +RECORD_TITLE: Ketorolac; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10779 +CH$NAME: Ketorolac +CH$NAME: 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO3 +CH$EXACT_MASS: 255.0895433 +CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O +CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +CH$LINK: CAS 66635-92-5 +CH$LINK: CHEBI 6129 +CH$LINK: KEGG C07062 +CH$LINK: PUBCHEM CID:3826 +CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3694 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.898 min +MS$FOCUSED_ION: BASE_PEAK 256.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-be7b5466efe75fce2f03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0491 C6H7O+ 1 95.0491 -0.73 + 105.0334 C7H5O+ 1 105.0335 -0.4 + 106.0649 C7H8N+ 1 106.0651 -2.26 + 178.0499 C9H8NO3+ 1 178.0499 0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 95.0491 9169659 72 + 105.0334 126904560 999 + 106.0649 1292438.4 10 + 178.0499 6337150 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01077905.txt b/Eawag/MSBNK-Eawag-EQ01077905.txt new file mode 100644 index 0000000000..17b374338d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01077905.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01077905 +RECORD_TITLE: Ketorolac; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10779 +CH$NAME: Ketorolac +CH$NAME: 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO3 +CH$EXACT_MASS: 255.0895433 +CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O +CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +CH$LINK: CAS 66635-92-5 +CH$LINK: CHEBI 6129 +CH$LINK: KEGG C07062 +CH$LINK: PUBCHEM CID:3826 +CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3694 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.898 min +MS$FOCUSED_ION: BASE_PEAK 256.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3900000000-a10eeb98ad644cf7bdf7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.22 + 77.0385 C6H5+ 1 77.0386 -0.52 + 95.0491 C6H7O+ 1 95.0491 -0.24 + 105.0336 C7H5O+ 1 105.0335 1.41 + 132.0446 C8H6NO+ 1 132.0444 1.78 + 133.0523 C8H7NO+ 1 133.0522 0.96 + 178.0497 C9H8NO3+ 1 178.0499 -0.98 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0385 4993769.5 56 + 77.0385 6405161.5 72 + 95.0491 23298604 263 + 105.0336 88411288 999 + 132.0446 1227843.5 13 + 133.0523 1132320.2 12 + 178.0497 5712652.5 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078001.txt b/Eawag/MSBNK-Eawag-EQ01078001.txt new file mode 100644 index 0000000000..b2214674a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078001.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01078001 +RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10780 +CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine +CH$NAME: Brimonidine +CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10BrN5 +CH$EXACT_MASS: 291.0119574 +CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br +CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) +CH$LINK: CAS 7268-58-8 +CH$LINK: CHEBI 3175 +CH$LINK: KEGG C07886 +CH$LINK: PUBCHEM CID:2435 +CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min +MS$FOCUSED_ION: BASE_PEAK 292.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-fe3f1bdd69660ada7f0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.019 C11H11BrN5+ 1 292.0192 -0.86 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 292.019 149373024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078002.txt b/Eawag/MSBNK-Eawag-EQ01078002.txt new file mode 100644 index 0000000000..c281f2b405 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078002.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01078002 +RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10780 +CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine +CH$NAME: Brimonidine +CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10BrN5 +CH$EXACT_MASS: 291.0119574 +CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br +CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) +CH$LINK: CAS 7268-58-8 +CH$LINK: CHEBI 3175 +CH$LINK: KEGG C07886 +CH$LINK: PUBCHEM CID:2435 +CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min +MS$FOCUSED_ION: BASE_PEAK 292.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-d99b6338c6a788ec247d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.0191 C11H11BrN5+ 1 292.0192 -0.44 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 292.0191 138107760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078003.txt b/Eawag/MSBNK-Eawag-EQ01078003.txt new file mode 100644 index 0000000000..2d715d7467 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078003.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01078003 +RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10780 +CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine +CH$NAME: Brimonidine +CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10BrN5 +CH$EXACT_MASS: 291.0119574 +CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br +CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) +CH$LINK: CAS 7268-58-8 +CH$LINK: CHEBI 3175 +CH$LINK: KEGG C07886 +CH$LINK: PUBCHEM CID:2435 +CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min +MS$FOCUSED_ION: BASE_PEAK 292.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-0ccf691446ecb842ed48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.0929 C11H10N5+ 1 212.0931 -0.85 + 213.1009 C11H11N5+ 1 213.1009 0.05 + 248.977 C9H6BrN4+ 1 248.977 -0.06 + 249.997 C10H9BrN3+ 1 249.9974 -1.68 + 292.0191 C11H11BrN5+ 1 292.0192 -0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 212.0929 14844675 165 + 213.1009 2690435.2 30 + 248.977 3367879 37 + 249.997 2073751.2 23 + 292.0191 89396216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078004.txt b/Eawag/MSBNK-Eawag-EQ01078004.txt new file mode 100644 index 0000000000..1c0bc34c50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078004.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01078004 +RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10780 +CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine +CH$NAME: Brimonidine +CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10BrN5 +CH$EXACT_MASS: 291.0119574 +CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br +CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) +CH$LINK: CAS 7268-58-8 +CH$LINK: CHEBI 3175 +CH$LINK: KEGG C07886 +CH$LINK: PUBCHEM CID:2435 +CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min +MS$FOCUSED_ION: BASE_PEAK 292.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-0090000000-30346162e4c197a21b8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0603 C2H7N2+ 1 59.0604 -0.76 + 156.056 C9H6N3+ 1 156.0556 2.22 + 158.0713 C9H8N3+ 1 158.0713 -0.06 + 186.0767 C9H8N5+ 1 186.0774 -3.79 + 212.0929 C11H10N5+ 1 212.0931 -0.71 + 213.101 C11H11N5+ 1 213.1009 0.41 + 248.9769 C9H6BrN4+ 1 248.977 -0.62 + 249.9977 C10H9BrN3+ 1 249.9974 1.25 + 292.0192 C11H11BrN5+ 1 292.0192 -0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 59.0603 607158.5 18 + 156.056 970063.6 29 + 158.0713 1657564.6 50 + 186.0767 816941.4 24 + 212.0929 32798706 999 + 213.101 2582260.8 78 + 248.9769 8192355 249 + 249.9977 3444769.2 104 + 292.0192 26326546 801 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078005.txt b/Eawag/MSBNK-Eawag-EQ01078005.txt new file mode 100644 index 0000000000..fa6329d9d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078005.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01078005 +RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10780 +CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine +CH$NAME: Brimonidine +CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10BrN5 +CH$EXACT_MASS: 291.0119574 +CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br +CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) +CH$LINK: CAS 7268-58-8 +CH$LINK: CHEBI 3175 +CH$LINK: KEGG C07886 +CH$LINK: PUBCHEM CID:2435 +CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min +MS$FOCUSED_ION: BASE_PEAK 292.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0390000000-d85cd0da8f8be09a4fd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0526 C8H6N2+ 1 130.0525 0.21 + 142.0396 C8H4N3+ 1 142.04 -2.71 + 143.0606 C9H7N2+ 1 143.0604 1.28 + 144.0554 C8H6N3+ 1 144.0556 -1.85 + 156.0555 C9H6N3+ 1 156.0556 -0.91 + 158.0713 C9H8N3+ 1 158.0713 0.04 + 171.0659 C9H7N4+ 1 171.0665 -3.53 + 183.0666 C10H7N4+ 1 183.0665 0.53 + 212.0928 C11H10N5+ 1 212.0931 -1.28 + 213.1007 C11H11N5+ 1 213.1009 -1.09 + 248.9769 C9H6BrN4+ 1 248.977 -0.74 + 292.0188 C11H11BrN5+ 1 292.0192 -1.38 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 130.0526 545430.9 24 + 142.0396 401452.7 17 + 143.0606 369807.6 16 + 144.0554 1019482.7 45 + 156.0555 2628714.8 117 + 158.0713 2702207.2 121 + 171.0659 2327066 104 + 183.0666 618675.5 27 + 212.0928 22291398 999 + 213.1007 673845.8 30 + 248.9769 5583859 250 + 292.0188 2267371 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078006.txt b/Eawag/MSBNK-Eawag-EQ01078006.txt new file mode 100644 index 0000000000..09df7500f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078006.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01078006 +RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10780 +CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine +CH$NAME: Brimonidine +CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H10BrN5 +CH$EXACT_MASS: 291.0119574 +CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br +CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) +CH$LINK: CAS 7268-58-8 +CH$LINK: CHEBI 3175 +CH$LINK: KEGG C07886 +CH$LINK: PUBCHEM CID:2435 +CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2341 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min +MS$FOCUSED_ION: BASE_PEAK 292.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-0960000000-36b02d2fc6796d71cf29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0372 C8H4N2+ 1 128.0369 2.04 + 131.0601 C8H7N2+ 1 131.0604 -2.2 + 142.0395 C8H4N3+ 1 142.04 -3.03 + 143.0476 C8H5N3+ 1 143.0478 -1.15 + 143.0609 C9H7N2+ 1 143.0604 3.63 + 144.0558 C8H6N3+ 1 144.0556 1.54 + 156.0554 C9H6N3+ 1 156.0556 -1.3 + 157.0509 C8H5N4+ 1 157.0509 0.22 + 158.071 C9H8N3+ 1 158.0713 -1.6 + 159.0661 C8H7N4+ 1 159.0665 -2.79 + 170.0585 C9H6N4+ 1 170.0587 -0.88 + 171.0662 C9H7N4+ 1 171.0665 -1.65 + 183.066 C10H7N4+ 1 183.0665 -2.72 + 186.078 C9H8N5+ 1 186.0774 3.34 + 212.0929 C11H10N5+ 1 212.0931 -0.71 + 248.9768 C9H6BrN4+ 1 248.977 -0.98 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 128.0372 636468.9 49 + 131.0601 1018642.4 78 + 142.0395 1297760.9 100 + 143.0476 1222569.2 94 + 143.0609 680500 52 + 144.0558 1540241.1 118 + 156.0554 4248125.5 327 + 157.0509 557446.6 43 + 158.071 2431903.5 187 + 159.0661 295173.5 22 + 170.0585 1650454.5 127 + 171.0662 2050970.9 158 + 183.066 1377041.1 106 + 186.078 1267264.1 97 + 212.0929 12942315 999 + 248.9768 2718841.5 209 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078301.txt b/Eawag/MSBNK-Eawag-EQ01078301.txt new file mode 100644 index 0000000000..4ecc5c5273 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078301.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01078301 +RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10783 +CH$NAME: Apraclonidine +CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N4 +CH$EXACT_MASS: 244.0282517 +CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl +CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) +CH$LINK: CAS 66711-21-5 +CH$LINK: CHEBI 2788 +CH$LINK: KEGG D07461 +CH$LINK: PUBCHEM CID:2216 +CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2130 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min +MS$FOCUSED_ION: BASE_PEAK 245.0352 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-488e94399bdcb48edd97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 245.0352 C9H11Cl2N4+ 1 245.0355 -1.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 245.0352 226236384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078302.txt b/Eawag/MSBNK-Eawag-EQ01078302.txt new file mode 100644 index 0000000000..c02bbfb8ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078302.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01078302 +RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10783 +CH$NAME: Apraclonidine +CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N4 +CH$EXACT_MASS: 244.0282517 +CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl +CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) +CH$LINK: CAS 66711-21-5 +CH$LINK: CHEBI 2788 +CH$LINK: KEGG D07461 +CH$LINK: PUBCHEM CID:2216 +CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2130 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min +MS$FOCUSED_ION: BASE_PEAK 245.0352 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-40fb0140811ce23a9003 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 245.0354 C9H11Cl2N4+ 1 245.0355 -0.7 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 245.0354 278714752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078303.txt b/Eawag/MSBNK-Eawag-EQ01078303.txt new file mode 100644 index 0000000000..80729b73e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078303.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01078303 +RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10783 +CH$NAME: Apraclonidine +CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N4 +CH$EXACT_MASS: 244.0282517 +CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl +CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) +CH$LINK: CAS 66711-21-5 +CH$LINK: CHEBI 2788 +CH$LINK: KEGG D07461 +CH$LINK: PUBCHEM CID:2216 +CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2130 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min +MS$FOCUSED_ION: BASE_PEAK 245.0352 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-bd833a83bc2eabe5c068 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0898 C9H10N4+ 1 174.09 -0.88 + 209.0588 C9H10ClN4+ 1 209.0589 -0.37 + 245.0354 C9H11Cl2N4+ 1 245.0355 -0.64 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 174.0898 6135015 28 + 209.0588 20301816 93 + 245.0354 217007952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078304.txt b/Eawag/MSBNK-Eawag-EQ01078304.txt new file mode 100644 index 0000000000..97b5bab221 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078304.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01078304 +RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10783 +CH$NAME: Apraclonidine +CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N4 +CH$EXACT_MASS: 244.0282517 +CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl +CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) +CH$LINK: CAS 66711-21-5 +CH$LINK: CHEBI 2788 +CH$LINK: KEGG D07461 +CH$LINK: PUBCHEM CID:2216 +CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2130 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min +MS$FOCUSED_ION: BASE_PEAK 245.0352 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0290000000-e0d9b320abcced993990 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.082 C9H9N4+ 1 173.0822 -0.98 + 174.0899 C9H10N4+ 1 174.09 -0.61 + 186.9823 C7H5Cl2N2+ 1 186.9824 -0.83 + 199.9781 C7H4Cl2N3+ 1 199.9777 2.08 + 209.0587 C9H10ClN4+ 1 209.0589 -0.59 + 245.0355 C9H11Cl2N4+ 1 245.0355 -0.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 173.082 4010222.2 79 + 174.0899 16727484 332 + 186.9823 1261860.2 25 + 199.9781 1814144.8 36 + 209.0587 23452930 465 + 245.0355 50292604 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078305.txt b/Eawag/MSBNK-Eawag-EQ01078305.txt new file mode 100644 index 0000000000..0b25f8be5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078305.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01078305 +RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10783 +CH$NAME: Apraclonidine +CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N4 +CH$EXACT_MASS: 244.0282517 +CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl +CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) +CH$LINK: CAS 66711-21-5 +CH$LINK: CHEBI 2788 +CH$LINK: KEGG D07461 +CH$LINK: PUBCHEM CID:2216 +CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2130 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min +MS$FOCUSED_ION: BASE_PEAK 245.0352 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0940000000-6f5e2c692e9c8633eeea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0605 C2H7N2+ 1 59.0604 2.42 + 69.0449 C3H5N2+ 1 69.0447 3.12 + 71.0604 C3H7N2+ 1 71.0604 0.74 + 133.0632 C7H7N3+ 1 133.0634 -1.59 + 146.0714 C8H8N3+ 1 146.0713 1.16 + 167.0247 C7H6ClN3+ 1 167.0245 1.14 + 173.0819 C9H9N4+ 1 173.0822 -1.51 + 174.0899 C9H10N4+ 1 174.09 -0.35 + 174.9826 C6H5Cl2N2+ 1 174.9824 1.17 + 175.0979 C9H11N4+ 1 175.0978 0.62 + 181.0269 C7H6ClN4+ 1 181.0276 -3.7 + 186.9825 C7H5Cl2N2+ 1 186.9824 0.47 + 199.9773 C7H4Cl2N3+ 1 199.9777 -1.74 + 201.9934 C7H6Cl2N3+ 1 201.9933 0.33 + 209.0586 C9H10ClN4+ 1 209.0589 -1.03 + 228.0088 C9H8Cl2N3+ 1 228.009 -0.72 + 245.0355 C9H11Cl2N4+ 1 245.0355 -0.2 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 59.0605 1879018.1 65 + 69.0449 721561.6 25 + 71.0604 1070334.4 37 + 133.0632 577043.3 20 + 146.0714 1257407 44 + 167.0247 1423829.2 49 + 173.0819 6260701.5 219 + 174.0899 28484890 999 + 174.9826 10010141 351 + 175.0979 5608340 196 + 181.0269 2493001.2 87 + 186.9825 1618259.9 56 + 199.9773 5707979.5 200 + 201.9934 2431792.5 85 + 209.0586 13518334 474 + 228.0088 1749596.6 61 + 245.0355 11113628 389 +// diff --git a/Eawag/MSBNK-Eawag-EQ01078306.txt b/Eawag/MSBNK-Eawag-EQ01078306.txt new file mode 100644 index 0000000000..9000e87375 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01078306.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01078306 +RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10783 +CH$NAME: Apraclonidine +CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10Cl2N4 +CH$EXACT_MASS: 244.0282517 +CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl +CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) +CH$LINK: CAS 66711-21-5 +CH$LINK: CHEBI 2788 +CH$LINK: KEGG D07461 +CH$LINK: PUBCHEM CID:2216 +CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2130 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min +MS$FOCUSED_ION: BASE_PEAK 245.0352 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-0672e51fb0c8085412e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0604 C3H7N2+ 1 71.0604 -0.22 + 141.0213 C6H6ClN2+ 1 141.0214 -0.85 + 146.0715 C8H8N3+ 1 146.0713 1.26 + 147.0791 C8H9N3+ 1 147.0791 -0.2 + 147.9712 C5H4Cl2N+ 1 147.9715 -2.52 + 148.0749 C7H8N4+ 1 148.0743 3.54 + 154.0163 C6H5ClN3+ 1 154.0167 -2.39 + 167.0246 C7H6ClN3+ 1 167.0245 0.59 + 173.0821 C9H9N4+ 1 173.0822 -0.18 + 174.0899 C9H10N4+ 1 174.09 -0.53 + 174.9825 C6H5Cl2N2+ 1 174.9824 0.3 + 175.0975 C9H11N4+ 1 175.0978 -2.08 + 199.9776 C7H4Cl2N3+ 1 199.9777 -0.21 + 209.0587 C9H10ClN4+ 1 209.0589 -0.74 + 245.0357 C9H11Cl2N4+ 1 245.0355 0.73 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.0604 1790248 116 + 141.0213 1062926.1 68 + 146.0715 1793795.2 116 + 147.0791 4483801 290 + 147.9712 2906176 188 + 148.0749 823801.5 53 + 154.0163 1006769.7 65 + 167.0246 1859634.5 120 + 173.0821 4719100 306 + 174.0899 15396267 999 + 174.9825 12533907 813 + 175.0975 3894293.5 252 + 199.9776 4561177.5 295 + 209.0587 3104309.8 201 + 245.0357 953236.4 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080601.txt b/Eawag/MSBNK-Eawag-EQ01080601.txt new file mode 100644 index 0000000000..4015ff4a3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080601.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01080601 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0009000000-f31d7520356ece9cc64b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.7 + 178.0321 C9H8NOS+ 1 178.0321 -0.14 + 202.0775 C16H10+ 2 202.0777 -0.91 + 328.1003 C18H18NO3S+ 1 328.1002 0.32 + 373.158 C20H25N2O3S+ 1 373.158 -0.05 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0807 3497628.2 10 + 178.0321 8957628 26 + 202.0775 18975844 57 + 328.1003 7122202.5 21 + 373.158 331669504 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080602.txt b/Eawag/MSBNK-Eawag-EQ01080602.txt new file mode 100644 index 0000000000..74fe62b5ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080602.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01080602 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1912000000-9fc2eb9da29ed30682a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.85 + 178.0319 C9H8NOS+ 1 178.0321 -1.43 + 202.0776 C16H10+ 2 202.0777 -0.61 + 223.0897 C11H15N2OS+ 1 223.09 -1.15 + 328.1001 C18H18NO3S+ 1 328.1002 -0.33 + 373.158 C20H25N2O3S+ 1 373.158 -0.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0807 30680294 127 + 178.0319 239754224 999 + 202.0776 20423190 85 + 223.0897 15733979 65 + 328.1001 11720622 48 + 373.158 52608692 219 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080603.txt b/Eawag/MSBNK-Eawag-EQ01080603.txt new file mode 100644 index 0000000000..7842d3e5ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080603.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01080603 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-11338e3f87c698a2805c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 -0.33 + 150.0371 C8H8NS+ 1 150.0372 -0.32 + 178.0319 C9H8NOS+ 1 178.0321 -0.91 + 202.0776 C16H10+ 2 202.0777 -0.69 + 223.0904 C11H15N2OS+ 1 223.09 1.86 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0808 32041590 112 + 150.0371 19745412 69 + 178.0319 283533152 999 + 202.0776 22427388 79 + 223.0904 3782260.8 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080604.txt b/Eawag/MSBNK-Eawag-EQ01080604.txt new file mode 100644 index 0000000000..3eda5397dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080604.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01080604 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-0900000000-9fae117d2ea4a751fb83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.54 + 109.0106 C6H5S+ 1 109.0106 -0.62 + 121.0647 C8H9O+ 2 121.0648 -1.1 + 150.037 C8H8NS+ 1 150.0372 -1.04 + 178.0319 C9H8NOS+ 1 178.0321 -0.91 + 202.0775 C16H10+ 2 202.0777 -0.99 + 203.0839 C8H15N2O2S+ 1 203.0849 -4.98 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.0807 25835630 148 + 109.0106 12036756 68 + 121.0647 2488632 14 + 150.037 94749560 542 + 178.0319 174347568 999 + 202.0775 21276344 121 + 203.0839 7026644.5 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080605.txt b/Eawag/MSBNK-Eawag-EQ01080605.txt new file mode 100644 index 0000000000..506ab61f60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080605.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01080605 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-59cf7ac00c18379d9eaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.54 + 109.0106 C6H5S+ 1 109.0106 -0.41 + 111.0263 C6H7S+ 1 111.0263 -0.2 + 117.057 C8H7N+ 1 117.0573 -2.28 + 118.0651 C8H8N+ 1 118.0651 -0.52 + 121.0649 C8H9O+ 1 121.0648 1.23 + 136.0211 C7H6NS+ 1 136.0215 -3.07 + 150.0371 C8H8NS+ 1 150.0372 -0.83 + 178.0319 C9H8NOS+ 1 178.0321 -0.91 + 202.0777 C16H10+ 2 202.0777 -0.23 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 72.0807 21248554 169 + 109.0106 54341844 433 + 111.0263 1580997.2 12 + 117.057 2332939 18 + 118.0651 1398346.2 11 + 121.0649 4074388 32 + 136.0211 1881213.8 15 + 150.0371 125179008 999 + 178.0319 63563136 507 + 202.0777 21728290 173 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080606.txt b/Eawag/MSBNK-Eawag-EQ01080606.txt new file mode 100644 index 0000000000..ea4de85e75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080606.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01080606 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pb9-0900000000-7c497e6fd481e7da06d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.2 + 70.0651 C4H8N+ 1 70.0651 -0.84 + 72.0808 C4H10N+ 1 72.0808 0.1 + 91.0542 C7H7+ 1 91.0542 0.09 + 109.0106 C6H5S+ 1 109.0106 -0.2 + 111.026 C6H7S+ 1 111.0263 -2.95 + 117.0573 C8H7N+ 1 117.0573 0.39 + 118.0651 C8H8N+ 1 118.0651 -0.58 + 121.0646 C8H9O+ 2 121.0648 -1.29 + 150.0371 C8H8NS+ 1 150.0372 -0.63 + 178.0319 C9H8NOS+ 1 178.0321 -1 + 202.0777 C16H10+ 2 202.0777 -0.08 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0385 5326149 37 + 70.0651 2845504.5 19 + 72.0808 20950832 146 + 91.0542 2767261.5 19 + 109.0106 143155568 999 + 111.026 4162156.5 29 + 117.0573 3790884.2 26 + 118.0651 1643397.1 11 + 121.0646 4985688.5 34 + 150.0371 113679152 793 + 178.0319 22009396 153 + 202.0777 21288220 148 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080607.txt b/Eawag/MSBNK-Eawag-EQ01080607.txt new file mode 100644 index 0000000000..faee982cf4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080607.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01080607 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3910000000-8bf8bb8ad4f22335a79f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.96 + 68.9792 C3HS+ 1 68.9793 -2.73 + 70.0651 C4H8N+ 1 70.0651 0.24 + 72.0808 C4H10N+ 1 72.0808 -0.01 + 91.054 C7H7+ 1 91.0542 -2.01 + 108.0028 C6H4S+ 1 108.0028 0.22 + 109.0106 C6H5S+ 1 109.0106 -0.48 + 111.0263 C6H7S+ 1 111.0263 -0.06 + 117.0572 C8H7N+ 1 117.0573 -0.78 + 121.0646 C8H9O+ 2 121.0648 -1.41 + 136.0216 C7H6NS+ 1 136.0215 0.52 + 150.0371 C8H8NS+ 1 150.0372 -0.83 + 202.0777 C16H10+ 2 202.0777 -0.16 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0385 44997584 291 + 68.9792 5062138.5 32 + 70.0651 2622302.8 16 + 72.0808 10315498 66 + 91.054 3537766.2 22 + 108.0028 2368089 15 + 109.0106 154219728 999 + 111.0263 2628989.8 17 + 117.0572 4536403 29 + 121.0646 2664218.2 17 + 136.0216 1604368.1 10 + 150.0371 17671476 114 + 202.0777 22139028 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080608.txt b/Eawag/MSBNK-Eawag-EQ01080608.txt new file mode 100644 index 0000000000..197378a7f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080608.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01080608 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-066r-9510000000-9182eb78a25753d904b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.09 + 58.0651 C3H8N+ 1 58.0651 0.33 + 65.0385 C5H5+ 1 65.0386 -0.61 + 68.9793 C3HS+ 1 68.9793 -0.4 + 70.0652 C4H8N+ 1 70.0651 0.57 + 72.0808 C4H10N+ 1 72.0808 0.84 + 78.0465 C6H6+ 1 78.0464 1.66 + 82.9949 C4H3S+ 1 82.995 -1.17 + 89.0387 C7H5+ 1 89.0386 1.66 + 95.0493 C6H7O+ 1 95.0491 1.92 + 105.0446 C6H5N2+ 1 105.0447 -0.87 + 108.003 C6H4S+ 1 108.0028 1.84 + 109.0106 C6H5S+ 1 109.0106 -0.34 + 117.0575 C8H7N+ 2 117.0573 2.09 + 202.0775 C16H10+ 2 202.0777 -0.91 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 56.0495 1974692.2 26 + 58.0651 1795302.8 24 + 65.0385 73811240 999 + 68.9793 11893484 160 + 70.0652 1085614 14 + 72.0808 2865114 38 + 78.0465 2549313.2 34 + 82.9949 1295204.4 17 + 89.0387 1275043.9 17 + 95.0493 1663052 22 + 105.0446 946621.1 12 + 108.003 4323966 58 + 109.0106 56451608 764 + 117.0575 2303350.2 31 + 202.0775 21435182 290 +// diff --git a/Eawag/MSBNK-Eawag-EQ01080609.txt b/Eawag/MSBNK-Eawag-EQ01080609.txt new file mode 100644 index 0000000000..424041734c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01080609.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01080609 +RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10806 +CH$NAME: Desacetyl-Diltiazem +CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H24N2O3S +CH$EXACT_MASS: 372.1507636 +CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC +CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3 +CH$LINK: CAS 23515-44-8 +CH$LINK: PUBCHEM CID:11068728 +CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9243880 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.114 min +MS$FOCUSED_ION: BASE_PEAK 373.1576 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9110000000-1ae1f63fe2373be5f0a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.13 + 56.0495 C3H6N+ 1 56.0495 1 + 58.0651 C3H8N+ 1 58.0651 -1.11 + 65.0385 C5H5+ 1 65.0386 -0.49 + 68.9794 C3HS+ 1 68.9793 0.04 + 78.0463 C6H6+ 1 78.0464 -0.78 + 89.0386 C7H5+ 1 89.0386 0.8 + 90.0464 C7H6+ 1 90.0464 0.4 + 91.0543 C7H7+ 1 91.0542 1.09 + 95.0492 C6H7O+ 1 95.0491 0.56 + 108.003 C6H4S+ 1 108.0028 1.56 + 109.0106 C6H5S+ 1 109.0106 -0.27 + 202.0777 C16H10+ 2 202.0777 0.14 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 51.0229 3483241.2 39 + 56.0495 3275644.8 37 + 58.0651 1706801.1 19 + 65.0385 87594912 999 + 68.9794 23062448 263 + 78.0463 4667300 53 + 89.0386 2891485.8 32 + 90.0464 1502329 17 + 91.0543 2266299.5 25 + 95.0492 1891302.6 21 + 108.003 5627335 64 + 109.0106 17924272 204 + 202.0777 19877084 226 +// diff --git a/Eawag/MSBNK-Eawag-EQ01081701.txt b/Eawag/MSBNK-Eawag-EQ01081701.txt new file mode 100644 index 0000000000..d803c82d51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01081701.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01081701 +RECORD_TITLE: Bimatoprost; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10817 +CH$NAME: Bimatoprost +CH$NAME: (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide +CH$NAME: 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]-N-ethylhept-5-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H37NO4 +CH$EXACT_MASS: 415.2722587 +CH$SMILES: CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O +CH$IUPAC: InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30) +CH$LINK: CAS 155206-00-1 +CH$LINK: PUBCHEM CID:5311027 +CH$LINK: INCHIKEY AQOKCDNYWBIDND-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21240410 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-446 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.236 min +MS$FOCUSED_ION: BASE_PEAK 398.2686 +MS$FOCUSED_ION: PRECURSOR_M/Z 416.2795 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ik9-0029000000-3dced181859fac479733 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.1175 C8H16NO2+ 1 158.1176 -0.11 + 196.1694 C12H22NO+ 1 196.1696 -1.21 + 202.0776 C16H10+ 1 202.0777 -0.54 + 232.1696 C15H22NO+ 1 232.1696 0.09 + 299.1802 C23H23+ 1 299.1794 2.42 + 317.1895 C23H25O+ 1 317.19 -1.54 + 326.2474 C22H32NO+ 1 326.2478 -1.39 + 354.2436 C23H32NO2+ 1 354.2428 2.41 + 362.2479 C25H32NO+ 1 362.2478 0.08 + 380.2589 C25H34NO2+ 1 380.2584 1.3 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 158.1175 12386.9 31 + 196.1694 36935.9 93 + 202.0776 172076.8 434 + 232.1696 19107.4 48 + 299.1802 6457.5 16 + 317.1895 47731.3 120 + 326.2474 41328.6 104 + 354.2436 55754.4 140 + 362.2479 396004.5 999 + 380.2589 163638.2 412 +// diff --git a/Eawag/MSBNK-Eawag-EQ01082401.txt b/Eawag/MSBNK-Eawag-EQ01082401.txt new file mode 100644 index 0000000000..312d785c48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01082401.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01082401 +RECORD_TITLE: Gatifloxacin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10824 +CH$NAME: Gatifloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22FN3O4 +CH$EXACT_MASS: 375.1594344 +CH$SMILES: CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F +CH$IUPAC: InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) +CH$LINK: CAS 160738-57-8 +CH$LINK: CHEBI 5280 +CH$LINK: KEGG C07661 +CH$LINK: PUBCHEM CID:5379 +CH$LINK: INCHIKEY XUBOMFCQGDBHNK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5186 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.969 min +MS$FOCUSED_ION: BASE_PEAK 376.1668 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1667 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-10c272e0a17d92d06150 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 332.1771 C18H23FN3O2+ 1 332.1769 0.63 + 376.1668 C19H23FN3O4+ 1 376.1667 0.29 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 332.1771 3888150.2 15 + 376.1668 250845408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01082402.txt b/Eawag/MSBNK-Eawag-EQ01082402.txt new file mode 100644 index 0000000000..c57b5b5655 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01082402.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01082402 +RECORD_TITLE: Gatifloxacin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10824 +CH$NAME: Gatifloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22FN3O4 +CH$EXACT_MASS: 375.1594344 +CH$SMILES: CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F +CH$IUPAC: InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) +CH$LINK: CAS 160738-57-8 +CH$LINK: CHEBI 5280 +CH$LINK: KEGG C07661 +CH$LINK: PUBCHEM CID:5379 +CH$LINK: INCHIKEY XUBOMFCQGDBHNK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5186 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.969 min +MS$FOCUSED_ION: BASE_PEAK 376.1668 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.1667 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0059-0029000000-fbc6754c81049bfa3ad4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 234.0799 C12H11FN2O2+ 2 234.0799 -0.2 + 245.1091 C14H14FN2O+ 1 245.1085 2.53 + 248.0954 C13H13FN2O2+ 2 248.0956 -0.79 + 259.0882 C14H12FN2O2+ 1 259.0877 1.87 + 260.0943 C17H12N2O+ 2 260.0944 -0.34 + 261.1033 C14H14FN2O2+ 2 261.1034 -0.29 + 274.1113 C15H15FN2O2+ 2 274.1112 0.44 + 275.1191 C15H16FN2O2+ 2 275.119 0.09 + 276.1145 C19H16O2+ 4 276.1145 -0.09 + 289.1348 C16H18FN2O2+ 2 289.1347 0.54 + 332.1772 C18H23FN3O2+ 1 332.1769 0.91 + 358.1565 C19H21FN3O3+ 1 358.1561 0.93 + 376.1669 C19H23FN3O4+ 1 376.1667 0.54 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 234.0799 1623644.1 17 + 245.1091 1502861.8 15 + 248.0954 1711457.6 18 + 259.0882 1260126.4 13 + 260.0943 3083790.5 32 + 261.1033 7121343.5 75 + 274.1113 10484901 111 + 275.1191 2593665.5 27 + 276.1145 1200974.1 12 + 289.1348 19698968 209 + 332.1772 65162600 693 + 358.1565 22942010 244 + 376.1669 93926408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083201.txt b/Eawag/MSBNK-Eawag-EQ01083201.txt new file mode 100644 index 0000000000..b1cf2d920b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01083201 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0009000000-5dbdd061b7dc42ec3726 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.31 + 382.1683 C22H25ClN3O+ 1 382.1681 0.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0776 12163613 36 + 382.1683 333138784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083202.txt b/Eawag/MSBNK-Eawag-EQ01083202.txt new file mode 100644 index 0000000000..666be5a021 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083202.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01083202 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01q9-0609000000-75b22a61e21ca9ee4687 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.112 C7H14N+ 1 112.1121 -0.37 + 202.0776 C16H10+ 1 202.0777 -0.54 + 351.1259 C21H20ClN2O+ 1 351.1259 0.09 + 382.1684 C22H25ClN3O+ 1 382.1681 0.76 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 112.112 132287704 735 + 202.0776 11135620 61 + 351.1259 2578364.8 14 + 382.1684 179754080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083203.txt b/Eawag/MSBNK-Eawag-EQ01083203.txt new file mode 100644 index 0000000000..b4076d19a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083203.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01083203 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-337dd7457d213e2925a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.26 + 81.0698 C6H9+ 1 81.0699 -1.15 + 84.0808 C5H10N+ 1 84.0808 0.11 + 112.112 C7H14N+ 1 112.1121 -0.44 + 202.0776 C16H10+ 1 202.0777 -0.61 + 271.0631 C15H12ClN2O+ 1 271.0633 -0.51 + 351.1262 C21H20ClN2O+ 1 351.1259 0.95 + 382.1674 C22H25ClN3O+ 1 382.1681 -1.79 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 58.0651 13624421 91 + 81.0698 4273512 28 + 84.0808 4414004 29 + 112.112 148473216 999 + 202.0776 12627815 84 + 271.0631 3681557 24 + 351.1262 2202797 14 + 382.1674 6307169.5 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083204.txt b/Eawag/MSBNK-Eawag-EQ01083204.txt new file mode 100644 index 0000000000..5aae5c5f52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083204.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01083204 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-5900000000-e120b5a228249c14f588 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0 + 69.0699 C5H9+ 1 69.0699 -0.28 + 70.0652 C4H8N+ 1 70.0651 0.68 + 79.0544 C6H7+ 1 79.0542 1.76 + 81.0699 C6H9+ 1 81.0699 -0.02 + 84.0807 C5H10N+ 1 84.0808 -0.44 + 112.112 C7H14N+ 1 112.1121 -0.24 + 202.0776 C16H10+ 1 202.0777 -0.38 + 271.0632 C15H12ClN2O+ 1 271.0633 -0.29 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 58.0651 57644344 385 + 69.0699 1788851 11 + 70.0652 3043886.2 20 + 79.0544 4277851 28 + 81.0699 13946359 93 + 84.0807 10985175 73 + 112.112 149571120 999 + 202.0776 11178344 74 + 271.0632 4079398.2 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083205.txt b/Eawag/MSBNK-Eawag-EQ01083205.txt new file mode 100644 index 0000000000..526d7af6d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083205.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01083205 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bt9-9510000000-d80187b2906649365593 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.58 + 58.0651 C3H8N+ 1 58.0651 0.2 + 69.0699 C5H9+ 1 69.0699 0.05 + 70.0652 C4H8N+ 1 70.0651 0.46 + 79.0542 C6H7+ 1 79.0542 -0.07 + 81.0699 C6H9+ 1 81.0699 0.17 + 84.0808 C5H10N+ 1 84.0808 0.11 + 112.1121 C7H14N+ 1 112.1121 -0.03 + 125.0153 C7H6Cl+ 1 125.0153 0.05 + 159.0552 C9H7N2O+ 2 159.0553 -0.72 + 202.0778 C16H10+ 1 202.0777 0.37 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0543 1560887.2 23 + 58.0651 67471152 999 + 69.0699 2295470 33 + 70.0652 4636074.5 68 + 79.0542 7103743.5 105 + 81.0699 13294844 196 + 84.0808 12475201 184 + 112.1121 67025208 992 + 125.0153 2574033.2 38 + 159.0552 2471938 36 + 202.0778 12414649 183 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083206.txt b/Eawag/MSBNK-Eawag-EQ01083206.txt new file mode 100644 index 0000000000..c73c694538 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083206.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01083206 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9310000000-fbc3f53f35ddd1a02ea9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.14 + 55.0542 C4H7+ 1 55.0542 -1.01 + 58.0651 C3H8N+ 1 58.0651 -0.39 + 69.0699 C5H9+ 1 69.0699 0.94 + 70.0652 C4H8N+ 1 70.0651 0.46 + 79.0543 C6H7+ 1 79.0542 0.6 + 81.0698 C6H9+ 1 81.0699 -0.96 + 82.0652 C5H8N+ 1 82.0651 1.06 + 84.0808 C5H10N+ 1 84.0808 -0.26 + 103.0543 C8H7+ 1 103.0542 0.4 + 112.112 C7H14N+ 1 112.1121 -0.24 + 125.0152 C7H6Cl+ 1 125.0153 -0.56 + 159.0554 C9H7N2O+ 2 159.0553 0.81 + 202.0777 C16H10+ 1 202.0777 -0.23 + 203.0826 C8H14ClN3O+ 1 203.082 2.98 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 53.0386 1611088 23 + 55.0542 2027834.8 29 + 58.0651 68699368 999 + 69.0699 1688611.2 24 + 70.0652 4096730.2 59 + 79.0543 7984058.5 116 + 81.0698 8168615.5 118 + 82.0652 980333.9 14 + 84.0808 12290657 178 + 103.0543 3079691.8 44 + 112.112 29184886 424 + 125.0152 3751268 54 + 159.0554 1230869 17 + 202.0777 12671378 184 + 203.0826 2713255 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083207.txt b/Eawag/MSBNK-Eawag-EQ01083207.txt new file mode 100644 index 0000000000..9d808f0d98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083207.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01083207 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-b1e454cb429d88ace8bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.65 + 55.0542 C4H7+ 1 55.0542 0.16 + 56.0494 C3H6N+ 1 56.0495 -1.17 + 58.0651 C3H8N+ 1 58.0651 -0.26 + 68.0494 C4H6N+ 1 68.0495 -1.41 + 69.07 C5H9+ 1 69.0699 1.6 + 70.0651 C4H8N+ 1 70.0651 0.14 + 77.0387 C6H5+ 1 77.0386 1.46 + 79.0542 C6H7+ 1 79.0542 -0.27 + 81.0698 C6H9+ 1 81.0699 -0.59 + 82.065 C5H8N+ 1 82.0651 -1.35 + 84.0807 C5H10N+ 1 84.0808 -0.71 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 103.0542 C8H7+ 1 103.0542 -0.05 + 105.0448 C6H5N2+ 1 105.0447 0.88 + 112.1119 C7H14N+ 1 112.1121 -1.6 + 202.0777 C16H10+ 1 202.0777 0.22 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0386 4281406.5 60 + 55.0542 3677544.8 51 + 56.0494 1084439.8 15 + 58.0651 70874024 999 + 68.0494 821290.6 11 + 69.07 1165564.8 16 + 70.0651 4438858.5 62 + 77.0387 1100202.2 15 + 79.0542 7134098 100 + 81.0698 3750597 52 + 82.065 2657248.5 37 + 84.0807 11292399 159 + 95.0491 2502544.5 35 + 103.0542 3151062.5 44 + 105.0448 1639811.4 23 + 112.1119 5682197.5 80 + 202.0777 10651540 150 +// diff --git a/Eawag/MSBNK-Eawag-EQ01083208.txt b/Eawag/MSBNK-Eawag-EQ01083208.txt new file mode 100644 index 0000000000..05a4cbc9cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01083208.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01083208 +RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10832 +CH$NAME: Azelastine +CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24ClN3O +CH$EXACT_MASS: 381.1607901 +CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl +CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 +CH$LINK: CAS 58581-89-8 +CH$LINK: CHEBI 2950 +CH$LINK: KEGG D07483 +CH$LINK: PUBCHEM CID:2267 +CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2180 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min +MS$FOCUSED_ION: BASE_PEAK 382.1677 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9010000000-3211d1359afd5a5951ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.58 + 53.0386 C4H5+ 1 53.0386 0.01 + 55.0543 C4H7+ 1 55.0542 1 + 58.0651 C3H8N+ 1 58.0651 0 + 66.0465 C5H6+ 1 66.0464 0.84 + 68.0496 C4H6N+ 1 68.0495 1.29 + 70.0651 C4H8N+ 1 70.0651 -0.63 + 77.0385 C6H5+ 1 77.0386 -1.11 + 79.0542 C6H7+ 1 79.0542 -0.07 + 82.0651 C5H8N+ 1 82.0651 -0.61 + 84.0807 C5H10N+ 1 84.0808 -0.44 + 89.0387 C7H5+ 1 89.0386 1.66 + 95.0492 C6H7O+ 2 95.0491 0.4 + 98.9998 C5H4Cl+ 1 98.9996 1.48 + 102.0465 C8H6+ 1 102.0464 1.3 + 105.045 C6H5N2+ 1 105.0447 2.33 + 125.015 C7H6Cl+ 1 125.0153 -2.27 + 202.0778 C16H10+ 1 202.0777 0.52 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.023 848000.9 21 + 53.0386 3008903.8 76 + 55.0543 1931417.9 49 + 58.0651 39365496 999 + 66.0465 534105.3 13 + 68.0496 1498569.2 38 + 70.0651 2323117.8 58 + 77.0385 1671421.9 42 + 79.0542 3416687.8 86 + 82.0651 2131969.2 54 + 84.0807 6084646.5 154 + 89.0387 1495164.6 37 + 95.0492 2952150.2 74 + 98.9998 1356700.1 34 + 102.0465 975945.4 24 + 105.045 1395815.8 35 + 125.015 1663035.8 42 + 202.0778 11224297 284 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087201.txt b/Eawag/MSBNK-Eawag-EQ01087201.txt new file mode 100644 index 0000000000..fee608ea0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01087201 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-5bbd5ad65ba255afe471 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.049 C7H7O+ 1 107.0491 -0.97 + 135.0802 C9H11O+ 1 135.0804 -1.57 + 152.1068 C9H14NO+ 1 152.107 -1.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 107.049 1301479.8 15 + 135.0802 85737576 999 + 152.1068 30396866 354 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087202.txt b/Eawag/MSBNK-Eawag-EQ01087202.txt new file mode 100644 index 0000000000..a3e3a4940d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087202.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01087202 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-159fe24f7c43f6361d17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0491 C7H7O+ 1 107.0491 -0.68 + 135.0803 C9H11O+ 1 135.0804 -1.12 + 152.1069 C9H14NO+ 1 152.107 -0.55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 107.0491 15732088 156 + 135.0803 100635112 999 + 152.1069 3136083 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087203.txt b/Eawag/MSBNK-Eawag-EQ01087203.txt new file mode 100644 index 0000000000..7bbb0f1cc4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087203.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01087203 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4r-0900000000-8127a3fbc3cd85c8fd62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.049 C7H7O+ 1 107.0491 -1.25 + 135.0802 C9H11O+ 1 135.0804 -1.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 107.049 51148156 999 + 135.0802 49351436 963 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087204.txt b/Eawag/MSBNK-Eawag-EQ01087204.txt new file mode 100644 index 0000000000..85ea5c018f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087204.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01087204 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-8a24e83b78ab5a04b983 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.049 C7H7O+ 1 107.0491 -0.97 + 135.0803 C9H11O+ 1 135.0804 -0.89 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 107.049 102083912 999 + 135.0803 20266478 198 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087205.txt b/Eawag/MSBNK-Eawag-EQ01087205.txt new file mode 100644 index 0000000000..bf8f2d4e5d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087205.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01087205 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-e31f8dc9d7376efd4897 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.75 + 95.049 C6H7O+ 1 95.0491 -1.21 + 107.0491 C7H7O+ 1 107.0491 -0.76 + 135.0804 C9H11O+ 1 135.0804 -0.44 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0542 1085007.5 12 + 95.049 1110757.8 12 + 107.0491 87321776 999 + 135.0804 3493537.8 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087206.txt b/Eawag/MSBNK-Eawag-EQ01087206.txt new file mode 100644 index 0000000000..d2ab5691e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087206.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01087206 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-7f6f21ae07023aeaca0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.42 + 95.0491 C6H7O+ 1 95.0491 -0.24 + 107.0491 C7H7O+ 1 107.0491 -0.54 + 120.0568 C8H8O+ 1 120.057 -1.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0543 990282.4 12 + 95.0491 2254942.5 28 + 107.0491 80185216 999 + 120.0568 826388.4 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087207.txt b/Eawag/MSBNK-Eawag-EQ01087207.txt new file mode 100644 index 0000000000..fda2d31a08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087207.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01087207 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-5900000000-11de1d26b64a5d73ed6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.37 + 55.0179 C3H3O+ 1 55.0178 0.53 + 65.0386 C5H5+ 1 65.0386 0.56 + 77.0385 C6H5+ 1 77.0386 -0.42 + 79.0542 C6H7+ 1 79.0542 0.02 + 91.0542 C7H7+ 1 91.0542 -0.42 + 95.0491 C6H7O+ 1 95.0491 0 + 107.0491 C7H7O+ 1 107.0491 -0.33 + 115.0543 C9H7+ 1 115.0542 0.65 + 119.0492 C8H7O+ 1 119.0491 0.69 + 120.0569 C8H8O+ 1 120.057 -0.85 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 53.0386 2204192.2 63 + 55.0179 1329090.2 38 + 65.0386 431002.1 12 + 77.0385 2332174.8 67 + 79.0542 6289463 180 + 91.0542 1729335.5 49 + 95.0491 7789401 223 + 107.0491 34766184 999 + 115.0543 858695 24 + 119.0492 375590.9 10 + 120.0569 1230564.6 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01087208.txt b/Eawag/MSBNK-Eawag-EQ01087208.txt new file mode 100644 index 0000000000..22786b6f11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01087208.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01087208 +RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10872 +CH$NAME: 4-Hydroxyamphetamine +CH$NAME: 4-(2-aminopropyl)phenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13NO +CH$EXACT_MASS: 151.099714 +CH$SMILES: CC(CC1=CC=C(C=C1)O)N +CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 +CH$LINK: CAS 103-86-6 +CH$LINK: CHEBI 103855 +CH$LINK: PUBCHEM CID:3651 +CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3525 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.579 min +MS$FOCUSED_ION: BASE_PEAK 135.0802 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6s-9300000000-ffe62efdb5dd3fbd7400 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.16 + 53.0386 C4H5+ 1 53.0386 -0.14 + 55.0178 C3H3O+ 1 55.0178 0.11 + 59.0492 C3H7O+ 1 59.0491 1.37 + 63.0229 C5H3+ 1 63.0229 -0.55 + 65.0386 C5H5+ 1 65.0386 0.1 + 77.0386 C6H5+ 1 77.0386 -0.12 + 79.0542 C6H7+ 1 79.0542 0.22 + 81.0334 C5H5O+ 1 81.0335 -1.23 + 89.0386 C7H5+ 1 89.0386 0.29 + 91.0542 C7H7+ 1 91.0542 -0.17 + 94.0413 C6H6O+ 1 94.0413 -0.67 + 95.0491 C6H7O+ 1 95.0491 -0.24 + 107.0491 C7H7O+ 1 107.0491 -0.33 + 115.0542 C9H7+ 1 115.0542 -0.35 + 119.0491 C8H7O+ 1 119.0491 -0.21 + 120.0569 C8H8O+ 1 120.057 -0.4 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.0229 2725786.2 197 + 53.0386 4545527 328 + 55.0178 3580368.2 258 + 59.0492 159962.6 11 + 63.0229 187267 13 + 65.0386 1436158.5 103 + 77.0386 5428301 392 + 79.0542 4669885 337 + 81.0334 671652.8 48 + 89.0386 216681.3 15 + 91.0542 3184085.5 230 + 94.0413 517092.2 37 + 95.0491 13817890 999 + 107.0491 12828576 927 + 115.0542 700994.1 50 + 119.0491 960404.6 69 + 120.0569 597544.4 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089301.txt b/Eawag/MSBNK-Eawag-EQ01089301.txt new file mode 100644 index 0000000000..64d1fec929 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089301.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01089301 +RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10893 +CH$NAME: Fenoxaprop-P-ethyl +CH$NAME: Fenoxaprop-ethyl +CH$NAME: ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H16ClNO5 +CH$EXACT_MASS: 361.0717003 +CH$SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl +CH$IUPAC: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 +CH$LINK: CAS 66441-23-4 +CH$LINK: CHEBI 5008 +CH$LINK: KEGG C11024 +CH$LINK: PUBCHEM CID:47938 +CH$LINK: INCHIKEY PQKBPHSEKWERTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.081 min +MS$FOCUSED_ION: BASE_PEAK 362.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0009000000-b60e5156cae4471a103d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 288.0423 C15H11ClNO3+ 2 288.0422 0.26 + 362.079 C18H17ClNO5+ 1 362.079 0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 288.0423 5991829 64 + 362.079 93224784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089302.txt b/Eawag/MSBNK-Eawag-EQ01089302.txt new file mode 100644 index 0000000000..784a66ba26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089302.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01089302 +RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10893 +CH$NAME: Fenoxaprop-P-ethyl +CH$NAME: Fenoxaprop-ethyl +CH$NAME: ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H16ClNO5 +CH$EXACT_MASS: 361.0717003 +CH$SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl +CH$IUPAC: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 +CH$LINK: CAS 66441-23-4 +CH$LINK: CHEBI 5008 +CH$LINK: KEGG C11024 +CH$LINK: PUBCHEM CID:47938 +CH$LINK: INCHIKEY PQKBPHSEKWERTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.081 min +MS$FOCUSED_ION: BASE_PEAK 362.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0092000000-1433168cc5e5b80240ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.049 C8H7O+ 2 119.0491 -0.83 + 121.0647 C8H9O+ 2 121.0648 -0.53 + 238.0497 C14H8NO3+ 1 238.0499 -0.83 + 244.0522 C14H11ClNO+ 2 244.0524 -0.83 + 260.0471 C14H11ClNO2+ 2 260.0473 -0.88 + 270.0313 C18H6O3+ 2 270.0311 0.74 + 288.0421 C15H11ClNO3+ 2 288.0422 -0.38 + 334.0475 C16H13ClNO5+ 1 334.0477 -0.63 + 362.0791 C18H17ClNO5+ 1 362.079 0.29 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 119.049 2055968.8 33 + 121.0647 2725368.8 44 + 238.0497 1731818.2 28 + 244.0522 3665483 60 + 260.0471 1515429.1 24 + 270.0313 963760.9 15 + 288.0421 60600412 999 + 334.0475 1838749.6 30 + 362.0791 17679264 291 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089303.txt b/Eawag/MSBNK-Eawag-EQ01089303.txt new file mode 100644 index 0000000000..280d2ff475 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089303.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01089303 +RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10893 +CH$NAME: Fenoxaprop-P-ethyl +CH$NAME: Fenoxaprop-ethyl +CH$NAME: ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H16ClNO5 +CH$EXACT_MASS: 361.0717003 +CH$SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl +CH$IUPAC: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 +CH$LINK: CAS 66441-23-4 +CH$LINK: CHEBI 5008 +CH$LINK: KEGG C11024 +CH$LINK: PUBCHEM CID:47938 +CH$LINK: INCHIKEY PQKBPHSEKWERTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.081 min +MS$FOCUSED_ION: BASE_PEAK 362.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ri-1690000000-70fa2b1d514eb1a32af2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.34 + 65.0386 C5H5+ 1 65.0386 -0.31 + 73.0283 C3H5O2+ 1 73.0284 -1.17 + 91.0542 C7H7+ 1 91.0542 0.17 + 93.0697 C7H9+ 1 93.0699 -2.13 + 94.0413 C6H6O+ 1 94.0413 -0.47 + 95.0491 C6H7O+ 1 95.0491 -0.96 + 103.0542 C8H7+ 1 103.0542 -0.13 + 107.049 C7H7O+ 1 107.0491 -1.76 + 119.0492 C8H7O+ 2 119.0491 0.19 + 120.0568 C8H8O+ 1 120.057 -1.41 + 121.0648 C8H9O+ 2 121.0648 0.1 + 139.9898 C6H3ClNO+ 2 139.9898 0.3 + 167.9845 C7H3ClNO2+ 2 167.9847 -1.22 + 181.089 C13H11N+ 1 181.0886 2.28 + 209.047 C13H7NO2+ 1 209.0471 -0.65 + 209.0832 C14H11NO+ 1 209.0835 -1.35 + 229.0285 C13H8ClNO+ 2 229.0289 -1.52 + 238.0499 C14H8NO3+ 1 238.0499 -0.06 + 244.0162 C13H7ClNO2+ 2 244.016 0.83 + 244.0523 C14H11ClNO+ 2 244.0524 -0.33 + 260.0472 C14H11ClNO2+ 2 260.0473 -0.29 + 261.0186 C13H8ClNO3+ 2 261.0187 -0.28 + 262.0269 C13H9ClNO3+ 2 262.0265 1.22 + 288.0422 C15H11ClNO3+ 2 288.0422 0.15 + 334.0487 C16H13ClNO5+ 1 334.0477 3.21 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.0179 378026.6 21 + 65.0386 405705.3 23 + 73.0283 415909.2 23 + 91.0542 4307693.5 247 + 93.0697 815740.2 46 + 94.0413 398736.9 22 + 95.0491 588452.5 33 + 103.0542 2701614.5 155 + 107.049 292728.8 16 + 119.0492 8975694 516 + 120.0568 1995442.1 114 + 121.0648 9784233 562 + 139.9898 427645 24 + 167.9845 2062258 118 + 181.089 321027.8 18 + 209.047 593029.6 34 + 209.0832 1266302.1 72 + 229.0285 415108.9 23 + 238.0499 2779258.8 159 + 244.0162 1819843.9 104 + 244.0523 4807019 276 + 260.0472 5277838 303 + 261.0186 1690571.8 97 + 262.0269 1356323.2 78 + 288.0422 17369950 999 + 334.0487 517145.7 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089304.txt b/Eawag/MSBNK-Eawag-EQ01089304.txt new file mode 100644 index 0000000000..3ec53c143b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089304.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ01089304 +RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10893 +CH$NAME: Fenoxaprop-P-ethyl +CH$NAME: Fenoxaprop-ethyl +CH$NAME: ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H16ClNO5 +CH$EXACT_MASS: 361.0717003 +CH$SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl +CH$IUPAC: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 +CH$LINK: CAS 66441-23-4 +CH$LINK: CHEBI 5008 +CH$LINK: KEGG C11024 +CH$LINK: PUBCHEM CID:47938 +CH$LINK: INCHIKEY PQKBPHSEKWERTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 43609 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.081 min +MS$FOCUSED_ION: BASE_PEAK 362.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-5930000000-c3b78bff10055b324334 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.38 + 65.0386 C5H5+ 1 65.0386 0.05 + 73.0286 C3H5O2+ 2 73.0284 2.9 + 75.0231 C6H3+ 1 75.0229 2.12 + 77.0386 C6H5+ 1 77.0386 0.04 + 79.0541 C6H7+ 1 79.0542 -2.02 + 81.0336 C5H5O+ 2 81.0335 1.4 + 91.0542 C7H7+ 1 91.0542 0.08 + 92.0258 C6H4O+ 2 92.0257 1.18 + 93.0699 C7H9+ 1 93.0699 -0.24 + 94.0413 C6H6O+ 1 94.0413 -0.47 + 95.0491 C6H7O+ 1 95.0491 -0.31 + 103.0542 C8H7+ 1 103.0542 -0.27 + 109.0285 C6H5O2+ 2 109.0284 1.2 + 119.0492 C8H7O+ 2 119.0491 0.64 + 120.0569 C8H8O+ 2 120.057 -0.71 + 121.0648 C8H9O+ 2 121.0648 0.16 + 139.9897 C6H3ClNO+ 2 139.9898 -0.47 + 154.0057 C10H2O2+ 2 154.0049 4.72 + 164.05 C12H6N+ 1 164.0495 3.33 + 165.0576 C12H7N+ 1 165.0573 1.67 + 166.0057 C8H5ClNO+ 2 166.0054 1.42 + 167.9847 C7H3ClNO2+ 2 167.9847 0.23 + 180.0808 C13H10N+ 1 180.0808 -0.02 + 181.0891 C13H11N+ 1 181.0886 2.79 + 183.068 C12H9NO+ 1 183.0679 0.7 + 200.026 C12H7ClN+ 2 200.0262 -0.83 + 217.0287 C12H8ClNO+ 2 217.0289 -1.06 + 229.0291 C13H8ClNO+ 2 229.0289 0.95 + 232.0519 C16H8O2+ 2 232.0519 -0.08 + 238.0498 C14H8NO3+ 1 238.0499 -0.13 + 242.0366 C14H9ClNO+ 2 242.0367 -0.53 + 244.0165 C13H7ClNO2+ 2 244.016 2.08 + 244.0526 C14H11ClNO+ 2 244.0524 0.86 + 245.0241 C13H8ClNO2+ 2 245.0238 1.18 + 260.0476 C14H11ClNO2+ 2 260.0473 1.12 + 261.0188 C13H8ClNO3+ 2 261.0187 0.19 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0179 453540.9 49 + 65.0386 1791181.2 197 + 73.0286 410744.4 45 + 75.0231 147460.9 16 + 77.0386 762576.2 83 + 79.0541 632098.1 69 + 81.0336 262387.4 28 + 91.0542 9073317 999 + 92.0258 584075.1 64 + 93.0699 2152251.5 236 + 94.0413 438818.7 48 + 95.0491 1047870.4 115 + 103.0542 4875485.5 536 + 109.0285 378095.8 41 + 119.0492 5356980 589 + 120.0569 1904592.1 209 + 121.0648 8650337 952 + 139.9897 1254882.2 138 + 154.0057 219570.7 24 + 164.05 365000.1 40 + 165.0576 1344072.8 147 + 166.0057 331125.2 36 + 167.9847 1428916.8 157 + 180.0808 337209.2 37 + 181.0891 450869.5 49 + 183.068 481585.6 53 + 200.026 637675.2 70 + 217.0287 745063.6 82 + 229.0291 324529.6 35 + 232.0519 811398.1 89 + 238.0498 1052070.8 115 + 242.0366 1679053.6 184 + 244.0165 2120357.2 233 + 244.0526 1227464.1 135 + 245.0241 356226.4 39 + 260.0476 1706249.2 187 + 261.0188 588418.5 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089501.txt b/Eawag/MSBNK-Eawag-EQ01089501.txt new file mode 100644 index 0000000000..ba8ea317a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089501.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01089501 +RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10895 +CH$NAME: Fluroxypyr-meptyl +CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21Cl2FN2O3 +CH$EXACT_MASS: 366.0913261 +CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F +CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) +CH$LINK: CAS 69377-81-7 +CH$LINK: PUBCHEM CID:54745 +CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49451 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.531 min +MS$FOCUSED_ION: BASE_PEAK 389.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.0986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-68216a3b9ab59110243b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 236.9627 C7H4Cl2FN2O2+ 3 236.9628 -0.62 + 254.9733 C7H6Cl2FN2O3+ 2 254.9734 -0.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 236.9627 111736.4 37 + 254.9733 3012991.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089502.txt b/Eawag/MSBNK-Eawag-EQ01089502.txt new file mode 100644 index 0000000000..816b796f26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089502.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01089502 +RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10895 +CH$NAME: Fluroxypyr-meptyl +CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21Cl2FN2O3 +CH$EXACT_MASS: 366.0913261 +CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F +CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) +CH$LINK: CAS 69377-81-7 +CH$LINK: PUBCHEM CID:54745 +CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49451 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.531 min +MS$FOCUSED_ION: BASE_PEAK 389.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.0986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zg0-0190000000-b3ee2ecb46afbd42a5bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.74 + 71.0854 C5H11+ 1 71.0855 -1.29 + 196.9679 C5H4Cl2FN2O+ 2 196.9679 -0.19 + 208.9679 C6H4Cl2FN2O+ 2 208.9679 0 + 236.9629 C7H4Cl2FN2O2+ 2 236.9628 0.21 + 254.9734 C7H6Cl2FN2O3+ 2 254.9734 0.16 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 56122.9 50 + 71.0854 45705.8 41 + 196.9679 492214.9 447 + 208.9679 920564.1 836 + 236.9629 818715.2 743 + 254.9734 1099590.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089503.txt b/Eawag/MSBNK-Eawag-EQ01089503.txt new file mode 100644 index 0000000000..5a1b006018 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089503.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01089503 +RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10895 +CH$NAME: Fluroxypyr-meptyl +CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21Cl2FN2O3 +CH$EXACT_MASS: 366.0913261 +CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F +CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) +CH$LINK: CAS 69377-81-7 +CH$LINK: PUBCHEM CID:54745 +CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49451 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.531 min +MS$FOCUSED_ION: BASE_PEAK 389.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.0986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0590000000-63f3e321afc25b082cdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 1.61 + 71.0856 C5H11+ 1 71.0855 0.54 + 180.973 C5H4Cl2FN2+ 2 180.973 -0.12 + 196.9678 C5H4Cl2FN2O+ 2 196.9679 -0.42 + 208.9679 C6H4Cl2FN2O+ 2 208.9679 -0.3 + 236.9626 C7H4Cl2FN2O2+ 3 236.9628 -1.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.07 55490.1 32 + 71.0856 57824.5 33 + 180.973 657976.8 381 + 196.9678 383858.2 222 + 208.9679 1724788.8 999 + 236.9626 141468.9 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089504.txt b/Eawag/MSBNK-Eawag-EQ01089504.txt new file mode 100644 index 0000000000..fb4e8e4d1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089504.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01089504 +RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10895 +CH$NAME: Fluroxypyr-meptyl +CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21Cl2FN2O3 +CH$EXACT_MASS: 366.0913261 +CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F +CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) +CH$LINK: CAS 69377-81-7 +CH$LINK: PUBCHEM CID:54745 +CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49451 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.531 min +MS$FOCUSED_ION: BASE_PEAK 389.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.0986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0920000000-358e9de9e0ef182c4529 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.61 + 71.0855 C5H11+ 1 71.0855 -0.64 + 146.0041 C5H4ClFN2+ 2 146.0042 -0.53 + 163.0069 C5H5ClFN2O+ 3 163.0069 -0.08 + 178.977 C8H2ClNO2+ 2 178.9769 1.02 + 180.973 C5H4Cl2FN2+ 2 180.973 -0.21 + 196.9678 C5H4Cl2FN2O+ 2 196.9679 -0.5 + 208.9678 C6H4Cl2FN2O+ 2 208.9679 -0.37 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0699 67758.4 44 + 71.0855 34340.5 22 + 146.0041 49214.1 32 + 163.0069 100445.8 65 + 178.977 85622 55 + 180.973 1531288.4 999 + 196.9678 314655.8 205 + 208.9678 565634.8 369 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089505.txt b/Eawag/MSBNK-Eawag-EQ01089505.txt new file mode 100644 index 0000000000..58829cd67a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089505.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01089505 +RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10895 +CH$NAME: Fluroxypyr-meptyl +CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21Cl2FN2O3 +CH$EXACT_MASS: 366.0913261 +CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F +CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) +CH$LINK: CAS 69377-81-7 +CH$LINK: PUBCHEM CID:54745 +CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49451 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.531 min +MS$FOCUSED_ION: BASE_PEAK 389.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.0986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-736ec0a28c2a29fcfe32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.81 + 62.9634 CClO+ 1 62.9632 2.67 + 133.9561 C4H2Cl2N+ 2 133.9559 1.33 + 144.9966 C5H3ClFN2+ 2 144.9963 1.53 + 146.0042 C5H4ClFN2+ 2 146.0042 0.2 + 151.9462 C4HCl2FN+ 1 151.9465 -1.58 + 160.967 C5H3Cl2N2+ 3 160.9668 1.22 + 163.0069 C5H5ClFN2O+ 3 163.0069 -0.26 + 178.9575 C5H2Cl2FN2+ 1 178.9574 0.58 + 178.9768 C8H2ClNO2+ 2 178.9769 -0.35 + 180.973 C5H4Cl2FN2+ 2 180.973 0.05 + 196.9679 C5H4Cl2FN2O+ 2 196.9679 -0.19 + 208.968 C6H4Cl2FN2O+ 2 208.9679 0.22 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0699 66780.2 66 + 62.9634 30982.6 31 + 133.9561 79936.3 80 + 144.9966 28032.8 28 + 146.0042 127767.1 128 + 151.9462 66854.8 66 + 160.967 89526.4 89 + 163.0069 250547.8 251 + 178.9575 51646.3 51 + 178.9768 229086.8 229 + 180.973 997052.8 999 + 196.9679 323258.1 323 + 208.968 86212.8 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094251.txt b/Eawag/MSBNK-Eawag-EQ01094251.txt new file mode 100644 index 0000000000..c8596b8e21 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094251.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01094251 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0009000000-74e4d843113b43f1d31b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0788 C16H10- 1 202.0788 0.06 + 339.1028 C23H15O3- 1 339.1027 0.32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0788 1351147.5 38 + 339.1028 35129216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094252.txt b/Eawag/MSBNK-Eawag-EQ01094252.txt new file mode 100644 index 0000000000..f321fcaa34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094252.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01094252 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0509000000-0332026537373b88d31b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0296 C9H5O2- 1 145.0295 0.38 + 160.0166 C9H4O3- 1 160.0166 -0.24 + 167.0866 C13H11- 1 167.0866 -0.12 + 172.0166 C10H4O3- 1 172.0166 -0.15 + 202.0787 C16H10- 1 202.0788 -0.31 + 339.1028 C23H15O3- 1 339.1027 0.32 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 145.0296 2194705 114 + 160.0166 1157840.8 60 + 167.0866 7068139.5 367 + 172.0166 721626.5 37 + 202.0787 1067683.4 55 + 339.1028 19192098 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094253.txt b/Eawag/MSBNK-Eawag-EQ01094253.txt new file mode 100644 index 0000000000..06b4191780 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094253.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094253 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-e6ca16dffd2af019554e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0216 C9H4O2- 1 144.0217 -0.48 + 145.0295 C9H5O2- 1 145.0295 -0.36 + 160.0164 C9H4O3- 1 160.0166 -1 + 167.0865 C13H11- 1 167.0866 -0.58 + 172.0162 C10H4O3- 1 172.0166 -2.01 + 202.0788 C16H10- 1 202.0788 0.14 + 339.1027 C23H15O3- 1 339.1027 -0.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 144.0216 815925.7 66 + 145.0295 2252131.2 184 + 160.0164 1070191.2 87 + 167.0865 12167855 999 + 172.0162 516920.9 42 + 202.0788 1164000 95 + 339.1027 929806.4 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094254.txt b/Eawag/MSBNK-Eawag-EQ01094254.txt new file mode 100644 index 0000000000..95757e44b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094254.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094254 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-016924764179936ebefe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0268 C8H4O- 1 116.0268 0.18 + 144.0217 C9H4O2- 1 144.0217 0.26 + 145.0296 C9H5O2- 1 145.0295 0.69 + 160.0165 C9H4O3- 1 160.0166 -0.43 + 165.0712 C13H9- 1 165.071 1.42 + 167.0866 C13H11- 1 167.0866 0.15 + 202.0787 C16H10- 1 202.0788 -0.69 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 116.0268 945862.7 88 + 144.0217 1010860.1 95 + 145.0296 1851163.9 174 + 160.0165 273064.6 25 + 165.0712 739727.8 69 + 167.0866 10623901 999 + 202.0787 977842.4 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094255.txt b/Eawag/MSBNK-Eawag-EQ01094255.txt new file mode 100644 index 0000000000..d9d39b86fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094255.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01094255 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0910000000-bdbb5803f120bd06799b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.72 + 92.0268 C6H4O- 1 92.0268 0.8 + 116.0267 C8H4O- 1 116.0268 -0.61 + 144.0214 C9H4O2- 1 144.0217 -2.17 + 145.0295 C9H5O2- 1 145.0295 -0.15 + 165.0708 C13H9- 1 165.071 -1.07 + 167.0865 C13H11- 1 167.0866 -0.67 + 202.0788 C16H10- 1 202.0788 -0.24 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 88.0318 446980.4 108 + 92.0268 279553.1 67 + 116.0267 1805307.4 436 + 144.0214 302181.9 73 + 145.0295 1128011.1 272 + 165.0708 1661431.9 401 + 167.0865 4129440.8 999 + 202.0788 1367978.4 330 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094256.txt b/Eawag/MSBNK-Eawag-EQ01094256.txt new file mode 100644 index 0000000000..56171e69eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094256.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094256 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-2910000000-7f5a91935ade3f13ba55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0319 C7H4- 1 88.0318 0.49 + 92.0267 C6H4O- 1 92.0268 -1.11 + 116.0268 C8H4O- 1 116.0268 0.24 + 145.0295 C9H5O2- 1 145.0295 -0.15 + 165.0709 C13H9- 1 165.071 -0.33 + 167.0865 C13H11- 1 167.0866 -0.49 + 202.0788 C16H10- 1 202.0788 -0.16 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 88.0319 2069983.6 803 + 92.0267 342332.1 132 + 116.0268 2573772.2 999 + 145.0295 784252.9 304 + 165.0709 2473610 960 + 167.0865 1436924.6 557 + 202.0788 1149957.9 446 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094257.txt b/Eawag/MSBNK-Eawag-EQ01094257.txt new file mode 100644 index 0000000000..0dc4cbc47d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094257.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01094257 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9320000000-e4205984655fc7998684 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.11 + 92.0268 C6H4O- 1 92.0268 0.55 + 116.0267 C8H4O- 1 116.0268 -0.22 + 165.0708 C13H9- 1 165.071 -0.89 + 202.0789 C16H10- 1 202.0788 0.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 88.0318 5372560 999 + 92.0268 93538.5 17 + 116.0267 812817.9 151 + 165.0708 1091926.6 203 + 202.0789 1242305.5 231 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094258.txt b/Eawag/MSBNK-Eawag-EQ01094258.txt new file mode 100644 index 0000000000..4ab190fd77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094258.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01094258 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9010000000-6277b06813ffd573fb43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.55 + 202.0788 C16H10- 1 202.0788 0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 88.0318 6405940.5 999 + 202.0788 1125421.9 175 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094259.txt b/Eawag/MSBNK-Eawag-EQ01094259.txt new file mode 100644 index 0000000000..1f4c519eb2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094259.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01094259 +RECORD_TITLE: Diphacinone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10942 +CH$NAME: Diphacinone +CH$NAME: 2-(2,2-diphenylacetyl)indene-1,3-dione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H16O3 +CH$EXACT_MASS: 340.1099444 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H +CH$LINK: CAS 82-66-6 +CH$LINK: CHEBI 81896 +CH$LINK: KEGG D07136 +CH$LINK: PUBCHEM CID:6719 +CH$LINK: INCHIKEY JYGLAHSAISAEAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6463 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.876 min +MS$FOCUSED_ION: BASE_PEAK 339.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-9020000000-bef04e10ee65c0f3507e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.03 + 202.0788 C16H10- 1 202.0788 0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 88.0318 4472729 999 + 202.0788 1234695.5 275 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097201.txt b/Eawag/MSBNK-Eawag-EQ01097201.txt new file mode 100644 index 0000000000..b0643b183d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097201.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01097201 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0190000000-f70bd6e0752beaf1851d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.112 C6H14N+ 1 100.1121 -1.07 + 154.0053 C7H5ClNO+ 2 154.0054 -0.99 + 198.0319 C9H9ClNO2+ 1 198.0316 1.35 + 203.083 C10H16ClO2+ 1 203.0833 -1.6 + 271.1206 C13H20ClN2O2+ 1 271.1208 -0.81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 100.112 115381528 160 + 154.0053 21662258 30 + 198.0319 17039330 23 + 203.083 12108978 16 + 271.1206 719866048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097202.txt b/Eawag/MSBNK-Eawag-EQ01097202.txt new file mode 100644 index 0000000000..8d2e110d56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097202.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01097202 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0910000000-1f269c77716d28774b48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.112 C6H14N+ 1 100.1121 -1.07 + 118.1223 C6H16NO+ 1 118.1226 -2.56 + 154.0053 C7H5ClNO+ 2 154.0054 -0.89 + 198.0315 C9H9ClNO2+ 1 198.0316 -0.81 + 203.0828 C10H16ClO2+ 1 203.0833 -2.73 + 271.1206 C13H20ClN2O2+ 1 271.1208 -0.7 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 100.112 353824736 999 + 118.1223 5954606 16 + 154.0053 147378672 416 + 198.0315 72653296 205 + 203.0828 14216766 40 + 271.1206 79781040 225 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097203.txt b/Eawag/MSBNK-Eawag-EQ01097203.txt new file mode 100644 index 0000000000..0f53c46a8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097203.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01097203 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-82a7f5676b509d0e8294 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.17 + 100.112 C6H14N+ 1 100.1121 -0.69 + 118.1227 C6H16NO+ 2 118.1226 0.28 + 154.0053 C7H5ClNO+ 2 154.0054 -0.79 + 198.0316 C9H9ClNO2+ 1 198.0316 -0.19 + 203.0828 C10H16ClO2+ 1 203.0833 -2.65 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0807 24410476 65 + 100.112 370122272 999 + 118.1227 9467922 25 + 154.0053 262902736 709 + 198.0316 124247912 335 + 203.0828 15028727 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097204.txt b/Eawag/MSBNK-Eawag-EQ01097204.txt new file mode 100644 index 0000000000..18b637af76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097204.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01097204 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-d81897c73b583e22a974 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.43 + 100.112 C6H14N+ 1 100.1121 -0.76 + 118.1226 C6H16NO+ 2 118.1226 -0.1 + 154.0053 C7H5ClNO+ 2 154.0054 -0.89 + 198.0315 C9H9ClNO2+ 1 198.0316 -0.5 + 203.0828 C10H16ClO2+ 1 203.0833 -2.5 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0807 62908092 193 + 100.112 231738016 713 + 118.1226 5641295 17 + 154.0053 324319936 999 + 198.0315 67087724 206 + 203.0828 15144271 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097205.txt b/Eawag/MSBNK-Eawag-EQ01097205.txt new file mode 100644 index 0000000000..b592b4145f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097205.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01097205 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1900000000-87c893c5f4b835b098ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.85 + 90.034 C6H4N+ 1 90.0338 1.79 + 98.9998 C5H4Cl+ 1 98.9996 1.94 + 100.112 C6H14N+ 1 100.1121 -0.84 + 126.0104 C6H5ClN+ 2 126.0105 -1.02 + 144.0209 C6H7ClNO+ 2 144.0211 -1.2 + 154.0053 C7H5ClNO+ 2 154.0054 -0.99 + 198.0316 C9H9ClNO2+ 1 198.0316 -0.04 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0807 73670544 228 + 90.034 7263159.5 22 + 98.9998 6009594 18 + 100.112 117240184 363 + 126.0104 21194954 65 + 144.0209 11310243 35 + 154.0053 322399232 999 + 198.0316 18784038 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097206.txt b/Eawag/MSBNK-Eawag-EQ01097206.txt new file mode 100644 index 0000000000..3b65353793 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097206.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01097206 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-3900000000-7b0cd0f8f295da6c267f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 -0.33 + 90.0337 C6H4N+ 1 90.0338 -1.18 + 91.0418 C6H5N+ 1 91.0417 1.54 + 98.9995 C5H4Cl+ 1 98.9996 -0.76 + 100.112 C6H14N+ 1 100.1121 -0.46 + 108.0444 C6H6NO+ 2 108.0444 0.26 + 109.0521 C6H7NO+ 1 109.0522 -1.14 + 126.0104 C6H5ClN+ 2 126.0105 -1.08 + 144.0208 C6H7ClNO+ 2 144.0211 -1.63 + 154.0053 C7H5ClNO+ 2 154.0054 -0.69 + 198.0319 C9H9ClNO2+ 1 198.0316 1.27 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 72.0808 51615116 273 + 90.0337 23404940 123 + 91.0418 2890187.5 15 + 98.9995 27855200 147 + 100.112 42904496 227 + 108.0444 2236911.8 11 + 109.0521 3873347.2 20 + 126.0104 45651968 241 + 144.0208 23428900 124 + 154.0053 188602528 999 + 198.0319 2044747.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097207.txt b/Eawag/MSBNK-Eawag-EQ01097207.txt new file mode 100644 index 0000000000..801a05a536 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097207.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01097207 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0005-9300000000-2e8efe022c8206e41225 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.25 + 72.0807 C4H10N+ 1 72.0808 -0.64 + 72.9839 C3H2Cl+ 1 72.984 -0.78 + 81.0335 C5H5O+ 1 81.0335 -0.1 + 90.0338 C6H4N+ 1 90.0338 -0.42 + 91.0417 C6H5N+ 1 91.0417 0.28 + 98.9996 C5H4Cl+ 1 98.9996 -0.37 + 108.0445 C6H6NO+ 2 108.0444 0.9 + 126.0104 C6H5ClN+ 2 126.0105 -0.9 + 154.0053 C7H5ClNO+ 2 154.0054 -0.79 + 203.0833 C10H16ClO2+ 1 203.0833 -0.4 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0229 22347826 184 + 72.0807 20297426 167 + 72.9839 13421213 111 + 81.0335 3822289.2 31 + 90.0338 77549720 641 + 91.0417 16500877 136 + 98.9996 120741984 999 + 108.0445 5354289 44 + 126.0104 46103020 381 + 154.0053 55059076 455 + 203.0833 10442011 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097208.txt b/Eawag/MSBNK-Eawag-EQ01097208.txt new file mode 100644 index 0000000000..fd4a297c3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097208.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01097208 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006w-9000000000-3743234bd9d3341bc717 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.86 + 64.018 C4H2N+ 1 64.0182 -2.18 + 72.0808 C4H10N+ 1 72.0808 0.1 + 72.9839 C3H2Cl+ 1 72.984 -0.89 + 90.0337 C6H4N+ 1 90.0338 -1.35 + 91.0415 C6H5N+ 1 91.0417 -1.14 + 98.9995 C5H4Cl+ 1 98.9996 -0.99 + 126.0104 C6H5ClN+ 2 126.0105 -0.54 + 144.0212 C6H7ClNO+ 2 144.0211 0.7 + 154.0054 C7H5ClNO+ 2 154.0054 0.2 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0229 53284712 365 + 64.018 7642515.5 52 + 72.0808 3784121.8 25 + 72.9839 87041224 596 + 90.0337 59354272 406 + 91.0415 23936196 164 + 98.9995 145690096 999 + 126.0104 13959737 95 + 144.0212 3603389.5 24 + 154.0054 5920184.5 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097209.txt b/Eawag/MSBNK-Eawag-EQ01097209.txt new file mode 100644 index 0000000000..1bcf8eb884 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097209.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01097209 +RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10972 +CH$NAME: Chloroprocaine +CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H19ClN2O2 +CH$EXACT_MASS: 270.1135055 +CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl +CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 +CH$LINK: CAS 133-16-4 +CH$LINK: CHEBI 3636 +CH$LINK: KEGG C07877 +CH$LINK: PUBCHEM CID:8612 +CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8293 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.385 min +MS$FOCUSED_ION: BASE_PEAK 271.1203 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-9000000000-8093a6811198151ee8a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0152 C5H2+ 1 62.0151 1.47 + 63.0229 C5H3+ 1 63.0229 -0.37 + 64.0182 C4H2N+ 1 64.0182 0.44 + 64.0309 C5H4+ 1 64.0308 1.71 + 72.9839 C3H2Cl+ 1 72.984 -0.26 + 90.0339 C6H4N+ 1 90.0338 0.68 + 91.0417 C6H5N+ 1 91.0417 0.2 + 98.9996 C5H4Cl+ 1 98.9996 0.09 + 203.0832 C10H16ClO2+ 1 203.0833 -0.77 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 62.0152 1981533 16 + 63.0229 56104592 455 + 64.0182 13133759 106 + 64.0309 5047749.5 40 + 72.9839 123145824 999 + 90.0339 21050178 170 + 91.0417 14253371 115 + 98.9996 58013676 470 + 203.0832 11894387 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097401.txt b/Eawag/MSBNK-Eawag-EQ01097401.txt new file mode 100644 index 0000000000..0f6880d848 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097401.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01097401 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0090000000-5f05b3d5d6fb02e0a929 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.1277 C8H16N+ 1 126.1277 -0.46 + 202.0775 C16H10+ 1 202.0777 -0.76 + 275.2116 C17H27N2O+ 1 275.2118 -0.57 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 126.1277 21944034 38 + 202.0775 41036056 72 + 275.2116 563844160 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097402.txt b/Eawag/MSBNK-Eawag-EQ01097402.txt new file mode 100644 index 0000000000..9cf25354f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097402.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01097402 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0950000000-b5ba0d5270c7c98a9668 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.1276 C8H16N+ 1 126.1277 -0.76 + 202.0776 C16H10+ 1 202.0777 -0.46 + 275.2118 C17H27N2O+ 1 275.2118 -0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 126.1276 438208480 999 + 202.0776 36851752 84 + 275.2118 244666352 557 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097403.txt b/Eawag/MSBNK-Eawag-EQ01097403.txt new file mode 100644 index 0000000000..3a42ba2697 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097403.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01097403 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-8de6c8a18729358d5edb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.1276 C8H16N+ 1 126.1277 -1 + 202.0777 C16H10+ 1 202.0777 -0.23 + 275.212 C17H27N2O+ 1 275.2118 0.65 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 126.1276 501395040 999 + 202.0777 37083748 73 + 275.212 10145175 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097404.txt b/Eawag/MSBNK-Eawag-EQ01097404.txt new file mode 100644 index 0000000000..b23fe052c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097404.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01097404 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-f1209e6dfa37b36223d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0808 C5H10N+ 1 84.0808 -0.16 + 98.0964 C6H12N+ 1 98.0964 -0.64 + 126.1276 C8H16N+ 1 126.1277 -0.94 + 202.0776 C16H10+ 1 202.0777 -0.46 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.0808 18254730 31 + 98.0964 8900415 15 + 126.1276 573906944 999 + 202.0776 41074780 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097405.txt b/Eawag/MSBNK-Eawag-EQ01097405.txt new file mode 100644 index 0000000000..c75d2e389b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097405.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01097405 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-2900000000-9c33b9765a5c13d020c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.49 + 84.0808 C5H10N+ 1 84.0808 -0.07 + 98.0964 C6H12N+ 1 98.0964 -0.49 + 126.1277 C8H16N+ 1 126.1277 -0.46 + 202.0777 C16H10+ 1 202.0777 0.14 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0494 9505728 24 + 84.0808 68017576 173 + 98.0964 20409636 52 + 126.1277 390810912 999 + 202.0777 39123016 100 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097406.txt b/Eawag/MSBNK-Eawag-EQ01097406.txt new file mode 100644 index 0000000000..62626fbab2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097406.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01097406 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-5910000000-22046a21c9b74f574238 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.22 + 70.065 C4H8N+ 1 70.0651 -1.28 + 84.0808 C5H10N+ 1 84.0808 -0.26 + 98.0964 C6H12N+ 1 98.0964 0.06 + 126.1277 C8H16N+ 1 126.1277 -0.58 + 202.0776 C16H10+ 1 202.0777 -0.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0495 25412606 90 + 70.065 3190369 11 + 84.0808 123448896 438 + 98.0964 32027058 113 + 126.1277 281214560 999 + 202.0776 39824736 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097407.txt b/Eawag/MSBNK-Eawag-EQ01097407.txt new file mode 100644 index 0000000000..72b11a6f6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097407.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01097407 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053r-9110000000-d7bf1348bd02bd4d134e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 56.0495 C3H6N+ 1 56.0495 -0.22 + 67.0542 C5H7+ 1 67.0542 -1.05 + 70.065 C4H8N+ 1 70.0651 -1.17 + 82.0652 C5H8N+ 1 82.0651 0.51 + 84.0807 C5H10N+ 1 84.0808 -0.44 + 98.0964 C6H12N+ 1 98.0964 -0.02 + 126.1277 C8H16N+ 1 126.1277 -0.52 + 202.0776 C16H10+ 1 202.0777 -0.54 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0542 10136813 83 + 56.0495 67294248 556 + 67.0542 8156458.5 67 + 70.065 5924881 49 + 82.0652 3339789.5 27 + 84.0807 120726640 999 + 98.0964 21709134 179 + 126.1277 51472836 425 + 202.0776 40137004 332 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097408.txt b/Eawag/MSBNK-Eawag-EQ01097408.txt new file mode 100644 index 0000000000..cb981c80ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097408.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01097408 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9020000000-76a4c17ae3f475280270 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.0495 C3H6N+ 1 56.0495 -0.29 + 67.0542 C5H7+ 1 67.0542 -0.82 + 69.0572 C4H7N+ 1 69.0573 -1.78 + 70.0651 C4H8N+ 1 70.0651 0.03 + 82.0653 C5H8N+ 1 82.0651 1.62 + 84.0808 C5H10N+ 1 84.0808 -0.16 + 98.0965 C6H12N+ 1 98.0964 1.07 + 126.1278 C8H16N+ 1 126.1277 0.75 + 202.0777 C16H10+ 1 202.0777 -0.23 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0542 8443011 123 + 56.0495 68529688 999 + 67.0542 6065294.5 88 + 69.0572 1305348.8 19 + 70.0651 3091259.8 45 + 82.0653 1803652.9 26 + 84.0808 40256540 586 + 98.0965 4820347 70 + 126.1278 4139660 60 + 202.0777 37971188 553 +// diff --git a/Eawag/MSBNK-Eawag-EQ01097409.txt b/Eawag/MSBNK-Eawag-EQ01097409.txt new file mode 100644 index 0000000000..cefa4f99f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01097409.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01097409 +RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10974 +CH$NAME: Ropivacaine +CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H26N2O +CH$EXACT_MASS: 274.2045135 +CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C +CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) +CH$LINK: CAS 89883-24-9 +CH$LINK: CHEBI 60802 +CH$LINK: PUBCHEM CID:175805 +CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64399 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.236 min +MS$FOCUSED_ION: BASE_PEAK 275.2113 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pb9-9040000000-fa296eb69ff4abe11f11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.0495 C3H6N+ 1 56.0495 -0.09 + 69.0575 C4H7N+ 1 69.0573 2.64 + 70.0653 C4H8N+ 1 70.0651 2.31 + 84.0807 C5H10N+ 1 84.0808 -1.07 + 202.0778 C16H10+ 1 202.0777 0.6 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 9604901 206 + 56.0495 46452236 999 + 69.0575 1505184.4 32 + 70.0653 1237375.2 26 + 84.0807 12568891 270 + 202.0778 37149368 798 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098701.txt b/Eawag/MSBNK-Eawag-EQ01098701.txt new file mode 100644 index 0000000000..c492fdbcaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098701.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01098701 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0229000000-1a79e07f3183b5e542b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.1013 C8H13+ 1 109.1012 1.32 + 123.1167 C9H15+ 1 123.1168 -1.05 + 161.096 C11H13O+ 1 161.0961 -0.63 + 177.0913 C11H13O2+ 1 177.091 1.62 + 179.1064 C11H15O2+ 1 179.1067 -1.24 + 191.1064 C12H15O2+ 1 191.1067 -1.36 + 201.1635 C15H21+ 1 201.1638 -1.43 + 205.1222 C13H17O2+ 1 205.1223 -0.66 + 241.1577 C17H21O+ 1 241.1587 -4.14 + 245.1533 C16H21O2+ 1 245.1536 -1.4 + 255.2101 C19H27+ 1 255.2107 -2.61 + 283.2056 C20H27O+ 1 283.2056 -0.26 + 301.2161 C20H29O2+ 1 301.2162 -0.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 109.1013 286008.9 17 + 123.1167 1746310.1 109 + 161.096 196701.6 12 + 177.0913 373665 23 + 179.1064 1097892 68 + 191.1064 371005.5 23 + 201.1635 673472.8 42 + 205.1222 2226319 139 + 241.1577 172066.8 10 + 245.1533 332723.2 20 + 255.2101 524301.9 32 + 283.2056 1072981 66 + 301.2161 16000043 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098702.txt b/Eawag/MSBNK-Eawag-EQ01098702.txt new file mode 100644 index 0000000000..b4ddb8b10b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098702.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01098702 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pi0-1941000000-d4acb6fa0545a5ce9116 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.67 + 57.07 C4H9+ 1 57.0699 1.41 + 69.0697 C5H9+ 1 69.0699 -2.5 + 81.07 C6H9+ 1 81.0699 1.29 + 93.0698 C7H9+ 1 93.0699 -1.06 + 95.0854 C7H11+ 1 95.0855 -1.37 + 97.1012 C7H13+ 1 97.1012 0.21 + 105.0698 C8H9+ 1 105.0699 -0.82 + 107.0855 C8H11+ 1 107.0855 -0.7 + 109.1011 C8H13+ 1 109.1012 -0.91 + 119.0853 C9H11+ 1 119.0855 -1.61 + 121.1013 C9H13+ 1 121.1012 0.91 + 123.1168 C9H15+ 1 123.1168 -0.55 + 125.0596 C7H9O2+ 1 125.0597 -1.23 + 131.0852 C10H11+ 1 131.0855 -2.35 + 133.1011 C10H13+ 1 133.1012 -0.76 + 135.0804 C9H11O+ 1 135.0804 -0.61 + 145.1011 C11H13+ 1 145.1012 -0.8 + 147.117 C11H15+ 1 147.1168 1.05 + 157.1016 C12H13+ 1 157.1012 2.87 + 159.1168 C12H15+ 1 159.1168 -0.47 + 161.0958 C11H13O+ 1 161.0961 -1.58 + 161.132 C12H17+ 1 161.1325 -2.67 + 171.1167 C13H15+ 1 171.1168 -0.56 + 173.1326 C13H17+ 1 173.1325 0.91 + 175.1481 C13H19+ 1 175.1481 -0.44 + 177.091 C11H13O2+ 1 177.091 -0.11 + 179.1066 C11H15O2+ 1 179.1067 -0.56 + 187.1116 C13H15O+ 1 187.1117 -0.5 + 191.1064 C12H15O2+ 1 191.1067 -1.2 + 199.1124 C14H15O+ 1 199.1117 3.28 + 201.1634 C15H21+ 1 201.1638 -1.81 + 205.1221 C13H17O2+ 1 205.1223 -1.1 + 217.1222 C14H17O2+ 1 217.1223 -0.28 + 219.1378 C14H19O2+ 1 219.138 -0.55 + 231.1373 C15H19O2+ 1 231.138 -2.94 + 241.1582 C17H21O+ 1 241.1587 -1.93 + 241.1949 C18H25+ 1 241.1951 -0.82 + 245.1537 C16H21O2+ 1 245.1536 0.47 + 255.2106 C19H27+ 1 255.2107 -0.33 + 283.2056 C20H27O+ 1 283.2056 -0.26 + 301.2161 C20H29O2+ 1 301.2162 -0.26 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 55.0543 150764.6 38 + 57.07 111783.2 28 + 69.0697 284729.3 72 + 81.07 396803.9 101 + 93.0698 132743.9 34 + 95.0854 473806.6 121 + 97.1012 133252.6 34 + 105.0698 190502.2 48 + 107.0855 203043.9 52 + 109.1011 909118.2 233 + 119.0853 400606.4 102 + 121.1013 224154.2 57 + 123.1168 3897470 999 + 125.0596 104221.1 26 + 131.0852 160859.9 41 + 133.1011 391471.3 100 + 135.0804 109396.4 28 + 145.1011 590596.9 151 + 147.117 261267 66 + 157.1016 151277 38 + 159.1168 1176674.8 301 + 161.0958 1317627.8 337 + 161.132 472012.7 120 + 171.1167 205300.3 52 + 173.1326 339391 86 + 175.1481 590137.6 151 + 177.091 756861.4 193 + 179.1066 584517.7 149 + 187.1116 671820.2 172 + 191.1064 553191.2 141 + 199.1124 246031.3 63 + 201.1634 1596774.9 409 + 205.1221 2202854.5 564 + 217.1222 451752.6 115 + 219.1378 258091 66 + 231.1373 299590.7 76 + 241.1582 391186.1 100 + 241.1949 213314.7 54 + 245.1537 682226.2 174 + 255.2106 748109.3 191 + 283.2056 1078461.9 276 + 301.2161 2874202.2 736 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098703.txt b/Eawag/MSBNK-Eawag-EQ01098703.txt new file mode 100644 index 0000000000..c4790999e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098703.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01098703 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-060r-2900000000-5f6ab0025977a4ecdfe3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.05 + 57.0698 C4H9+ 1 57.0699 -1.06 + 67.0543 C5H7+ 1 67.0542 0.89 + 69.0699 C5H9+ 1 69.0699 0.04 + 79.0542 C6H7+ 1 79.0542 -0.29 + 81.0699 C6H9+ 1 81.0699 -0.02 + 83.0855 C6H11+ 1 83.0855 -0.6 + 91.0544 C7H7+ 1 91.0542 2.09 + 93.0699 C7H9+ 1 93.0699 0.42 + 95.0856 C7H11+ 1 95.0855 0.4 + 105.0699 C8H9+ 1 105.0699 -0.17 + 107.0855 C8H11+ 1 107.0855 0.02 + 109.0648 C7H9O+ 1 109.0648 0.14 + 109.1012 C8H13+ 1 109.1012 -0.08 + 111.0442 C6H7O2+ 1 111.0441 1.51 + 119.0855 C9H11+ 1 119.0855 -0.01 + 121.0646 C8H9O+ 1 121.0648 -1.67 + 121.1015 C9H13+ 1 121.1012 2.55 + 123.1168 C9H15+ 1 123.1168 -0.18 + 131.0855 C10H11+ 1 131.0855 -0.03 + 133.1011 C10H13+ 1 133.1012 -0.64 + 135.1172 C10H15+ 1 135.1168 2.49 + 143.086 C11H11+ 1 143.0855 3.16 + 144.0931 C11H12+ 1 144.0934 -1.69 + 145.1011 C11H13+ 1 145.1012 -0.59 + 147.1169 C11H15+ 1 147.1168 0.43 + 157.1012 C12H13+ 1 157.1012 0.05 + 159.0809 C11H11O+ 1 159.0804 2.75 + 159.1167 C12H15+ 1 159.1168 -0.56 + 161.096 C11H13O+ 1 161.0961 -0.44 + 161.1323 C12H17+ 1 161.1325 -0.97 + 171.0802 C12H11O+ 1 171.0804 -1.31 + 171.1166 C13H15+ 1 171.1168 -1.54 + 172.0884 C12H12O+ 1 172.0883 1.03 + 173.1325 C13H17+ 1 173.1325 0.21 + 175.1117 C12H15O+ 1 175.1117 -0.04 + 175.1482 C13H19+ 1 175.1481 0.52 + 176.1558 C13H20+ 1 176.156 -0.67 + 177.0911 C11H13O2+ 1 177.091 0.75 + 185.0961 C13H13O+ 1 185.0961 -0.08 + 185.1318 C14H17+ 1 185.1325 -3.92 + 187.1117 C13H15O+ 1 187.1117 -0.34 + 199.1123 C14H15O+ 1 199.1117 2.67 + 199.1485 C15H19+ 1 199.1481 1.63 + 201.1635 C15H21+ 1 201.1638 -1.2 + 205.122 C13H17O2+ 1 205.1223 -1.48 + 213.1275 C15H17O+ 1 213.1274 0.6 + 213.1638 C16H21+ 1 213.1638 0.2 + 231.1373 C15H19O2+ 1 231.138 -2.74 + 241.1593 C17H21O+ 1 241.1587 2.57 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 55.0542 417661.8 114 + 57.0698 284408.2 77 + 67.0543 404395.9 110 + 69.0699 995655.6 272 + 79.0542 118494 32 + 81.0699 1550623.2 424 + 83.0855 318325.9 87 + 91.0544 77913.3 21 + 93.0699 461250.1 126 + 95.0856 914848.4 250 + 105.0699 710109 194 + 107.0855 723856.9 198 + 109.0648 176697.3 48 + 109.1012 1069184.6 293 + 111.0442 122581.7 33 + 119.0855 964391.5 264 + 121.0646 280515.3 76 + 121.1015 464654.4 127 + 123.1168 3645121.2 999 + 131.0855 728132.1 199 + 133.1011 954669.1 261 + 135.1172 205161.5 56 + 143.086 254514.2 69 + 144.0931 78456 21 + 145.1011 1374292.4 376 + 147.1169 510903.8 140 + 157.1012 483884.5 132 + 159.0809 441613 121 + 159.1167 2396348.5 656 + 161.096 1578710.2 432 + 161.1323 859431.9 235 + 171.0802 144361.6 39 + 171.1166 508397.7 139 + 172.0884 93353.4 25 + 173.1325 530452.5 145 + 175.1117 188996 51 + 175.1482 512656.3 140 + 176.1558 86250.6 23 + 177.0911 344984.8 94 + 185.0961 411234.5 112 + 185.1318 423387.6 116 + 187.1117 687695.6 188 + 199.1123 390567.1 107 + 199.1485 523678.3 143 + 201.1635 1017521.1 278 + 205.122 384144.8 105 + 213.1275 200878.7 55 + 213.1638 180808.8 49 + 231.1373 73978.1 20 + 241.1593 168738.3 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098704.txt b/Eawag/MSBNK-Eawag-EQ01098704.txt new file mode 100644 index 0000000000..fdf31167b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098704.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Eawag-EQ01098704 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05o1-3900000000-8b0313d84d3c0d71cd90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.88 + 57.0699 C4H9+ 1 57.0699 1.27 + 67.0543 C5H7+ 1 67.0542 0.89 + 69.0336 C4H5O+ 1 69.0335 1.49 + 69.0699 C5H9+ 1 69.0699 0.27 + 71.0492 C4H7O+ 1 71.0491 1.08 + 79.0542 C6H7+ 1 79.0542 0 + 81.0699 C6H9+ 1 81.0699 0.63 + 83.0856 C6H11+ 1 83.0855 0.69 + 85.0651 C5H9O+ 1 85.0648 3.88 + 91.0542 C7H7+ 1 91.0542 -0.42 + 93.0698 C7H9+ 1 93.0699 -0.32 + 95.0855 C7H11+ 1 95.0855 -0.32 + 105.07 C8H9+ 1 105.0699 0.78 + 107.0856 C8H11+ 1 107.0855 1.08 + 109.0652 C7H9O+ 1 109.0648 3.43 + 109.1013 C8H13+ 1 109.1012 0.69 + 117.07 C9H9+ 1 117.0699 1.33 + 119.0854 C9H11+ 1 119.0855 -0.65 + 121.0649 C8H9O+ 1 121.0648 0.92 + 121.1009 C9H13+ 1 121.1012 -2.3 + 123.1168 C9H15+ 1 123.1168 0 + 129.0701 C10H9+ 1 129.0699 1.79 + 131.0856 C10H11+ 1 131.0855 0.21 + 133.1011 C10H13+ 1 133.1012 -0.64 + 144.0932 C11H12+ 1 144.0934 -0.74 + 145.0648 C10H9O+ 1 145.0648 0.31 + 145.1012 C11H13+ 1 145.1012 -0.17 + 146.0725 C10H10O+ 1 146.0726 -0.49 + 146.109 C11H14+ 1 146.109 -0.03 + 147.1171 C11H15+ 1 147.1168 1.88 + 156.0935 C12H12+ 1 156.0934 1.19 + 157.1012 C12H13+ 1 157.1012 0.15 + 158.0727 C11H10O+ 1 158.0726 0.62 + 158.1089 C12H14+ 1 158.109 -0.4 + 159.1167 C12H15+ 1 159.1168 -0.56 + 161.0958 C11H13O+ 1 161.0961 -1.58 + 161.1323 C12H17+ 1 161.1325 -1.16 + 171.0805 C12H11O+ 1 171.0804 0.47 + 171.1165 C13H15+ 1 171.1168 -1.9 + 172.0887 C12H12O+ 1 172.0883 2.54 + 173.0965 C12H13O+ 1 173.0961 2.64 + 173.1325 C13H17+ 1 173.1325 -0.06 + 175.148 C13H19+ 1 175.1481 -0.87 + 185.0962 C13H13O+ 1 185.0961 0.74 + 187.1122 C13H15O+ 1 187.1117 2.19 + 187.1482 C14H19+ 1 187.1481 0.59 + 199.1123 C14H15O+ 1 199.1117 2.82 + 201.1636 C15H21+ 1 201.1638 -0.67 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 55.0543 749029.2 358 + 57.0699 348950.2 167 + 67.0543 588326.6 281 + 69.0336 119068.1 57 + 69.0699 1190573.6 570 + 71.0492 80899.6 38 + 79.0542 298804.3 143 + 81.0699 2085816 999 + 83.0856 253552.3 121 + 85.0651 84263.7 40 + 91.0542 412790.9 197 + 93.0698 514903.2 246 + 95.0855 869265.8 416 + 105.07 1388255.1 664 + 107.0856 669114.9 320 + 109.0652 81813 39 + 109.1013 606605.4 290 + 117.07 365181.8 174 + 119.0854 1085787.2 520 + 121.0649 234016.7 112 + 121.1009 350341.6 167 + 123.1168 1521047.4 728 + 129.0701 181200.5 86 + 131.0856 1076394.1 515 + 133.1011 824602.5 394 + 144.0932 298290.6 142 + 145.0648 103910.3 49 + 145.1012 1343900.1 643 + 146.0725 146125.5 69 + 146.109 159737.2 76 + 147.1171 319419.1 152 + 156.0935 131605.7 63 + 157.1012 649242.6 310 + 158.0727 145785.8 69 + 158.1089 100911.2 48 + 159.1167 1650815.6 790 + 161.0958 703278.9 336 + 161.1323 556567.7 266 + 171.0805 212709.3 101 + 171.1165 376154.8 180 + 172.0887 180380.6 86 + 173.0965 195130.5 93 + 173.1325 307076.7 147 + 175.148 114090.8 54 + 185.0962 370723.4 177 + 187.1122 193243.9 92 + 187.1482 406564 194 + 199.1123 149413.5 71 + 201.1636 229247.7 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098705.txt b/Eawag/MSBNK-Eawag-EQ01098705.txt new file mode 100644 index 0000000000..f2ab33963c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098705.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Eawag-EQ01098705 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05o0-5900000000-39f6bee5a949d1facbb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.68 + 55.0543 C4H7+ 1 55.0542 1.16 + 57.0698 C4H9+ 1 57.0699 -1.6 + 67.0543 C5H7+ 1 67.0542 0.78 + 69.0336 C4H5O+ 1 69.0335 1.16 + 69.0699 C5H9+ 1 69.0699 0.49 + 79.0541 C6H7+ 1 79.0542 -1.06 + 81.0699 C6H9+ 1 81.0699 0.45 + 83.0855 C6H11+ 1 83.0855 -0.6 + 91.0543 C7H7+ 1 91.0542 0.42 + 93.0699 C7H9+ 1 93.0699 0.66 + 95.0492 C6H7O+ 1 95.0491 0.89 + 95.0856 C7H11+ 1 95.0855 0.32 + 105.0699 C8H9+ 1 105.0699 0.49 + 107.0854 C8H11+ 1 107.0855 -0.91 + 109.0652 C7H9O+ 1 109.0648 3.78 + 109.1011 C8H13+ 1 109.1012 -0.63 + 115.0547 C9H7+ 1 115.0542 4.1 + 117.07 C9H9+ 1 117.0699 0.68 + 119.0856 C9H11+ 1 119.0855 0.64 + 121.0648 C8H9O+ 1 121.0648 -0.28 + 123.1169 C9H15+ 1 123.1168 0.31 + 128.0621 C10H8+ 1 128.0621 0.69 + 129.0696 C10H9+ 1 129.0699 -2.47 + 130.0777 C10H10+ 1 130.0777 -0.18 + 131.0855 C10H11+ 1 131.0855 -0.49 + 133.1013 C10H13+ 1 133.1012 1.08 + 135.0806 C9H11O+ 1 135.0804 1.54 + 141.0703 C11H9+ 1 141.0699 2.69 + 142.0776 C11H10+ 1 142.0777 -0.94 + 143.0853 C11H11+ 1 143.0855 -1.43 + 144.0934 C11H12+ 1 144.0934 0.11 + 145.0647 C10H9O+ 1 145.0648 -0.85 + 145.1012 C11H13+ 1 145.1012 0.46 + 146.0726 C10H10O+ 1 146.0726 -0.39 + 146.1089 C11H14+ 1 146.109 -0.55 + 155.0857 C12H11+ 1 155.0855 1.36 + 156.0934 C12H12+ 1 156.0934 0.51 + 157.1012 C12H13+ 1 157.1012 0.34 + 158.1092 C12H14+ 1 158.109 1.53 + 159.1167 C12H15+ 1 159.1168 -0.56 + 161.0962 C11H13O+ 1 161.0961 0.51 + 161.1328 C12H17+ 1 161.1325 1.97 + 169.1011 C13H13+ 1 169.1012 -0.53 + 171.0806 C12H11O+ 1 171.0804 1.01 + 171.1165 C13H15+ 1 171.1168 -1.72 + 172.0884 C12H12O+ 1 172.0883 0.94 + 173.1327 C13H17+ 1 173.1325 1.27 + 187.1479 C14H19+ 1 187.1481 -1.2 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 53.0387 73944.8 34 + 55.0543 861900.6 404 + 57.0698 228057.5 106 + 67.0543 808917.3 379 + 69.0336 93363.5 43 + 69.0699 955069.7 447 + 79.0541 707473.1 331 + 81.0699 2131119.2 999 + 83.0855 158012.3 74 + 91.0543 897347.9 420 + 93.0699 535364.1 250 + 95.0492 113690.9 53 + 95.0856 691217.6 324 + 105.0699 1803138.6 845 + 107.0854 463694.3 217 + 109.0652 104471.5 48 + 109.1011 259886.9 121 + 115.0547 132308.5 62 + 117.07 533704.6 250 + 119.0856 983422.4 460 + 121.0648 328502 153 + 123.1169 591049.6 277 + 128.0621 185505.1 86 + 129.0696 412021.2 193 + 130.0777 227148.3 106 + 131.0855 1230315.9 576 + 133.1013 564782.7 264 + 135.0806 105697 49 + 141.0703 133361.1 62 + 142.0776 321927.2 150 + 143.0853 433038.6 202 + 144.0934 578099 270 + 145.0647 111479 52 + 145.1012 931962.9 436 + 146.0726 139165.7 65 + 146.1089 77590.1 36 + 155.0857 134530.7 63 + 156.0934 231961 108 + 157.1012 450922.6 211 + 158.1092 122472.9 57 + 159.1167 609063.6 285 + 161.0962 248172.1 116 + 161.1328 292937.1 137 + 169.1011 60598 28 + 171.0806 166289.4 77 + 171.1165 223911.8 104 + 172.0884 190627.6 89 + 173.1327 128879.8 60 + 187.1479 338188.4 158 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098706.txt b/Eawag/MSBNK-Eawag-EQ01098706.txt new file mode 100644 index 0000000000..12a779f2fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098706.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ01098706 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0aru-6900000000-7f20cf60a6c1baac75ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.53 + 55.0543 C4H7+ 1 55.0542 1.02 + 57.07 C4H9+ 1 57.0699 1.34 + 65.0387 C5H5+ 1 65.0386 1.92 + 67.0543 C5H7+ 1 67.0542 0.44 + 69.0699 C5H9+ 1 69.0699 0.49 + 77.0387 C6H5+ 1 77.0386 1.82 + 79.0542 C6H7+ 1 79.0542 0.29 + 81.0699 C6H9+ 1 81.0699 0.35 + 91.0543 C7H7+ 1 91.0542 0.5 + 93.0699 C7H9+ 1 93.0699 0.42 + 95.049 C6H7O+ 1 95.0491 -1.28 + 95.0857 C7H11+ 1 95.0855 1.84 + 105.0699 C8H9+ 1 105.0699 -0.02 + 107.0856 C8H11+ 1 107.0855 1.08 + 115.0544 C9H7+ 1 115.0542 1.18 + 116.062 C9H8+ 1 116.0621 -0.68 + 117.0699 C9H9+ 1 117.0699 0.35 + 119.0855 C9H11+ 1 119.0855 -0.2 + 121.0651 C8H9O+ 1 121.0648 2.81 + 121.1016 C9H13+ 1 121.1012 3.87 + 123.1169 C9H15+ 1 123.1168 0.25 + 128.0622 C10H8+ 1 128.0621 1.17 + 129.0698 C10H9+ 1 129.0699 -0.46 + 130.0777 C10H10+ 1 130.0777 0.29 + 131.0855 C10H11+ 1 131.0855 0.09 + 133.1012 C10H13+ 1 133.1012 0.51 + 141.07 C11H9+ 1 141.0699 1.07 + 142.0778 C11H10+ 1 142.0777 0.56 + 143.0858 C11H11+ 1 143.0855 2.09 + 144.0936 C11H12+ 1 144.0934 1.91 + 145.0647 C10H9O+ 1 145.0648 -0.43 + 145.1014 C11H13+ 1 145.1012 1.3 + 156.0939 C12H12+ 1 156.0934 3.73 + 157.0651 C11H9O+ 1 157.0648 1.66 + 157.1012 C12H13+ 1 157.1012 0.24 + 158.0726 C11H10O+ 1 158.0726 0.04 + 158.1095 C12H14+ 1 158.109 2.97 + 159.1168 C12H15+ 1 159.1168 0.01 + 161.1331 C12H17+ 1 161.1325 3.86 + 169.1013 C13H13+ 1 169.1012 0.82 + 171.1164 C13H15+ 1 171.1168 -2.7 + 172.0885 C12H12O+ 1 172.0883 1.56 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 53.0386 138797.3 61 + 55.0543 940511.6 413 + 57.07 135385.5 59 + 65.0387 77813.6 34 + 67.0543 990038.4 435 + 69.0699 670722.6 294 + 77.0387 156295.2 68 + 79.0542 1130784.4 497 + 81.0699 1958341.6 860 + 91.0543 1835045.5 806 + 93.0699 568639.6 249 + 95.049 168310 73 + 95.0857 559101.7 245 + 105.0699 2272774.8 999 + 107.0856 348537.7 153 + 115.0544 253628 111 + 116.062 168247.6 73 + 117.0699 637026.3 280 + 119.0855 906447.3 398 + 121.0651 226350.2 99 + 121.1016 106354.2 46 + 123.1169 160141.7 70 + 128.0622 360197 158 + 129.0698 983561.7 432 + 130.0777 319843.9 140 + 131.0855 1172174 515 + 133.1012 391112.9 171 + 141.07 260367.5 114 + 142.0778 506567.2 222 + 143.0858 538195.2 236 + 144.0936 450709.8 198 + 145.0647 136698.5 60 + 145.1014 568470.1 249 + 156.0939 240226.4 105 + 157.0651 112505.6 49 + 157.1012 360753.6 158 + 158.0726 196098.5 86 + 158.1095 73514.3 32 + 159.1168 333897.5 146 + 161.1331 227764.7 100 + 169.1013 88510.1 38 + 171.1164 70206.2 30 + 172.0885 102430.3 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098707.txt b/Eawag/MSBNK-Eawag-EQ01098707.txt new file mode 100644 index 0000000000..76913a2197 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098707.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01098707 +RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: 13-cis Retinoic acid +CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min +MS$FOCUSED_ION: BASE_PEAK 301.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056u-8900000000-0ad667598252f1e59da4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.19 + 55.0542 C4H7+ 1 55.0542 0.39 + 65.0386 C5H5+ 1 65.0386 0.52 + 67.0541 C5H7+ 1 67.0542 -1.5 + 69.0336 C4H5O+ 1 69.0335 2.15 + 69.07 C5H9+ 1 69.0699 1.26 + 77.0385 C6H5+ 1 77.0386 -1.05 + 79.0542 C6H7+ 1 79.0542 0.19 + 81.0698 C6H9+ 1 81.0699 -0.78 + 91.0542 C7H7+ 1 91.0542 -0.5 + 93.0699 C7H9+ 1 93.0699 0.58 + 95.0491 C6H7O+ 1 95.0491 -0.15 + 95.0857 C7H11+ 1 95.0855 1.76 + 103.0544 C8H7+ 1 103.0542 1.28 + 105.0698 C8H9+ 1 105.0699 -0.46 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.0619 C9H8+ 1 116.0621 -1.4 + 117.0697 C9H9+ 1 117.0699 -1.21 + 119.0856 C9H11+ 1 119.0855 0.38 + 128.062 C10H8+ 1 128.0621 -0.5 + 129.0699 C10H9+ 1 129.0699 -0.1 + 130.0778 C10H10+ 1 130.0777 0.87 + 131.0857 C10H11+ 1 131.0855 1.02 + 141.0697 C11H9+ 1 141.0699 -1.53 + 142.0778 C11H10+ 1 142.0777 0.35 + 143.0853 C11H11+ 1 143.0855 -1.64 + 144.0934 C11H12+ 1 144.0934 0 + 145.0646 C10H9O+ 1 145.0648 -1.17 + 145.1015 C11H13+ 1 145.1012 2.56 + 155.0856 C12H11+ 1 155.0855 0.77 + 156.0932 C12H12+ 1 156.0934 -1.15 + 157.0648 C11H9O+ 1 157.0648 0.2 + 157.101 C12H13+ 1 157.1012 -1.31 + 165.0702 C13H9+ 1 165.0699 1.93 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 53.0386 339813 135 + 55.0542 896667.8 356 + 65.0386 424964.1 168 + 67.0541 706311.4 280 + 69.0336 77622 30 + 69.07 192266.4 76 + 77.0385 441234 175 + 79.0542 1351352 537 + 81.0698 721008.6 286 + 91.0542 2512565.5 999 + 93.0699 237793.1 94 + 95.0491 566100.1 225 + 95.0857 115304.1 45 + 103.0544 342514.6 136 + 105.0698 1308379.2 520 + 115.0543 960197.3 381 + 116.0619 386496.5 153 + 117.0697 604353.3 240 + 119.0856 403260.2 160 + 128.062 927278.8 368 + 129.0699 1093549.1 434 + 130.0778 220886.2 87 + 131.0857 405844.2 161 + 141.0697 653911.9 259 + 142.0778 408562.3 162 + 143.0853 246659.9 98 + 144.0934 125608 49 + 145.0646 146461.6 58 + 145.1015 161969.1 64 + 155.0856 216282.5 85 + 156.0932 90594.4 36 + 157.0648 124545.4 49 + 157.101 102928.3 40 + 165.0702 113071.1 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098708.txt b/Eawag/MSBNK-Eawag-EQ01098708.txt new file mode 100644 index 0000000000..fee303b780 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098708.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01098708 +RECORD_TITLE: Isotretinoine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: Isotretinoine +CH$NAME: (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.283 min +MS$FOCUSED_ION: BASE_PEAK 301.2158 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fvl-9720000000-37352b47cf0abd477700 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.57 + 55.0543 C4H7+ 1 55.0542 0.79 + 65.0386 C5H5+ 1 65.0386 -0.26 + 67.0542 C5H7+ 1 67.0542 -0.25 + 77.0387 C6H5+ 1 77.0386 0.96 + 78.0466 C6H6+ 1 78.0464 3.13 + 79.0542 C6H7+ 1 79.0542 0.22 + 81.07 C6H9+ 1 81.0699 1.96 + 91.0542 C7H7+ 1 91.0542 0.09 + 95.0491 C6H7O+ 1 95.0491 -0.24 + 103.0541 C8H7+ 1 103.0542 -0.93 + 105.0698 C8H9+ 1 105.0699 -0.7 + 115.0542 C9H7+ 1 115.0542 -0.08 + 116.0623 C9H8+ 1 116.0621 1.95 + 117.0695 C9H9+ 1 117.0699 -3.08 + 128.0621 C10H8+ 1 128.0621 0.57 + 129.0697 C10H9+ 1 129.0699 -1.21 + 131.0857 C10H11+ 1 131.0855 1.36 + 141.0699 C11H9+ 1 141.0699 0.15 + 145.065 C10H9O+ 1 145.0648 1.27 + 153.0698 C12H9+ 1 153.0699 -0.72 + 202.0777 C16H10+ 1 202.0777 0.22 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 53.0385 1068664.1 268 + 55.0543 961976.2 241 + 65.0386 1384601.2 347 + 67.0542 598526.4 150 + 77.0387 656542.1 164 + 78.0466 290326.2 72 + 79.0542 1918473.8 481 + 81.07 282822.7 71 + 91.0542 3976989 999 + 95.0491 1387702.9 348 + 103.0541 584959.4 146 + 105.0698 1096475.8 275 + 115.0542 2582175.8 648 + 116.0623 436036.4 109 + 117.0695 543881.8 136 + 128.0621 2038569.8 512 + 129.0697 1150154.4 288 + 131.0857 106921.8 26 + 141.0699 956532.6 240 + 145.065 292072.6 73 + 153.0698 254276.7 63 + 202.0777 3179954.8 798 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098709.txt b/Eawag/MSBNK-Eawag-EQ01098709.txt new file mode 100644 index 0000000000..e822df4621 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098709.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01098709 +RECORD_TITLE: Isotretinoine; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10987 +CH$NAME: Isotretinoine +CH$NAME: (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089301 +CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 26536 +CH$LINK: PUBCHEM CID:5282379 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5337 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.283 min +MS$FOCUSED_ION: BASE_PEAK 301.2158 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0v00-9630000000-baae54166d6f3fbbfa1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.39 + 53.0386 C4H5+ 1 53.0386 0.44 + 55.0543 C4H7+ 1 55.0542 1.07 + 65.0386 C5H5+ 1 65.0386 0.21 + 67.0543 C5H7+ 1 67.0542 1.34 + 77.0384 C6H5+ 1 77.0386 -2.6 + 78.0466 C6H6+ 1 78.0464 2.44 + 79.0541 C6H7+ 1 79.0542 -1.42 + 91.0542 C7H7+ 1 91.0542 0 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 103.0546 C8H7+ 1 103.0542 3.43 + 115.0543 C9H7+ 1 115.0542 0.32 + 116.0625 C9H8+ 1 116.0621 3.73 + 127.0545 C10H7+ 1 127.0542 1.84 + 128.0621 C10H8+ 1 128.0621 0.09 + 129.07 C10H9+ 1 129.0699 1.03 + 141.0698 C11H9+ 1 141.0699 -0.72 + 145.0646 C10H9O+ 1 145.0648 -1.15 + 202.0778 C16H10+ 1 202.0777 0.67 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 740342.2 211 + 53.0386 614965.5 175 + 55.0543 310538.1 88 + 65.0386 1652962.8 472 + 67.0543 232220.7 66 + 77.0384 704828 201 + 78.0466 291010.3 83 + 79.0541 887219.4 253 + 91.0542 2393976 684 + 95.0491 1029959.2 294 + 103.0546 397667.7 113 + 115.0543 2616925.2 748 + 116.0625 190130.7 54 + 127.0545 127213.8 36 + 128.0621 1801814 515 + 129.07 413382.2 118 + 141.0698 553757.8 158 + 145.0646 118181.4 33 + 202.0778 3493876.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098801.txt b/Eawag/MSBNK-Eawag-EQ01098801.txt new file mode 100644 index 0000000000..49b0e27a78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098801.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01098801 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xr-0092000000-3b4f0131755c70fb71b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 2 202.0777 -0.46 + 203.0831 C6H13N5OS+ 1 203.0835 -2.35 + 215.0637 C12H11N2S+ 3 215.0637 -0.44 + 224.0629 C10H8F2N3O+ 4 224.063 -0.45 + 369.0869 C20H15F2N2OS+ 2 369.0868 0.46 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 202.0776 12761627 165 + 203.0831 3597892.8 46 + 215.0637 30838956 400 + 224.0629 76853096 999 + 369.0869 27618774 359 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098802.txt b/Eawag/MSBNK-Eawag-EQ01098802.txt new file mode 100644 index 0000000000..92b796c5fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098802.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01098802 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0093000000-720637cb636bfc5ed4d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 3 202.0777 -0.31 + 224.0628 C10H8F2N3O+ 4 224.063 -0.65 + 351.0761 C20H13F2N2S+ 1 351.0762 -0.23 + 369.087 C20H15F2N2OS+ 2 369.0868 0.54 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 202.0776 12501706 83 + 224.0628 150140800 999 + 351.0761 6361540 42 + 369.087 53157696 353 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098803.txt b/Eawag/MSBNK-Eawag-EQ01098803.txt new file mode 100644 index 0000000000..ae6f955574 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098803.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01098803 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0191000000-8939fbee48c6e74df48a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0398 C2H4N3+ 1 70.04 -2.07 + 82.0399 C3H4N3+ 1 82.04 -0.91 + 127.0353 C7H5F2+ 1 127.0354 -1.05 + 154.0465 C8H6F2N+ 1 154.0463 1.18 + 155.0302 C8H5F2O+ 1 155.0303 -0.35 + 197.0518 C9H7F2N2O+ 2 197.0521 -1.28 + 202.0777 C16H10+ 3 202.0777 -0.08 + 213.0483 C12H9N2S+ 4 213.0481 0.75 + 214.0558 C7H9FN5S+ 2 214.0557 0.34 + 215.0638 C12H11N2S+ 3 215.0637 0.05 + 224.0629 C10H8F2N3O+ 4 224.063 -0.52 + 351.0764 C20H13F2N2S+ 1 351.0762 0.64 + 369.087 C20H15F2N2OS+ 2 369.0868 0.71 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 70.0398 2651232.8 18 + 82.0399 2414936 16 + 127.0353 12669599 88 + 154.0465 2970967 20 + 155.0302 5984972 41 + 197.0518 4687423.5 32 + 202.0777 15101039 105 + 213.0483 10171010 71 + 214.0558 14406573 101 + 215.0638 32969424 231 + 224.0629 142488592 999 + 351.0764 5479470.5 38 + 369.087 27286624 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098804.txt b/Eawag/MSBNK-Eawag-EQ01098804.txt new file mode 100644 index 0000000000..afb6b88850 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098804.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01098804 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-0790000000-1b0326bd150ceeba53c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0 + 82.0399 C3H4N3+ 1 82.04 -0.45 + 83.0476 C3H5N3+ 1 83.0478 -2.8 + 127.0353 C7H5F2+ 1 127.0354 -0.57 + 154.0462 C8H6F2N+ 1 154.0463 -0.5 + 155.0302 C8H5F2O+ 1 155.0303 -0.35 + 160.0214 C9H6NS+ 2 160.0215 -0.88 + 169.0569 C8H7F2N2+ 1 169.0572 -1.89 + 197.0519 C9H7F2N2O+ 2 197.0521 -1.05 + 200.0406 C11H8N2S+ 4 200.0403 1.77 + 202.0777 C16H10+ 3 202.0777 -0.08 + 203.0829 C6H13N5OS+ 1 203.0835 -3.33 + 213.0481 C12H9N2S+ 3 213.0481 -0.18 + 215.0637 C12H11N2S+ 3 215.0637 -0.16 + 224.0629 C10H8F2N3O+ 4 224.063 -0.24 + 227.0643 C13H11N2S+ 4 227.0637 2.29 + 351.0773 C20H13F2N2S+ 1 351.0762 2.99 + 369.0873 C20H15F2N2OS+ 1 369.0868 1.37 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 70.04 7584684 112 + 82.0399 4183577 62 + 83.0476 1074506.4 15 + 127.0353 67218664 999 + 154.0462 9518725 141 + 155.0302 12147975 180 + 160.0214 6660535.5 98 + 169.0569 2973096.2 44 + 197.0519 6698825 99 + 200.0406 3445783.2 51 + 202.0777 13983301 207 + 203.0829 3905307 58 + 213.0481 23030228 342 + 215.0637 18823414 279 + 224.0629 60215328 894 + 227.0643 2137768.2 31 + 351.0773 1141058.8 16 + 369.0873 2389300.5 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098805.txt b/Eawag/MSBNK-Eawag-EQ01098805.txt new file mode 100644 index 0000000000..575d5e93b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098805.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01098805 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0930000000-e27a9cfddceab88fcbad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0 + 82.04 C3H4N3+ 1 82.04 0.02 + 83.0478 C3H5N3+ 1 83.0478 -0.5 + 116.0494 C8H6N+ 2 116.0495 -0.78 + 127.0353 C7H5F2+ 1 127.0354 -0.87 + 154.0463 C8H6F2N+ 1 154.0463 0.39 + 155.0301 C8H5F2O+ 1 155.0303 -1.04 + 160.0215 C9H6NS+ 2 160.0215 -0.5 + 161.0167 C3H4FN5S+ 2 161.0166 0.49 + 169.057 C8H7F2N2+ 1 169.0572 -1.35 + 172.0218 C10H6NS+ 3 172.0215 1.43 + 197.0521 C9H7F2N2O+ 1 197.0521 0.19 + 202.0777 C16H10+ 3 202.0777 -0.16 + 203.0829 C6H13N5OS+ 1 203.0835 -3.18 + 213.048 C12H9N2S+ 3 213.0481 -0.39 + 214.0558 C7H9FN5S+ 2 214.0557 0.27 + 224.063 C10H8F2N3O+ 3 224.063 0.1 + 336.0532 C19H10F2N2S+ 1 336.0527 1.49 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 70.04 9348276 81 + 82.04 4032390.8 35 + 83.0478 2901152 25 + 116.0494 6158656.5 53 + 127.0353 114628816 999 + 154.0463 6361103.5 55 + 155.0301 6301526.5 54 + 160.0215 10491633 91 + 161.0167 1528017.4 13 + 169.057 1480848.1 12 + 172.0218 1931196.2 16 + 197.0521 2764821 24 + 202.0777 12479041 108 + 203.0829 3485432.8 30 + 213.048 25937582 226 + 214.0558 2877645 25 + 224.063 11479750 100 + 336.0532 1208786.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098806.txt b/Eawag/MSBNK-Eawag-EQ01098806.txt new file mode 100644 index 0000000000..f4c9fb90b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098806.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01098806 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1920000000-6379d88f555c73043269 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -0.44 + 82.04 C3H4N3+ 1 82.04 0.39 + 83.0477 C3H5N3+ 1 83.0478 -1.33 + 101.0196 C5H3F2+ 1 101.0197 -1.04 + 107.0293 C7H4F+ 2 107.0292 1 + 116.0494 C8H6N+ 2 116.0495 -0.72 + 127.0353 C7H5F2+ 1 127.0354 -0.87 + 155.0303 C8H5F2O+ 1 155.0303 0.04 + 160.0215 C9H6NS+ 2 160.0215 -0.11 + 161.0167 C3H4FN5S+ 2 161.0166 0.4 + 200.0406 C11H8N2S+ 4 200.0403 1.54 + 202.0777 C16H10+ 3 202.0777 -0.08 + 203.083 C6H13N5OS+ 1 203.0835 -2.73 + 213.0481 C12H9N2S+ 3 213.0481 -0.18 + 227.0639 C13H11N2S+ 4 227.0637 0.48 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 70.0399 10077119 75 + 82.04 5528972.5 41 + 83.0477 3679817.8 27 + 101.0196 3349593 24 + 107.0293 2458714.8 18 + 116.0494 13428508 100 + 127.0353 134091664 999 + 155.0303 1362968.4 10 + 160.0215 10958483 81 + 161.0167 2650938.2 19 + 200.0406 5757648.5 42 + 202.0777 13321698 99 + 203.083 3535385.8 26 + 213.0481 21820490 162 + 227.0639 1417810.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098807.txt b/Eawag/MSBNK-Eawag-EQ01098807.txt new file mode 100644 index 0000000000..a933df7a25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098807.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01098807 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-2900000000-0b56ffda91a0fc35c151 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.02 + 57.0135 C3H2F+ 1 57.0135 0.15 + 70.04 C2H4N3+ 1 70.04 0.22 + 77.0197 C3H3F2+ 1 77.0197 -0.24 + 77.0385 C6H5+ 2 77.0386 -0.72 + 82.04 C3H4N3+ 1 82.04 0.39 + 83.048 C3H5N3+ 1 83.0478 1.98 + 89.0385 C7H5+ 2 89.0386 -0.48 + 95.049 C6H7O+ 2 95.0491 -0.97 + 101.0198 C5H3F2+ 1 101.0197 0.17 + 107.0292 C7H4F+ 2 107.0292 0 + 116.0494 C8H6N+ 2 116.0495 -0.26 + 127.0353 C7H5F2+ 1 127.0354 -0.99 + 133.0107 C8H5S+ 2 133.0106 0.06 + 141.0261 C6H3F2N2+ 1 141.0259 1.48 + 159.0136 C9H5NS+ 2 159.0137 -0.61 + 160.0214 C9H6NS+ 2 160.0215 -1.07 + 161.0169 C8H5N2S+ 2 161.0168 0.49 + 172.0217 C10H6NS+ 3 172.0215 0.64 + 202.0777 C16H10+ 3 202.0777 -0.16 + 213.0481 C12H9N2S+ 3 213.0481 0.18 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 54.0338 960988.1 11 + 57.0135 2044932.9 24 + 70.04 12335892 150 + 77.0197 2847774.5 34 + 77.0385 1067082.4 13 + 82.04 10344402 126 + 83.048 1613343.2 19 + 89.0385 9208690 112 + 95.049 2136112.2 26 + 101.0198 20879478 254 + 107.0292 16794818 204 + 116.0494 26377176 321 + 127.0353 81854696 999 + 133.0107 2941328.5 35 + 141.0261 1303229.9 15 + 159.0136 7412984 90 + 160.0214 7232720.5 88 + 161.0169 2683503.5 32 + 172.0217 1826338.6 22 + 202.0777 12765890 155 + 213.0481 4008468 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098808.txt b/Eawag/MSBNK-Eawag-EQ01098808.txt new file mode 100644 index 0000000000..412736eb9f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098808.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01098808 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-102i-7910000000-7bf56e351c19f536ba89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.34 + 51.0231 C4H3+ 1 51.0229 3.13 + 54.0339 C3H4N+ 1 54.0338 2.08 + 57.0135 C3H2F+ 1 57.0135 0.15 + 63.0229 C5H3+ 2 63.0229 -0.07 + 68.9794 C3HS+ 1 68.9793 0.81 + 70.04 C2H4N3+ 1 70.04 0.11 + 75.004 C3HF2+ 1 75.0041 -1.11 + 75.0231 C6H3+ 1 75.0229 2.87 + 77.0198 C3H3F2+ 1 77.0197 0.46 + 81.0135 C5H2F+ 2 81.0135 -0.04 + 82.0401 C3H4N3+ 1 82.04 1.04 + 83.0292 C5H4F+ 2 83.0292 0.57 + 89.0386 C7H5+ 2 89.0386 0.12 + 95.0492 C6H7O+ 2 95.0491 1.12 + 100.0307 C8H4+ 2 100.0308 -0.28 + 101.0198 C5H3F2+ 1 101.0197 0.4 + 107.0291 C7H4F+ 2 107.0292 -0.07 + 114.0343 C8H4N+ 2 114.0338 4.1 + 115.042 C8H5N+ 2 115.0417 2.86 + 116.0495 C8H6N+ 2 116.0495 0.07 + 127.0351 C7H5F2+ 1 127.0354 -2.19 + 132.0031 C8H4S+ 2 132.0028 1.8 + 141.0259 C6H3F2N2+ 1 141.0259 -0.04 + 159.0139 C9H5NS+ 3 159.0137 1.12 + 160.0222 C9H6NS+ 3 160.0215 3.99 + 161.017 C8H5N2S+ 3 161.0168 1.53 + 202.0778 C16H10+ 3 202.0777 0.52 + 203.0831 C6H13N5OS+ 1 203.0835 -2.28 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 51.0041 1691052.6 62 + 51.0231 1270215.5 47 + 54.0339 1526020.2 56 + 57.0135 9091993 338 + 63.0229 5864138 218 + 68.9794 1230611.5 45 + 70.04 10630630 395 + 75.004 2740434.8 102 + 75.0231 662566.9 24 + 77.0198 4739128 176 + 81.0135 4785389 178 + 82.0401 6054446 225 + 83.0292 2064027.4 76 + 89.0386 21347074 794 + 95.0492 2312358 86 + 100.0307 459454.1 17 + 101.0198 26838186 999 + 107.0291 18806110 700 + 114.0343 865955.2 32 + 115.042 1494364.6 55 + 116.0495 20071130 747 + 127.0351 21620518 804 + 132.0031 792036.4 29 + 141.0259 637387.2 23 + 159.0139 3407092 126 + 160.0222 993852.2 36 + 161.017 820491.4 30 + 202.0778 11798515 439 + 203.0831 3760080.8 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ01098809.txt b/Eawag/MSBNK-Eawag-EQ01098809.txt new file mode 100644 index 0000000000..60eca69175 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01098809.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01098809 +RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10988 +CH$NAME: Isavuconazole +CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile +CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H17F2N5OS +CH$EXACT_MASS: 437.1121876 +CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O +CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 +CH$LINK: PUBCHEM CID:6918485 +CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10692466 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.216 min +MS$FOCUSED_ION: BASE_PEAK 438.1191 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zg0-9310000000-e40b6370b5a1821273bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.04 + 51.0229 C4H3+ 1 51.0229 -0.01 + 54.0339 C3H4N+ 1 54.0338 0.6 + 57.0135 C3H2F+ 1 57.0135 0.15 + 62.0153 C5H2+ 1 62.0151 2.7 + 63.0229 C5H3+ 2 63.0229 -0.19 + 65.0386 C5H5+ 2 65.0386 0.56 + 68.9794 C3HS+ 1 68.9793 1.48 + 70.04 C2H4N3+ 1 70.04 -0.11 + 75.0041 C3HF2+ 1 75.0041 0.41 + 75.0231 C6H3+ 2 75.0229 1.65 + 77.0197 C3H3F2+ 1 77.0197 -0.53 + 77.0386 C6H5+ 2 77.0386 0.67 + 81.0135 C5H2F+ 2 81.0135 0.24 + 82.0398 C3H4N3+ 1 82.04 -1.84 + 83.0293 C5H4F+ 2 83.0292 1.76 + 89.0386 C7H5+ 2 89.0386 0.12 + 90.034 C6H4N+ 2 90.0338 2.46 + 95.0493 C6H7O+ 2 95.0491 1.36 + 96.0374 C6H5F+ 1 96.037 4.59 + 101.0198 C5H3F2+ 1 101.0197 0.25 + 107.0292 C7H4F+ 2 107.0292 0.5 + 114.034 C8H4N+ 2 114.0338 1.35 + 115.0418 C8H5N+ 2 115.0417 1.14 + 116.0495 C8H6N+ 2 116.0495 0.2 + 159.0142 C9H5NS+ 4 159.0137 2.84 + 202.0778 C16H10+ 3 202.0777 0.3 + 203.0832 C6H13N5OS+ 1 203.0835 -1.6 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 51.0041 4662667.5 192 + 51.0229 3240233 133 + 54.0339 1439847 59 + 57.0135 17038016 703 + 62.0153 1340335.1 55 + 63.0229 12088653 498 + 65.0386 633385.2 26 + 68.9794 1434556 59 + 70.04 8466324 349 + 75.0041 6134334 253 + 75.0231 1133532.2 46 + 77.0197 2885354.8 119 + 77.0386 787774.1 32 + 81.0135 7032289 290 + 82.0398 3326117.8 137 + 83.0293 1406311.5 58 + 89.0386 24206302 999 + 90.034 1395481.9 57 + 95.0493 1333415.5 55 + 96.0374 409031.1 16 + 101.0198 16295190 672 + 107.0292 8463097 349 + 114.034 1520379.2 62 + 115.0418 1224892.2 50 + 116.0495 7487372.5 309 + 159.0142 1479864 61 + 202.0778 13052035 538 + 203.0832 2466059.5 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099501.txt b/Eawag/MSBNK-Eawag-EQ01099501.txt new file mode 100644 index 0000000000..9bb998a99d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099501.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01099501 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0000900000-5fc8bfe8add9280f6b17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0809 C5H10N+ 1 84.0808 1.2 + 246.1488 C15H20NO2+ 1 246.1489 -0.03 + 263.1754 C15H23N2O2+ 1 263.1754 -0.09 + 291.1704 C16H23N2O3+ 1 291.1703 0.44 + 309.1811 C16H25N2O4+ 1 309.1809 0.63 + 389.2071 C21H29N2O5+ 1 389.2071 0.11 + 406.2338 C21H32N3O5+ 1 406.2336 0.29 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 84.0809 10039964 68 + 246.1488 3102270 21 + 263.1754 5451441.5 36 + 291.1704 3347490 22 + 309.1811 3063917 20 + 389.2071 2326436 15 + 406.2338 147330704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099502.txt b/Eawag/MSBNK-Eawag-EQ01099502.txt new file mode 100644 index 0000000000..148681bdc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099502.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01099502 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9020000000-353d95158f1d350dd8af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0809 C5H10N+ 1 84.0808 1.02 + 116.0706 C5H10NO2+ 1 116.0706 -0.36 + 200.143 C14H18N+ 1 200.1434 -2.08 + 246.149 C15H20NO2+ 1 246.1489 0.53 + 263.1755 C15H23N2O2+ 1 263.1754 0.38 + 309.1807 C16H25N2O4+ 1 309.1809 -0.65 + 360.2286 C20H30N3O3+ 1 360.2282 1.13 + 406.2339 C21H32N3O5+ 1 406.2336 0.74 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 84.0809 111149736 999 + 116.0706 1555905.5 13 + 200.143 1841096.6 16 + 246.149 26479152 237 + 263.1755 5144796.5 46 + 309.1807 7038306.5 63 + 360.2286 4335681.5 38 + 406.2339 8777144 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099503.txt b/Eawag/MSBNK-Eawag-EQ01099503.txt new file mode 100644 index 0000000000..65bc8f9a5e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099503.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01099503 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9010000000-a43635eb8aecaec2f07b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 1.52 + 84.0809 C5H10N+ 1 84.0808 0.93 + 96.081 C6H10N+ 1 96.0808 1.82 + 200.1434 C14H18N+ 1 200.1434 0.21 + 246.149 C15H20NO2+ 1 246.1489 0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.0652 1553527.8 12 + 84.0809 120342096 999 + 96.081 1348918.5 11 + 200.1434 4346446.5 36 + 246.149 16746424 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099504.txt b/Eawag/MSBNK-Eawag-EQ01099504.txt new file mode 100644 index 0000000000..ebd65cd67e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099504.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01099504 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-47cb98eb544718d54e76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.71 + 70.0651 C4H8N+ 1 70.0651 0.21 + 83.0731 C5H9N+ 1 83.073 1.8 + 84.0809 C5H10N+ 1 84.0808 1.02 + 91.0543 C7H7+ 1 91.0542 0.66 + 117.0699 C9H9+ 1 117.0699 0.21 + 142.0865 C7H12NO2+ 1 142.0863 1.39 + 200.1432 C14H18N+ 1 200.1434 -0.93 + 218.154 C14H20NO+ 1 218.1539 0.22 + 246.1492 C15H20NO2+ 1 246.1489 1.4 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0496 2354969.5 22 + 70.0651 2310073.2 22 + 83.0731 1716016.9 16 + 84.0809 104459080 999 + 91.0543 3029814.5 28 + 117.0699 1530663 14 + 142.0865 5292110 50 + 200.1432 2520916 24 + 218.154 1779298.8 17 + 246.1492 3424798.5 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099505.txt b/Eawag/MSBNK-Eawag-EQ01099505.txt new file mode 100644 index 0000000000..f9d3d14d6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099505.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01099505 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-8331ca964e1c86fadaf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.91 + 67.0543 C5H7+ 1 67.0542 1.4 + 70.0652 C4H8N+ 1 70.0651 1.08 + 83.0732 C5H9N+ 1 83.073 2.72 + 84.0809 C5H10N+ 1 84.0808 1.11 + 91.0543 C7H7+ 1 91.0542 1.17 + 96.0808 C6H10N+ 1 96.0808 -0.09 + 117.0699 C9H9+ 1 117.0699 -0.06 + 142.0865 C7H12NO2+ 1 142.0863 1.82 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0496 4433564 52 + 67.0543 1903766.1 22 + 70.0652 2458269 29 + 83.0732 1678141.8 19 + 84.0809 84005000 999 + 91.0543 8100367 96 + 96.0808 2160828.5 25 + 117.0699 1810402.2 21 + 142.0865 2352931.8 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099506.txt b/Eawag/MSBNK-Eawag-EQ01099506.txt new file mode 100644 index 0000000000..98c6ae45fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099506.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01099506 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-64aa38b5b68c9135a0b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.21 + 56.0496 C3H6N+ 1 56.0495 1.5 + 67.0543 C5H7+ 1 67.0542 1.05 + 68.0495 C4H6N+ 1 68.0495 0.96 + 70.0652 C4H8N+ 1 70.0651 0.87 + 82.0651 C5H8N+ 1 82.0651 -0.54 + 83.073 C5H9N+ 1 83.073 0.79 + 84.0809 C5H10N+ 1 84.0808 0.93 + 91.0543 C7H7+ 1 91.0542 0.91 + 117.0698 C9H9+ 1 117.0699 -0.64 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0542 599086.1 10 + 56.0496 7282799 121 + 67.0543 2138055.2 35 + 68.0495 1194540.6 19 + 70.0652 2825668.5 47 + 82.0651 1274023.9 21 + 83.073 835121.5 13 + 84.0809 59737696 999 + 91.0543 10749494 179 + 117.0698 1632329.2 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099507.txt b/Eawag/MSBNK-Eawag-EQ01099507.txt new file mode 100644 index 0000000000..c02524bd8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099507.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01099507 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.547 min +MS$FOCUSED_ION: BASE_PEAK 406.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-78bcf842e85ae5e689d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.76 + 56.0496 C3H6N+ 1 56.0495 1.5 + 65.0386 C5H5+ 1 65.0386 0.69 + 67.0544 C5H7+ 1 67.0542 1.85 + 68.0495 C4H6N+ 1 68.0495 0.85 + 70.0652 C4H8N+ 1 70.0651 1.74 + 82.0652 C5H8N+ 1 82.0651 0.57 + 84.0809 C5H10N+ 1 84.0808 1.02 + 91.0543 C7H7+ 1 91.0542 0.66 + 96.0808 C6H10N+ 1 96.0808 0.47 + 115.0543 C9H7+ 1 115.0542 0.61 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0543 1181661.8 46 + 56.0496 10063981 393 + 65.0386 2973101 116 + 67.0544 2260646.2 88 + 68.0495 1464437.5 57 + 70.0652 2846485.8 111 + 82.0652 1638132.2 63 + 84.0809 25573124 999 + 91.0543 12751317 498 + 96.0808 350923.5 13 + 115.0543 1351203 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099551.txt b/Eawag/MSBNK-Eawag-EQ01099551.txt new file mode 100644 index 0000000000..8853f0cf0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099551.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01099551 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.524 min +MS$FOCUSED_ION: BASE_PEAK 404.2192 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-ab0a667c63f7ce600f8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.056 C5H8NO2- 1 114.0561 -0.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 114.056 18305762 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099552.txt b/Eawag/MSBNK-Eawag-EQ01099552.txt new file mode 100644 index 0000000000..ff2c4e460c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099552.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01099552 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.524 min +MS$FOCUSED_ION: BASE_PEAK 404.2192 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-259026480b39bee8d1dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0553 C7H7- 1 91.0553 0.1 + 114.056 C5H8NO2- 1 114.0561 -0.27 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 91.0553 424840.1 13 + 114.056 30372706 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099553.txt b/Eawag/MSBNK-Eawag-EQ01099553.txt new file mode 100644 index 0000000000..5eb1b64159 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099553.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01099553 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.524 min +MS$FOCUSED_ION: BASE_PEAK 404.2192 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-59e907c767c5898a2c76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0553 C7H7- 1 91.0553 0.01 + 114.056 C5H8NO2- 1 114.0561 -0.34 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 91.0553 549369.6 24 + 114.056 22700156 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099554.txt b/Eawag/MSBNK-Eawag-EQ01099554.txt new file mode 100644 index 0000000000..f73b288db8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099554.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01099554 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.524 min +MS$FOCUSED_ION: BASE_PEAK 404.2192 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-0a831e334857f1e2b0ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0348 C4H4N- 1 66.0349 -1.31 + 91.0554 C7H7- 1 91.0553 0.6 + 114.056 C5H8NO2- 1 114.0561 -0.21 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 66.0348 202668.9 15 + 91.0554 322430 24 + 114.056 13291370 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099555.txt b/Eawag/MSBNK-Eawag-EQ01099555.txt new file mode 100644 index 0000000000..959205f31b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099555.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01099555 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.524 min +MS$FOCUSED_ION: BASE_PEAK 404.2192 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-a237d4f4d0a8751b58ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0248 C3H4NO2- 1 86.0248 0.29 + 91.0554 C7H7- 1 91.0553 0.43 + 114.056 C5H8NO2- 1 114.0561 -0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 86.0248 119387.5 15 + 91.0554 138077.8 18 + 114.056 7585908.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099556.txt b/Eawag/MSBNK-Eawag-EQ01099556.txt new file mode 100644 index 0000000000..1c48c7781b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099556.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01099556 +RECORD_TITLE: Lisinopril; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10995 +CH$NAME: Lisinopril +CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline +CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H31N3O5 +CH$EXACT_MASS: 405.2263711 +CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) +CH$LINK: CAS 76547-98-3 +CH$LINK: PUBCHEM CID:5362119 +CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3800 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.524 min +MS$FOCUSED_ION: BASE_PEAK 404.2192 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-a58c3edfefc66164072f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0249 C3H4NO2- 1 86.0248 1.71 + 114.0561 C5H8NO2- 1 114.0561 -0.01 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 86.0249 52692 15 + 114.0561 3347508 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099701.txt b/Eawag/MSBNK-Eawag-EQ01099701.txt new file mode 100644 index 0000000000..6c054a3058 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099701.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01099701 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9020000000-b05b70eecede75f6471d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0965 C6H12N+ 1 98.0964 0.75 + 246.1853 C16H24NO+ 1 246.1852 0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 98.0965 562676928 999 + 246.1853 161926272 287 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099702.txt b/Eawag/MSBNK-Eawag-EQ01099702.txt new file mode 100644 index 0000000000..28b01b6bb1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099702.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01099702 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-1747d935eb510b05556d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0965 C6H12N+ 1 98.0964 0.91 + 246.1853 C16H24NO+ 1 246.1852 0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 98.0965 575125440 999 + 246.1853 14748626 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099703.txt b/Eawag/MSBNK-Eawag-EQ01099703.txt new file mode 100644 index 0000000000..8497c4e2bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099703.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01099703 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-c6dbef17ceb7ce512995 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 0.32 + 98.0965 C6H12N+ 1 98.0964 0.98 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.0651 9905556 14 + 98.0965 670797632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099704.txt b/Eawag/MSBNK-Eawag-EQ01099704.txt new file mode 100644 index 0000000000..618036aa75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099704.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01099704 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-65a106eb03b9beaab73a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 0.43 + 98.0965 C6H12N+ 1 98.0964 0.83 + 119.0493 C8H7O+ 1 119.0491 1.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0652 30783514 46 + 98.0965 663703616 999 + 119.0493 6803448 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099705.txt b/Eawag/MSBNK-Eawag-EQ01099705.txt new file mode 100644 index 0000000000..1968025c75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099705.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01099705 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-709547c442ae3b9d46b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.87 + 69.0699 C5H9+ 1 69.0699 0.91 + 70.0652 C4H8N+ 1 70.0651 0.43 + 96.0808 C6H10N+ 1 96.0808 0.63 + 98.0965 C6H12N+ 1 98.0964 0.67 + 119.049 C8H7O+ 1 119.0491 -1.46 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0543 5872509.5 10 + 69.0699 16146529 29 + 70.0652 55939596 101 + 96.0808 6796759.5 12 + 98.0965 548867008 999 + 119.049 9956721 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099706.txt b/Eawag/MSBNK-Eawag-EQ01099706.txt new file mode 100644 index 0000000000..8a233c2cc4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099706.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01099706 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-019d9d6c04fc9dff51c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.24 + 69.0699 C5H9+ 1 69.0699 0.8 + 70.0652 C4H8N+ 1 70.0651 0.54 + 83.073 C5H9N+ 1 83.073 0.24 + 91.0543 C7H7+ 1 91.0542 0.58 + 96.0808 C6H10N+ 1 96.0808 0.55 + 98.0965 C6H12N+ 1 98.0964 0.67 + 119.0492 C8H7O+ 1 119.0491 0.34 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0543 15835004 48 + 69.0699 18015994 54 + 70.0652 64120060 194 + 83.073 4394260.5 13 + 91.0543 9665797 29 + 96.0808 8122786 24 + 98.0965 329544736 999 + 119.0492 8691955 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099707.txt b/Eawag/MSBNK-Eawag-EQ01099707.txt new file mode 100644 index 0000000000..c22ddd616e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099707.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01099707 +RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10997 +CH$NAME: Tolperison +CH$NAME: Tolperisone +CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H23NO +CH$EXACT_MASS: 245.1779644 +CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 +CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 +CH$LINK: CAS 728-88-1 +CH$LINK: CHEBI 93835 +CH$LINK: KEGG D08617 +CH$LINK: PUBCHEM CID:5511 +CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5310 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min +MS$FOCUSED_ION: BASE_PEAK 246.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-655bfe8f01527d7e71b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.73 + 69.0699 C5H9+ 1 69.0699 0.8 + 70.0652 C4H8N+ 1 70.0651 0.65 + 83.0729 C5H9N+ 1 83.073 -1.14 + 91.0543 C7H7+ 1 91.0542 0.5 + 96.0809 C6H10N+ 1 96.0808 1.18 + 98.0965 C6H12N+ 1 98.0964 0.75 + 119.0492 C8H7O+ 1 119.0491 0.79 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0543 23857404 237 + 69.0699 18274584 182 + 70.0652 47602204 474 + 83.0729 3673157.8 36 + 91.0543 23211878 231 + 96.0809 5603381 55 + 98.0965 100148984 999 + 119.0492 2988692.5 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099901.txt b/Eawag/MSBNK-Eawag-EQ01099901.txt new file mode 100644 index 0000000000..38c283d679 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099901.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01099901 +RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10999 +CH$NAME: 4-Chloro-N,N-Dimethylbenzamide +CH$NAME: 4-chloranyl-N,N-dimethyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClNO +CH$EXACT_MASS: 183.0450916 +CH$SMILES: CN(C)C(=O)C1=CC=C(C=C1)Cl +CH$IUPAC: InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3 +CH$LINK: CAS 14062-80-7 +CH$LINK: PUBCHEM CID:84180 +CH$LINK: INCHIKEY FARSXMMESQDZMY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75942 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.569 min +MS$FOCUSED_ION: BASE_PEAK 184.0527 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 280565066.82 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001r-0900000000-ea02034a092fb1367568 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.28 + 138.9946 C7H4ClO+ 1 138.9945 0.63 + 184.0525 C9H11ClNO+ 1 184.0524 0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0444 3554867.8 49 + 138.9946 44849888 618 + 184.0525 72473128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099902.txt b/Eawag/MSBNK-Eawag-EQ01099902.txt new file mode 100644 index 0000000000..9017a18994 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099902.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01099902 +RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10999 +CH$NAME: 4-Chloro-N,N-Dimethylbenzamide +CH$NAME: 4-chloranyl-N,N-dimethyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClNO +CH$EXACT_MASS: 183.0450916 +CH$SMILES: CN(C)C(=O)C1=CC=C(C=C1)Cl +CH$IUPAC: InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3 +CH$LINK: CAS 14062-80-7 +CH$LINK: PUBCHEM CID:84180 +CH$LINK: INCHIKEY FARSXMMESQDZMY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75942 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.569 min +MS$FOCUSED_ION: BASE_PEAK 184.0527 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 280565066.82 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001r-0900000000-d773d63ae02ddf614b59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.28 + 138.9946 C7H4ClO+ 1 138.9945 0.85 + 184.0525 C9H11ClNO+ 1 184.0524 0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0444 3502271.2 65 + 138.9946 44972600 844 + 184.0525 53181928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099903.txt b/Eawag/MSBNK-Eawag-EQ01099903.txt new file mode 100644 index 0000000000..258f3a36cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099903.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01099903 +RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10999 +CH$NAME: 4-Chloro-N,N-Dimethylbenzamide +CH$NAME: 4-chloranyl-N,N-dimethyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClNO +CH$EXACT_MASS: 183.0450916 +CH$SMILES: CN(C)C(=O)C1=CC=C(C=C1)Cl +CH$IUPAC: InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3 +CH$LINK: CAS 14062-80-7 +CH$LINK: PUBCHEM CID:84180 +CH$LINK: INCHIKEY FARSXMMESQDZMY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75942 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.569 min +MS$FOCUSED_ION: BASE_PEAK 184.0527 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 280565066.82 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-59f6503dcb58d179331e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.7 + 138.9947 C7H4ClO+ 1 138.9945 1.4 + 184.0525 C9H11ClNO+ 1 184.0524 0.92 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0444 10005465 119 + 138.9947 83432456 999 + 184.0525 15826525 189 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099904.txt b/Eawag/MSBNK-Eawag-EQ01099904.txt new file mode 100644 index 0000000000..b537592cfc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099904.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01099904 +RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10999 +CH$NAME: 4-Chloro-N,N-Dimethylbenzamide +CH$NAME: 4-chloranyl-N,N-dimethyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClNO +CH$EXACT_MASS: 183.0450916 +CH$SMILES: CN(C)C(=O)C1=CC=C(C=C1)Cl +CH$IUPAC: InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3 +CH$LINK: CAS 14062-80-7 +CH$LINK: PUBCHEM CID:84180 +CH$LINK: INCHIKEY FARSXMMESQDZMY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75942 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.569 min +MS$FOCUSED_ION: BASE_PEAK 184.0527 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 280565066.82 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-1900000000-09fc18afd5cd5bf13680 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.6 + 129.0102 C6H6ClO+ 1 129.0102 0.26 + 138.9949 C7H4ClO+ 1 138.9945 2.61 + 139.0055 C9HNO+ 1 139.0053 1.37 + 184.0524 C9H11ClNO+ 1 184.0524 0.34 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0444 11470694 162 + 129.0102 5712060.5 80 + 138.9949 70716240 999 + 139.0055 10626201 150 + 184.0524 2137478.2 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01099905.txt b/Eawag/MSBNK-Eawag-EQ01099905.txt new file mode 100644 index 0000000000..337fcfe45c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01099905.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01099905 +RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10999 +CH$NAME: 4-Chloro-N,N-Dimethylbenzamide +CH$NAME: 4-chloranyl-N,N-dimethyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H10ClNO +CH$EXACT_MASS: 183.0450916 +CH$SMILES: CN(C)C(=O)C1=CC=C(C=C1)Cl +CH$IUPAC: InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3 +CH$LINK: CAS 14062-80-7 +CH$LINK: PUBCHEM CID:84180 +CH$LINK: INCHIKEY FARSXMMESQDZMY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75942 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.569 min +MS$FOCUSED_ION: BASE_PEAK 184.0527 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 280565066.82 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-1900000000-62bc44be58a3f4456531 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.28 + 75.0229 C6H3+ 1 75.0229 -0.26 + 86.9997 C4H4Cl+ 1 86.9996 1.2 + 93.0335 C6H5O+ 1 93.0335 0.14 + 110.9995 C6H4Cl+ 1 110.9996 -0.9 + 111.0442 C3H10ClNO+ 1 111.0445 -3.18 + 129.0102 C6H6ClO+ 1 129.0102 0.26 + 138.9947 C7H4ClO+ 1 138.9945 0.96 + 139.0056 C9HNO+ 1 139.0053 2.25 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 72.0444 13173965 268 + 75.0229 1695804.1 34 + 86.9997 1632173.9 33 + 93.0335 934730.7 19 + 110.9995 1557629 31 + 111.0442 962202 19 + 129.0102 13840655 282 + 138.9947 48985716 999 + 139.0056 25098652 511 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100201.txt b/Eawag/MSBNK-Eawag-EQ01100201.txt new file mode 100644 index 0000000000..12ff4175c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01100201 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0039000000-42f6ea0e9f9d4a687b45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 261.0326 C12H9N2O3S+ 1 261.0328 -0.82 + 317.0954 C16H17N2O3S+ 1 317.0954 -0.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 261.0326 32538918 395 + 317.0954 82093632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100202.txt b/Eawag/MSBNK-Eawag-EQ01100202.txt new file mode 100644 index 0000000000..a989542cab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100202.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01100202 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-b10e3b2659a71625c464 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 261.0326 C12H9N2O3S+ 1 261.0328 -0.82 + 317.0954 C16H17N2O3S+ 1 317.0954 -0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 261.0326 125053640 999 + 317.0954 5418343.5 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100203.txt b/Eawag/MSBNK-Eawag-EQ01100203.txt new file mode 100644 index 0000000000..592f63ced9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100203.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01100203 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0090000000-71ec53b85aaa613f18dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0106 C3H5S+ 1 73.0106 -0.93 + 217.043 C11H9N2OS+ 1 217.043 -0.26 + 261.0327 C12H9N2O3S+ 1 261.0328 -0.71 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 73.0106 4121334.5 40 + 217.043 12334253 121 + 261.0327 101387968 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100204.txt b/Eawag/MSBNK-Eawag-EQ01100204.txt new file mode 100644 index 0000000000..3f16b197d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100204.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01100204 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-044i-3190000000-2c6b9800b4cdb85d2e3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.43 + 59.9664 COS+ 1 59.9664 -1.1 + 70.995 C3H3S+ 1 70.995 -0.66 + 73.0106 C3H5S+ 1 73.0106 -0.82 + 83.0127 C4H3O2+ 1 83.0128 -0.72 + 98.9899 C4H3OS+ 1 98.9899 -0.38 + 145.0396 C8H5N2O+ 1 145.0396 -0.54 + 162.0006 C8H4NOS+ 1 162.0008 -1.32 + 162.0367 C9H8NS+ 1 162.0372 -3.16 + 189.048 C10H9N2S+ 1 189.0481 -0.6 + 215.0272 C11H7N2OS+ 1 215.0274 -0.95 + 217.0429 C11H9N2OS+ 1 217.043 -0.61 + 243.0221 C12H7N2O2S+ 1 243.0223 -0.6 + 261.0326 C12H9N2O3S+ 1 261.0328 -0.82 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0697 553821.1 15 + 59.9664 419090.9 11 + 70.995 4608615 131 + 73.0106 19042040 544 + 83.0127 419199.2 11 + 98.9899 601885.7 17 + 145.0396 7910029 226 + 162.0006 2056703.4 58 + 162.0367 715722.4 20 + 189.048 759931.2 21 + 215.0272 2223299.5 63 + 217.0429 26744902 764 + 243.0221 1174456.8 33 + 261.0326 34957384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100205.txt b/Eawag/MSBNK-Eawag-EQ01100205.txt new file mode 100644 index 0000000000..bfe7c8a190 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100205.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01100205 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9540000000-0c1a3f77ebeadc27b687 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.68 + 57.0698 C4H9+ 1 57.0699 -0.56 + 59.9664 COS+ 1 59.9664 -0.08 + 61.0106 C2H5S+ 1 61.0106 -1.31 + 70.995 C3H3S+ 1 70.995 -0.55 + 72.0028 C3H4S+ 1 72.0028 -0.15 + 73.0106 C3H5S+ 1 73.0106 -0.72 + 83.0127 C4H3O2+ 1 83.0128 -0.08 + 89.0055 C3H5OS+ 1 89.0056 -0.68 + 90.0338 C6H4N+ 1 90.0338 -0.8 + 98.99 C4H3OS+ 1 98.9899 1.08 + 117.0449 C7H5N2+ 2 117.0447 1.36 + 132.0443 C8H6NO+ 1 132.0444 -0.54 + 145.0396 C8H5N2O+ 1 145.0396 -0.44 + 162.0006 C8H4NOS+ 1 162.0008 -1.04 + 162.037 C9H8NS+ 1 162.0372 -1.18 + 163.0498 C8H7N2O2+ 1 163.0502 -2.25 + 174.0002 C9H4NOS+ 1 174.0008 -3.25 + 189.0478 C10H9N2S+ 1 189.0481 -1.57 + 215.0272 C11H7N2OS+ 1 215.0274 -0.88 + 217.043 C11H9N2OS+ 1 217.043 -0.26 + 243.0219 C12H7N2O2S+ 1 243.0223 -1.67 + 261.0326 C12H9N2O3S+ 1 261.0328 -0.82 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0177 313161.6 15 + 57.0698 371978.5 18 + 59.9664 1021077.7 49 + 61.0106 206930.9 10 + 70.995 7831773.5 383 + 72.0028 253888.1 12 + 73.0106 20422330 999 + 83.0127 733814.6 35 + 89.0055 236296 11 + 90.0338 484961 23 + 98.99 616833.2 30 + 117.0449 231128 11 + 132.0443 401367.1 19 + 145.0396 13857307 677 + 162.0006 2384801.8 116 + 162.037 1590814.8 77 + 163.0498 304969.4 14 + 174.0002 261627.3 12 + 189.0478 653213.8 31 + 215.0272 967228.2 47 + 217.043 11535387 564 + 243.0219 247564.9 12 + 261.0326 4728604.5 231 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100206.txt b/Eawag/MSBNK-Eawag-EQ01100206.txt new file mode 100644 index 0000000000..3f7dce714d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100206.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ01100206 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dj-9700000000-263e45c8630070132d84 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -2.79 + 57.0698 C4H9+ 1 57.0699 -1.16 + 59.9664 COS+ 1 59.9664 -0.97 + 61.0106 C2H5S+ 1 61.0106 -1.13 + 70.9949 C3H3S+ 1 70.995 -0.88 + 72.0028 C3H4S+ 1 72.0028 -0.37 + 73.0106 C3H5S+ 1 73.0106 -0.93 + 83.0127 C4H3O2+ 1 83.0128 -0.82 + 90.0338 C6H4N+ 1 90.0338 -0.04 + 91.0543 C7H7+ 1 91.0542 0.3 + 98.9898 C4H3OS+ 1 98.9899 -0.77 + 104.0494 C7H6N+ 1 104.0495 -0.4 + 117.0447 C7H5N2+ 1 117.0447 0.12 + 118.0288 C7H4NO+ 1 118.0287 0.15 + 118.0649 C8H8N+ 1 118.0651 -2.05 + 121.0104 C7H5S+ 1 121.0106 -1.98 + 128.0496 C9H6N+ 2 128.0495 0.73 + 132.0443 C8H6NO+ 1 132.0444 -0.77 + 135.0262 C8H7S+ 1 135.0263 -0.79 + 136.0395 C7H6NO2+ 1 136.0393 1.19 + 145.0396 C8H5N2O+ 1 145.0396 -0.54 + 155.0599 C10H7N2+ 1 155.0604 -3.02 + 160.0215 C9H6NS+ 1 160.0215 -0.28 + 162.0007 C8H4NOS+ 1 162.0008 -0.57 + 162.0371 C9H8NS+ 1 162.0372 -0.62 + 189.048 C10H9N2S+ 1 189.0481 -0.44 + 217.043 C11H9N2OS+ 1 217.043 -0.19 + 261.0331 C12H9N2O3S+ 1 261.0328 0.93 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.0177 313375.8 23 + 57.0698 297745.3 22 + 59.9664 1612005.1 121 + 61.0106 239374.3 17 + 70.9949 7585294.5 569 + 72.0028 700071.8 52 + 73.0106 10854774 814 + 83.0127 772596.6 57 + 90.0338 1862125 139 + 91.0543 341469.5 25 + 98.9898 438833.2 32 + 104.0494 244927.8 18 + 117.0447 784006.7 58 + 118.0288 672437.2 50 + 118.0649 630413 47 + 121.0104 296064 22 + 128.0496 275493.6 20 + 132.0443 553249.4 41 + 135.0262 248440.4 18 + 136.0395 165757 12 + 145.0396 13307681 999 + 155.0599 149645.8 11 + 160.0215 277669.3 20 + 162.0007 2324222.2 174 + 162.0371 1357121.1 101 + 189.048 256560.8 19 + 217.043 2296837 172 + 261.0331 255208.1 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100207.txt b/Eawag/MSBNK-Eawag-EQ01100207.txt new file mode 100644 index 0000000000..7edcb5a198 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100207.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ01100207 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00dm-9400000000-8109b85a52e43aca7d8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 57.9871 C2H2S+ 1 57.9872 -0.81 + 58.9949 C2H3S+ 1 58.995 -1.84 + 59.9664 COS+ 1 59.9664 0.05 + 62.0152 C5H2+ 1 62.0151 1.04 + 63.0229 C5H3+ 1 63.0229 -0.66 + 68.9792 C3HS+ 1 68.9793 -1.96 + 69.9872 C3H2S+ 1 69.9872 -0.21 + 70.995 C3H3S+ 1 70.995 -0.55 + 72.0028 C3H4S+ 1 72.0028 -0.05 + 73.0106 C3H5S+ 1 73.0106 -1.24 + 75.0227 C6H3+ 1 75.0229 -2.42 + 76.0306 C6H4+ 1 76.0308 -1.43 + 77.0384 C6H5+ 1 77.0386 -2.28 + 81.0335 C5H5O+ 1 81.0335 0.02 + 83.0127 C4H3O2+ 1 83.0128 -0.63 + 89.0384 C7H5+ 1 89.0386 -1.47 + 90.0338 C6H4N+ 1 90.0338 0.05 + 91.0543 C7H7+ 1 91.0542 0.72 + 100.018 C7H2N+ 1 100.0182 -1.54 + 102.0338 C7H4N+ 1 102.0338 0.24 + 103.0415 C7H5N+ 1 103.0417 -1.64 + 106.995 C6H3S+ 1 106.995 0.3 + 116.0493 C8H6N+ 1 116.0495 -1.85 + 117.0447 C7H5N2+ 1 117.0447 -0.53 + 118.0286 C7H4NO+ 1 118.0287 -0.95 + 118.0649 C8H8N+ 1 118.0651 -2.25 + 121.0105 C7H5S+ 1 121.0106 -1.16 + 122.0059 C6H4NS+ 1 122.0059 -0.34 + 128.0495 C9H6N+ 1 128.0495 -0.1 + 129.0443 C8H5N2+ 1 129.0447 -3.02 + 134.0057 C7H4NS+ 1 134.0059 -1.71 + 145.0396 C8H5N2O+ 1 145.0396 -0.44 + 162.0006 C8H4NOS+ 1 162.0008 -1.04 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 51.0229 309466.7 58 + 57.9871 126378.2 24 + 58.9949 215290.8 40 + 59.9664 1688573.5 321 + 62.0152 146127.2 27 + 63.0229 2445306.2 465 + 68.9792 133471.6 25 + 69.9872 136640.2 25 + 70.995 4731522 900 + 72.0028 702123.3 133 + 73.0106 1605908.1 305 + 75.0227 218387.4 41 + 76.0306 178056.2 33 + 77.0384 188133.1 35 + 81.0335 438338 83 + 83.0127 235901.6 44 + 89.0384 162468 30 + 90.0338 5251965 999 + 91.0543 589185.2 112 + 100.018 261755 49 + 102.0338 649172 123 + 103.0415 252123.5 47 + 106.995 170095.7 32 + 116.0493 188098.5 35 + 117.0447 799100.7 152 + 118.0286 1035072.4 196 + 118.0649 367447.6 69 + 121.0105 275118.1 52 + 122.0059 169957.2 32 + 128.0495 114736.1 21 + 129.0443 88066 16 + 134.0057 274229.2 52 + 145.0396 3803161.5 723 + 162.0006 926695.3 176 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100208.txt b/Eawag/MSBNK-Eawag-EQ01100208.txt new file mode 100644 index 0000000000..0f884bdb14 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100208.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ01100208 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03kc-9100000000-b4c9941b033da4c2978e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.42 + 51.0229 C4H3+ 1 51.0229 -0.6 + 52.0181 C3H2N+ 1 52.0182 -0.56 + 53.0385 C4H5+ 1 53.0386 -0.97 + 58.995 C2H3S+ 1 58.995 0.36 + 59.9664 COS+ 1 59.9664 -0.59 + 62.0152 C5H2+ 1 62.0151 0.85 + 63.0229 C5H3+ 1 63.0229 -0.78 + 65.0386 C5H5+ 1 65.0386 -0.13 + 68.9793 C3HS+ 1 68.9793 -1.18 + 70.9949 C3H3S+ 1 70.995 -0.77 + 72.0029 C3H4S+ 1 72.0028 0.59 + 75.0229 C6H3+ 1 75.0229 0.03 + 76.0182 C5H2N+ 1 76.0182 0.01 + 76.0307 C6H4+ 1 76.0308 -0.43 + 81.0335 C5H5O+ 1 81.0335 0.2 + 89.0384 C7H5+ 1 89.0386 -1.9 + 90.0338 C6H4N+ 1 90.0338 -0.12 + 91.054 C7H7+ 1 91.0542 -2.38 + 94.995 C5H3S+ 1 94.995 0.2 + 95.0491 C6H7O+ 1 95.0491 -0.42 + 100.018 C7H2N+ 1 100.0182 -1.77 + 102.0463 C8H6+ 1 102.0464 -0.54 + 103.0417 C7H5N+ 1 103.0417 0.36 + 105.0447 C6H5N2+ 1 105.0447 -0.68 + 116.0493 C8H6N+ 1 116.0495 -1.45 + 117.0574 C8H7N+ 2 117.0573 1.27 + 118.0286 C7H4NO+ 1 118.0287 -1.34 + 145.0392 C8H5N2O+ 1 145.0396 -2.86 + 160.0215 C9H6NS+ 1 160.0215 -0.57 + 162.0007 C8H4NOS+ 1 162.0008 -0.57 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0151 551275.8 100 + 51.0229 812387.4 148 + 52.0181 212143.8 38 + 53.0385 128434.2 23 + 58.995 220565.5 40 + 59.9664 1913854 348 + 62.0152 391022.6 71 + 63.0229 5478547 999 + 65.0386 363116.1 66 + 68.9793 448337 81 + 70.9949 3646130.5 664 + 72.0029 429576.2 78 + 75.0229 634202.3 115 + 76.0182 289565.9 52 + 76.0307 632707 115 + 81.0335 256624.3 46 + 89.0384 507009.1 92 + 90.0338 4457248.5 812 + 91.054 483542.9 88 + 94.995 161186.5 29 + 95.0491 486273.2 88 + 100.018 631398 115 + 102.0463 132348 24 + 103.0417 184215.5 33 + 105.0447 165813.2 30 + 116.0493 122978.2 22 + 117.0574 161807 29 + 118.0286 495802.9 90 + 145.0392 626747.1 114 + 160.0215 271834.6 49 + 162.0007 129280.8 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100209.txt b/Eawag/MSBNK-Eawag-EQ01100209.txt new file mode 100644 index 0000000000..ee599c45af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100209.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01100209 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.644 min +MS$FOCUSED_ION: BASE_PEAK 317.0954 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-80b3bbf3696a21e4eb34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.04 + 51.0229 C4H3+ 1 51.0229 0.07 + 58.9949 C2H3S+ 1 58.995 -2.1 + 59.9664 COS+ 1 59.9664 -0.59 + 63.0229 C5H3+ 1 63.0229 -1.02 + 64.0181 C4H2N+ 1 64.0182 -0.76 + 65.0386 C5H5+ 1 65.0386 0.81 + 68.9793 C3HS+ 1 68.9793 -0.96 + 70.9949 C3H3S+ 1 70.995 -0.88 + 72.0027 C3H4S+ 1 72.0028 -1.11 + 75.0229 C6H3+ 1 75.0229 -0.58 + 76.018 C5H2N+ 1 76.0182 -2 + 76.0307 C6H4+ 1 76.0308 -0.83 + 77.0386 C6H5+ 1 77.0386 -0.3 + 81.0334 C5H5O+ 1 81.0335 -0.55 + 89.0386 C7H5+ 1 89.0386 -0.1 + 90.0338 C6H4N+ 1 90.0338 -0.38 + 95.0491 C6H7O+ 1 95.0491 -0.5 + 100.0181 C7H2N+ 1 100.0182 -0.62 + 102.034 C7H4N+ 1 102.0338 1.28 + 118.0287 C7H4NO+ 1 118.0287 -0.43 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 50.0151 1162076.1 155 + 51.0229 1146269.6 153 + 58.9949 255031 34 + 59.9664 2134989.5 285 + 63.0229 7467012 999 + 64.0181 984901.7 131 + 65.0386 509886.7 68 + 68.9793 813097.7 108 + 70.9949 3289987.5 440 + 72.0027 350086.8 46 + 75.0229 850653.9 113 + 76.018 349803.7 46 + 76.0307 764459.1 102 + 77.0386 104650 14 + 81.0334 242754.9 32 + 89.0386 479702.4 64 + 90.0338 2041941.9 273 + 95.0491 292817.6 39 + 100.0181 637832.5 85 + 102.034 252298 33 + 118.0287 136868.8 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100251.txt b/Eawag/MSBNK-Eawag-EQ01100251.txt new file mode 100644 index 0000000000..bce9a75a47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100251.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01100251 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-2090000000-06507b7154e5421a0f8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.996 C3H3S- 1 70.9961 -1.06 + 271.0909 C15H15N2OS- 1 271.0911 -0.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.996 3599396.5 299 + 271.0909 12007534 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100252.txt b/Eawag/MSBNK-Eawag-EQ01100252.txt new file mode 100644 index 0000000000..e22b1bd3f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100252.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01100252 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-a6aed16bbe5d65ce435a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.9961 C3H3S- 1 70.9961 -0.53 + 271.091 C15H15N2OS- 1 271.0911 -0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.9961 15635541 999 + 271.091 1196680 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100253.txt b/Eawag/MSBNK-Eawag-EQ01100253.txt new file mode 100644 index 0000000000..350725fd26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100253.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01100253 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-9d83302d9b229c6063f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.9961 C3H3S- 1 70.9961 -0.31 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 70.9961 15018581 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100254.txt b/Eawag/MSBNK-Eawag-EQ01100254.txt new file mode 100644 index 0000000000..9fe375ec3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100254.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01100254 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-9d83302d9b229c6063f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.9961 C3H3S- 1 70.9961 -0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 70.9961 15248601 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100255.txt b/Eawag/MSBNK-Eawag-EQ01100255.txt new file mode 100644 index 0000000000..fceb92b442 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100255.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01100255 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-9d83302d9b229c6063f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.9961 C3H3S- 1 70.9961 -0.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 70.9961 13296081 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100256.txt b/Eawag/MSBNK-Eawag-EQ01100256.txt new file mode 100644 index 0000000000..e13a44f502 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100256.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01100256 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-9d83302d9b229c6063f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.9961 C3H3S- 1 70.9961 -0.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 70.9961 11194025 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100257.txt b/Eawag/MSBNK-Eawag-EQ01100257.txt new file mode 100644 index 0000000000..74f41418b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100257.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01100257 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-9eda0da27ad2aacbf589 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.9725 C2S- 1 55.9726 -1.63 + 69.9882 C3H2S- 1 69.9883 -1.11 + 70.996 C3H3S- 1 70.9961 -0.63 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.9725 138308.2 19 + 69.9882 104617.3 14 + 70.996 7141952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100258.txt b/Eawag/MSBNK-Eawag-EQ01100258.txt new file mode 100644 index 0000000000..c4cdc6fbc3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100258.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01100258 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-07bde7ba489b3ea40c09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.9726 C2S- 1 55.9726 -1.15 + 69.9883 C3H2S- 1 69.9883 -0.24 + 70.9961 C3H3S- 1 70.9961 -0.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.9726 308449.6 71 + 69.9883 132069.8 30 + 70.9961 4280204.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100259.txt b/Eawag/MSBNK-Eawag-EQ01100259.txt new file mode 100644 index 0000000000..f1c4e17184 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100259.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01100259 +RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11002 +CH$NAME: Febuxostat +CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C16H16N2O3S +CH$EXACT_MASS: 316.0881634 +CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O +CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) +CH$LINK: CAS 144060-53-7 +CH$LINK: CHEBI 31596 +CH$LINK: KEGG D01206 +CH$LINK: PUBCHEM CID:134018 +CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 118173 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.626 min +MS$FOCUSED_ION: BASE_PEAK 315.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66713235.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-eff05404f6cc836218b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.9725 C2S- 1 55.9726 -1.97 + 69.9882 C3H2S- 1 69.9883 -0.35 + 70.9961 C3H3S- 1 70.9961 -0.2 + 71.9675 C2OS- 1 71.9675 0.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.9725 486735.6 257 + 69.9882 126110.8 66 + 70.9961 1886394 999 + 71.9675 179916.7 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100301.txt b/Eawag/MSBNK-Eawag-EQ01100301.txt new file mode 100644 index 0000000000..49db6a8383 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100301.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01100301 +RECORD_TITLE: Valaciclovir; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11003 +CH$NAME: Valaciclovir +CH$NAME: CID 5647 +CH$NAME: 2-[(2-azanyl-6-oxidanylidene-1H-purin-9-yl)methoxy]ethyl (2S)-2-azanyl-3-methyl-butanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N6O4 +CH$EXACT_MASS: 324.1546031 +CH$SMILES: CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N +CH$IUPAC: InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20) +CH$LINK: CAS 124832-26-4 +CH$LINK: PUBCHEM CID:135398742 +CH$LINK: INCHIKEY HDOVUKNUBWVHOX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5445 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.938 min +MS$FOCUSED_ION: BASE_PEAK 256.9598 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1278445.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-2e7cedc7c6e326cbaec2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.1175 C7H16NO2+ 1 146.1176 -0.21 + 152.0567 C5H6N5O+ 1 152.0567 0.27 + 174.1123 C8H16NO3+ 1 174.1125 -0.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 146.1175 15300.5 85 + 152.0567 179563.6 999 + 174.1123 15903.6 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100302.txt b/Eawag/MSBNK-Eawag-EQ01100302.txt new file mode 100644 index 0000000000..530c0d7f33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100302.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01100302 +RECORD_TITLE: Valaciclovir; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11003 +CH$NAME: Valaciclovir +CH$NAME: CID 5647 +CH$NAME: 2-[(2-azanyl-6-oxidanylidene-1H-purin-9-yl)methoxy]ethyl (2S)-2-azanyl-3-methyl-butanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N6O4 +CH$EXACT_MASS: 324.1546031 +CH$SMILES: CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N +CH$IUPAC: InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20) +CH$LINK: CAS 124832-26-4 +CH$LINK: PUBCHEM CID:135398742 +CH$LINK: INCHIKEY HDOVUKNUBWVHOX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5445 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.938 min +MS$FOCUSED_ION: BASE_PEAK 256.9598 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1278445.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1900000000-50349fc0b5d27779ce78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 0.69 + 84.0807 C5H10N+ 1 84.0808 -0.88 + 146.1176 C7H16NO2+ 1 146.1176 0.63 + 152.0568 C5H6N5O+ 1 152.0567 0.57 + 156.1022 C8H14NO2+ 1 156.1019 1.64 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0808 29527.5 131 + 84.0807 16809.7 74 + 146.1176 40888.7 182 + 152.0568 224166.2 999 + 156.1022 17296.8 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100303.txt b/Eawag/MSBNK-Eawag-EQ01100303.txt new file mode 100644 index 0000000000..35ae4176d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100303.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01100303 +RECORD_TITLE: Valaciclovir; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11003 +CH$NAME: Valaciclovir +CH$NAME: CID 5647 +CH$NAME: 2-[(2-azanyl-6-oxidanylidene-1H-purin-9-yl)methoxy]ethyl (2S)-2-azanyl-3-methyl-butanoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H20N6O4 +CH$EXACT_MASS: 324.1546031 +CH$SMILES: CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N +CH$IUPAC: InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20) +CH$LINK: CAS 124832-26-4 +CH$LINK: PUBCHEM CID:135398742 +CH$LINK: INCHIKEY HDOVUKNUBWVHOX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5445 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.938 min +MS$FOCUSED_ION: BASE_PEAK 256.9598 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1278445.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-5900000000-5a0b1f8be4e9a91067a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.36 + 73.0282 C3H5O2+ 1 73.0284 -2.59 + 84.0809 C5H10N+ 1 84.0808 2.02 + 146.1177 C7H16NO2+ 1 146.1176 0.84 + 152.0567 C5H6N5O+ 1 152.0567 -0.03 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0807 66152.8 384 + 73.0282 6204.5 36 + 84.0809 38404.3 223 + 146.1177 9686.4 56 + 152.0567 171726.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100601.txt b/Eawag/MSBNK-Eawag-EQ01100601.txt new file mode 100644 index 0000000000..94895d4652 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100601.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01100601 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-d0bac67391b7d82e01e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0596 C9H8NO+ 1 146.06 -2.79 + 239.1542 C16H19N2+ 2 239.1543 -0.41 + 260.0852 C13H14N3OS+ 1 260.0852 -0.05 + 379.1586 C21H23N4OS+ 1 379.1587 -0.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 146.0596 83833.8 15 + 239.1542 74100.7 13 + 260.0852 516137.5 94 + 379.1586 5434089.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100602.txt b/Eawag/MSBNK-Eawag-EQ01100602.txt new file mode 100644 index 0000000000..419282d8e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100602.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01100602 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0961000000-6f2040d22945d33d1f3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0167 C4H5N2S+ 1 113.0168 -0.88 + 115.0325 C4H7N2S+ 1 115.0324 0.07 + 120.0807 C8H10N+ 1 120.0808 -0.25 + 141.0117 C5H5N2OS+ 1 141.0117 0.03 + 146.06 C9H8NO+ 1 146.06 -0.18 + 215.0635 C12H11N2S+ 1 215.0637 -1.03 + 239.1542 C16H19N2+ 2 239.1543 -0.28 + 242.0744 C13H12N3S+ 1 242.0746 -0.97 + 260.0851 C13H14N3OS+ 1 260.0852 -0.28 + 265.1334 C17H17N2O+ 1 265.1335 -0.67 + 379.1587 C21H23N4OS+ 1 379.1587 0.06 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 113.0167 559623.8 249 + 115.0325 240703 107 + 120.0807 1394249 621 + 141.0117 388393.7 173 + 146.06 2092478.6 932 + 215.0635 137634.9 61 + 239.1542 472062.1 210 + 242.0744 138917.6 61 + 260.0851 2242263.2 999 + 265.1334 221652.1 98 + 379.1587 868603.3 386 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100603.txt b/Eawag/MSBNK-Eawag-EQ01100603.txt new file mode 100644 index 0000000000..d3ec559b4f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100603.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01100603 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01vk-0900000000-5a17293e2d3264fcb598 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0168 C4H5N2S+ 1 113.0168 -0.2 + 115.0324 C4H7N2S+ 1 115.0324 -0.26 + 118.0651 C8H8N+ 1 118.0651 -0.45 + 120.0808 C8H10N+ 1 120.0808 -0.13 + 128.0495 C9H6N+ 1 128.0495 0.02 + 141.0117 C5H5N2OS+ 1 141.0117 -0.19 + 146.06 C9H8NO+ 1 146.06 -0.18 + 215.0639 C12H11N2S+ 1 215.0637 0.61 + 242.0748 C13H12N3S+ 2 242.0746 0.67 + 260.085 C13H14N3OS+ 1 260.0852 -0.87 + 265.1331 C17H17N2O+ 1 265.1335 -1.59 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 113.0168 1391463.5 513 + 115.0324 186333.2 68 + 118.0651 79333.2 29 + 120.0808 2200943.2 812 + 128.0495 103347.2 38 + 141.0117 475960.4 175 + 146.06 2704752.5 999 + 215.0639 89417.5 33 + 242.0748 90999.9 33 + 260.085 125416.8 46 + 265.1331 36753.6 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100604.txt b/Eawag/MSBNK-Eawag-EQ01100604.txt new file mode 100644 index 0000000000..71b9ff6df4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100604.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01100604 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-022a-0900000000-ab05761d6f54845d5602 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 1.76 + 70.995 C3H3S+ 1 70.995 0.18 + 86.006 C3H4NS+ 1 86.0059 1.15 + 91.0542 C7H7+ 1 91.0542 -0.17 + 93.07 C7H9+ 1 93.0699 1.19 + 103.0543 C8H7+ 1 103.0542 0.82 + 113.0168 C4H5N2S+ 1 113.0168 -0.07 + 115.0324 C4H7N2S+ 1 115.0324 -0.59 + 118.065 C8H8N+ 2 118.0651 -0.71 + 120.0808 C8H10N+ 1 120.0808 -0.06 + 128.0494 C9H6N+ 2 128.0495 -0.69 + 141.0116 C5H5N2OS+ 1 141.0117 -0.52 + 146.06 C9H8NO+ 1 146.06 0.03 + 182.0839 C12H10N2+ 2 182.0838 0.09 + 215.0634 C12H11N2S+ 1 215.0637 -1.81 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 69.0448 39582 18 + 70.995 97549.6 45 + 86.006 54027.2 25 + 91.0542 96359.9 44 + 93.07 48760.5 22 + 103.0543 118757.9 55 + 113.0168 1648799.6 769 + 115.0324 123096.9 57 + 118.065 209334.9 97 + 120.0808 2140781.8 999 + 128.0494 496254.2 231 + 141.0116 207295.3 96 + 146.06 1896076.6 884 + 182.0839 52984.9 24 + 215.0634 30231.1 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100605.txt b/Eawag/MSBNK-Eawag-EQ01100605.txt new file mode 100644 index 0000000000..9954b7b976 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100605.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01100605 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-1900000000-b67c1e820e517b180c5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0447 C3H5N2+ 1 69.0447 0.33 + 70.995 C3H3S+ 1 70.995 -0.14 + 86.0059 C3H4NS+ 1 86.0059 0 + 91.0543 C7H7+ 1 91.0542 0.5 + 93.0573 C6H7N+ 1 93.0573 0.48 + 93.0699 C7H9+ 1 93.0699 -0.12 + 94.065 C6H8N+ 1 94.0651 -0.87 + 95.0491 C6H7O+ 1 95.0491 -0.3 + 103.0542 C8H7+ 1 103.0542 0.01 + 113.0167 C4H5N2S+ 1 113.0168 -0.47 + 115.0324 C4H7N2S+ 1 115.0324 -0.06 + 117.0571 C8H7N+ 2 117.0573 -1.47 + 118.0651 C8H8N+ 1 118.0651 -0.26 + 120.0807 C8H10N+ 1 120.0808 -0.25 + 128.0494 C9H6N+ 2 128.0495 -0.69 + 129.045 C8H5N2+ 1 129.0447 2.07 + 141.0118 C5H5N2OS+ 1 141.0117 0.89 + 146.06 C9H8NO+ 1 146.06 -0.18 + 182.0837 C12H10N2+ 2 182.0838 -0.83 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 69.0447 83139.8 47 + 70.995 281454.2 162 + 86.0059 118390.3 68 + 91.0543 255911.5 147 + 93.0573 68246.5 39 + 93.0699 80855.2 46 + 94.065 55765.5 32 + 95.0491 86596.9 49 + 103.0542 367053 211 + 113.0167 1460398.9 842 + 115.0324 88131.8 50 + 117.0571 52537.3 30 + 118.0651 340209.8 196 + 120.0807 1732386.1 999 + 128.0494 873772 503 + 129.045 20171.5 11 + 141.0118 69482.3 40 + 146.06 899067.2 518 + 182.0837 32252.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100606.txt b/Eawag/MSBNK-Eawag-EQ01100606.txt new file mode 100644 index 0000000000..152f67d1de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100606.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01100606 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-024i-3900000000-47f9810051f3a7ef805d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0447 C3H5N2+ 1 69.0447 -0.45 + 70.995 C3H3S+ 1 70.995 -0.25 + 77.0384 C6H5+ 1 77.0386 -2.9 + 79.0541 C6H7+ 1 79.0542 -1.67 + 86.0059 C3H4NS+ 1 86.0059 -0.09 + 91.0542 C7H7+ 1 91.0542 0.24 + 93.0699 C7H9+ 1 93.0699 -0.04 + 94.0651 C6H8N+ 1 94.0651 -0.22 + 95.0492 C6H7O+ 1 95.0491 0.19 + 103.0542 C8H7+ 1 103.0542 -0.22 + 105.0448 C6H5N2+ 1 105.0447 0.28 + 113.0167 C4H5N2S+ 1 113.0168 -0.47 + 115.0327 C4H7N2S+ 1 115.0324 2.19 + 117.0573 C8H7N+ 1 117.0573 0.36 + 118.065 C8H8N+ 2 118.0651 -0.77 + 119.0729 C8H9N+ 1 119.073 -0.35 + 120.0807 C8H10N+ 2 120.0808 -0.45 + 121.0646 C8H9O+ 1 121.0648 -1.31 + 128.0494 C9H6N+ 2 128.0495 -0.81 + 129.0447 C8H5N2+ 1 129.0447 0.18 + 130.0654 C9H8N+ 1 130.0651 2.17 + 146.06 C9H8NO+ 1 146.06 -0.18 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 69.0447 140287 132 + 70.995 575220.5 542 + 77.0384 25282.7 23 + 79.0541 34503.8 32 + 86.0059 163541.5 154 + 91.0542 486021.9 458 + 93.0699 96810.5 91 + 94.0651 121970.6 115 + 95.0492 245582.2 231 + 103.0542 591097.2 557 + 105.0448 68922.4 65 + 113.0167 971455 916 + 115.0327 41273.7 38 + 117.0573 114849.7 108 + 118.065 313878.2 296 + 119.0729 99974 94 + 120.0807 1059220 999 + 121.0646 22858.7 21 + 128.0494 850037.8 801 + 129.0447 57970.2 54 + 130.0654 10846.6 10 + 146.06 334562.2 315 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100607.txt b/Eawag/MSBNK-Eawag-EQ01100607.txt new file mode 100644 index 0000000000..6491ef32f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100607.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01100607 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min +MS$FOCUSED_ION: BASE_PEAK 190.083 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006y-9500000000-2c0f2656ecbdedab264f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.13 + 69.0447 C3H5N2+ 1 69.0447 0 + 70.995 C3H3S+ 1 70.995 -0.25 + 75.0229 C6H3+ 1 75.0229 -0.26 + 77.0385 C6H5+ 1 77.0386 -0.72 + 79.0542 C6H7+ 1 79.0542 -0.61 + 80.0494 C5H6N+ 1 80.0495 -1.41 + 86.0059 C3H4NS+ 1 86.0059 0.09 + 91.0542 C7H7+ 1 91.0542 -0.09 + 92.0494 C6H6N+ 1 92.0495 -0.7 + 93.0573 C6H7N+ 1 93.0573 -0.01 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 103.0542 C8H7+ 1 103.0542 -0.14 + 105.0448 C6H5N2+ 1 105.0447 0.5 + 113.0168 C4H5N2S+ 1 113.0168 0 + 116.0494 C8H6N+ 1 116.0495 -0.33 + 117.0573 C8H7N+ 1 117.0573 -0.36 + 118.0651 C8H8N+ 1 118.0651 -0.19 + 119.049 C8H7O+ 1 119.0491 -1.46 + 119.0731 C8H9N+ 1 119.073 1.19 + 120.0807 C8H10N+ 1 120.0808 -0.32 + 128.0494 C9H6N+ 2 128.0495 -0.69 + 129.0445 C8H5N2+ 2 129.0447 -1.36 + 146.0598 C9H8NO+ 1 146.06 -1.53 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0386 154477.6 207 + 69.0447 139368.7 186 + 70.995 722516.3 968 + 75.0229 46445.9 62 + 77.0385 85720.1 114 + 79.0542 30183.1 40 + 80.0494 34578.5 46 + 86.0059 108639 145 + 91.0542 631518.3 846 + 92.0494 45001.7 60 + 93.0573 402541.7 539 + 94.0651 92622.4 124 + 95.0491 745393.1 999 + 103.0542 464692.2 622 + 105.0448 227255.2 304 + 113.0168 220721 295 + 116.0494 15235.7 20 + 117.0573 156767.8 210 + 118.0651 166136.6 222 + 119.049 64774.7 86 + 119.0731 105839.4 141 + 120.0807 174727 234 + 128.0494 246747.6 330 + 129.0445 114118.8 152 + 146.0598 54346.9 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100651.txt b/Eawag/MSBNK-Eawag-EQ01100651.txt new file mode 100644 index 0000000000..92bc301d34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100651.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01100651 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-6860c6d8be005a5850eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0179 C4H5N2S- 1 113.0179 -0.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.0179 3035550.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100652.txt b/Eawag/MSBNK-Eawag-EQ01100652.txt new file mode 100644 index 0000000000..65ab51b92d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100652.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01100652 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-6da6fc86b375cabd7347 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.24 + 113.0179 C4H5N2S- 1 113.0179 -0.02 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.9757 27637.9 11 + 113.0179 2390664.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100653.txt b/Eawag/MSBNK-Eawag-EQ01100653.txt new file mode 100644 index 0000000000..10e326b854 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100653.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01100653 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-c31ec21129202a7238b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -1.01 + 71.9912 C2H2NS- 1 71.9913 -1.71 + 79.03 C4H3N2- 1 79.0302 -1.56 + 97.9943 C3H2N2S- 1 97.9944 -0.8 + 113.0179 C4H5N2S- 1 113.0179 -0.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.9756 46869.4 53 + 71.9912 28927.3 32 + 79.03 15230.9 17 + 97.9943 39863.4 45 + 113.0179 877455.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100654.txt b/Eawag/MSBNK-Eawag-EQ01100654.txt new file mode 100644 index 0000000000..23701afd82 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100654.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01100654 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-5900000000-0eea9719d7dced74f9de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -2.26 + 65.0143 C3HN2- 1 65.0145 -4.1 + 71.9912 C2H2NS- 1 71.9913 -2.66 + 97.9944 C3H2N2S- 1 97.9944 -0.18 + 113.0179 C4H5N2S- 1 113.0179 -0.02 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.9756 48721.5 180 + 65.0143 12887.6 47 + 71.9912 16060.9 59 + 97.9944 91175.3 337 + 113.0179 269701.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100655.txt b/Eawag/MSBNK-Eawag-EQ01100655.txt new file mode 100644 index 0000000000..a72f0b5582 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100655.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01100655 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9200000000-84f92acc5e2e7ce031cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -1.87 + 79.0301 C4H3N2- 1 79.0302 -1.08 + 97.9944 C3H2N2S- 1 97.9944 -0.26 + 113.0179 C4H5N2S- 1 113.0179 -0.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9756 60762 435 + 79.0301 12850.3 92 + 97.9944 139422.8 999 + 113.0179 66936.6 479 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100656.txt b/Eawag/MSBNK-Eawag-EQ01100656.txt new file mode 100644 index 0000000000..ec6065e273 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100656.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01100656 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-0bdb252b9217eeb131c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -0.95 + 65.0144 C3HN2- 1 65.0145 -1.63 + 70.9834 C2HNS- 1 70.9835 -1.83 + 79.03 C4H3N2- 1 79.0302 -1.66 + 97.9944 C3H2N2S- 1 97.9944 -0.26 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.9756 73271.8 446 + 65.0144 45896.1 279 + 70.9834 10710.3 65 + 79.03 12711.5 77 + 97.9944 163801 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100657.txt b/Eawag/MSBNK-Eawag-EQ01100657.txt new file mode 100644 index 0000000000..cf0375cd2e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100657.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01100657 +RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11006 +CH$NAME: Mirabegron +CH$NAME: (S)-Mirabegron +CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H24N4O2S +CH$EXACT_MASS: 396.161997 +CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O +CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) +CH$LINK: CAS 223673-61-8 +CH$LINK: PUBCHEM CID:9865528 +CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13507394 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.028 min +MS$FOCUSED_ION: BASE_PEAK 395.1545 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8780976.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05mk-9000000000-ef779be1734f42bf8efd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -1.21 + 65.0144 C3HN2- 1 65.0145 -1.4 + 70.9834 C2HNS- 1 70.9835 -2.15 + 97.9944 C3H2N2S- 1 97.9944 -0.57 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9756 72750.5 555 + 65.0144 90690.1 692 + 70.9834 17639.6 134 + 97.9944 130830.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100901.txt b/Eawag/MSBNK-Eawag-EQ01100901.txt new file mode 100644 index 0000000000..a6619db135 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100901.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01100901 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0009000000-fd33b2d3a1158732d8c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.1071 C9H14NO+ 4 152.107 0.6 + 349.1697 C14H28ClN5OS+ 5 349.1698 -0.25 + 366.1959 C17H28N5O2S+ 5 366.1958 0.2 + 505.1416 C22H26ClN6O4S+ 1 505.1419 -0.74 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 152.1071 1608109.8 38 + 349.1697 4133265.2 99 + 366.1959 41638936 999 + 505.1416 4120956.8 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100902.txt b/Eawag/MSBNK-Eawag-EQ01100902.txt new file mode 100644 index 0000000000..54eb99c2c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100902.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ01100902 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-1924000000-5a334ed35412f55dee8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.07 + 96.0808 C6H10N+ 1 96.0808 0.55 + 107.0491 C7H7O+ 1 107.0491 -0.76 + 112.0214 C5H6NS+ 1 112.0215 -1.7 + 124.0754 C7H10NO+ 1 124.0757 -2.53 + 129.0214 C5H6ClN2+ 3 129.0214 0.23 + 152.1071 C9H14NO+ 4 152.107 0.4 + 153.048 C7H9N2S+ 1 153.0481 -0.92 + 155.0006 C6H4ClN2O+ 4 155.0007 -0.46 + 155.0638 C7H11N2S+ 1 155.0637 0.54 + 167.1176 C9H15N2O+ 3 167.1179 -1.71 + 169.1335 C9H17N2O+ 4 169.1335 -0.03 + 182.9957 C7H4ClN2O2+ 3 182.9956 0.48 + 190.0691 C11H12NS+ 3 190.0685 3.29 + 198.0697 C8H12N3OS+ 3 198.0696 0.57 + 233.0741 C12H13N2OS+ 3 233.0743 -0.82 + 238.1187 C11H16N3O3+ 4 238.1186 0.15 + 250.1005 C12H16N3OS+ 5 250.1009 -1.44 + 261.0688 C10H16ClN3OS+ 6 261.0697 -3.57 + 275.1329 C14H19N4S+ 4 275.1325 1.55 + 276.1165 C11H21ClN4S+ 5 276.117 -1.9 + 293.143 C14H21N4OS+ 6 293.1431 -0.36 + 305.1436 C12H24ClN5S+ 5 305.1435 0.08 + 306.1263 C10H21ClN7S+ 8 306.1262 0.26 + 348.1851 C21H29ClO2+ 5 348.1851 0.24 + 366.1957 C17H28N5O2S+ 5 366.1958 -0.22 + 432.0885 C22H16N4O4S+ 5 432.0887 -0.44 + 505.1405 C22H26ClN6O4S+ 1 505.1419 -2.79 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 72.0444 7497538.5 262 + 96.0808 1132415.8 39 + 107.0491 1341442.9 47 + 112.0214 418133.3 14 + 124.0754 1006991.1 35 + 129.0214 1560671.4 54 + 152.1071 28511876 999 + 153.048 1806947.1 63 + 155.0006 2922840.5 102 + 155.0638 1914656.8 67 + 167.1176 1139518.1 39 + 169.1335 7769859.5 272 + 182.9957 1245161.9 43 + 190.0691 456315.2 15 + 198.0697 1677500.5 58 + 233.0741 1197869 41 + 238.1187 732104.4 25 + 250.1005 1160322.2 40 + 261.0688 1040577.8 36 + 275.1329 874094.3 30 + 276.1165 9199630 322 + 293.143 2676397.8 93 + 305.1436 1914460.8 67 + 306.1263 6615867 231 + 348.1851 8360120.5 292 + 366.1957 10010197 350 + 432.0885 1185823.8 41 + 505.1405 3009074.5 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100903.txt b/Eawag/MSBNK-Eawag-EQ01100903.txt new file mode 100644 index 0000000000..62389d6f05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100903.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ01100903 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uk9-3920000000-130b28cf30e7eda0191a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.04 + 79.0541 C6H7+ 1 79.0542 -1.87 + 94.0653 C6H8N+ 1 94.0651 1.4 + 95.0728 C6H9N+ 1 95.073 -1.32 + 96.0809 C6H10N+ 1 96.0808 1.18 + 107.0492 C7H7O+ 2 107.0491 0.17 + 112.0214 C5H6NS+ 1 112.0215 -0.88 + 122.0602 C7H8NO+ 3 122.06 1.12 + 124.0758 C7H10NO+ 3 124.0757 0.97 + 129.0214 C5H6ClN2+ 3 129.0214 0.23 + 130.0054 C5H5ClNO+ 3 130.0054 -0.06 + 152.1071 C9H14NO+ 4 152.107 0.5 + 153.0481 C7H9N2S+ 1 153.0481 -0.12 + 155.0007 C6H4ClN2O+ 4 155.0007 0.43 + 155.0637 C7H11N2S+ 1 155.0637 -0.06 + 167.1177 C9H15N2O+ 3 167.1179 -1.07 + 169.1335 C9H17N2O+ 4 169.1335 -0.4 + 182.9955 C7H4ClN2O2+ 3 182.9956 -0.35 + 190.0686 C11H12NS+ 2 190.0685 0.4 + 195.1128 C10H15N2O2+ 4 195.1128 0.09 + 198.0697 C8H12N3OS+ 2 198.0696 0.72 + 199.0535 C8H11N2O2S+ 4 199.0536 -0.39 + 205.0797 C11H13N2S+ 2 205.0794 1.5 + 232.0895 C12H14N3S+ 3 232.0903 -3.5 + 233.0741 C12H13N2OS+ 3 233.0743 -1.09 + 238.1186 C11H16N3O3+ 4 238.1186 0.02 + 250.1009 C12H16N3OS+ 3 250.1009 0.33 + 261.0691 C10H16ClN3OS+ 5 261.0697 -2.4 + 275.1322 C14H19N4S+ 4 275.1325 -1 + 276.1164 C11H21ClN4S+ 4 276.117 -2.34 + 293.1432 C14H21N4OS+ 4 293.1431 0.57 + 305.1434 C12H24ClN5S+ 5 305.1435 -0.52 + 306.126 C10H21ClN7S+ 6 306.1262 -0.64 + 348.1848 C21H29ClO2+ 6 348.1851 -0.81 + 349.1696 C14H28ClN5OS+ 5 349.1698 -0.34 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 72.0444 19198828 999 + 79.0541 991731.9 51 + 94.0653 1006806.4 52 + 95.0728 229743.5 11 + 96.0809 4078126.2 212 + 107.0492 2534121 131 + 112.0214 2254240.5 117 + 122.0602 1240438.2 64 + 124.0758 2973524.5 154 + 129.0214 2330290.8 121 + 130.0054 699259.2 36 + 152.1071 16358519 851 + 153.0481 10514565 547 + 155.0007 10590521 551 + 155.0637 1788152.5 93 + 167.1177 801487.8 41 + 169.1335 3121041.8 162 + 182.9955 1179116.8 61 + 190.0686 1139387.9 59 + 195.1128 2591694.5 134 + 198.0697 1213192.6 63 + 199.0535 4423396.5 230 + 205.0797 1440266.5 74 + 232.0895 1168578.2 60 + 233.0741 3130796.5 162 + 238.1186 343515.3 17 + 250.1009 1645116.9 85 + 261.0691 1274951.4 66 + 275.1322 1261285.4 65 + 276.1164 8929646 464 + 293.1432 532458 27 + 305.1434 1115326.8 58 + 306.126 1051072.6 54 + 348.1848 1483295.1 77 + 349.1696 633329.9 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100904.txt b/Eawag/MSBNK-Eawag-EQ01100904.txt new file mode 100644 index 0000000000..65790d1bfb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100904.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ01100904 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kmi-6900000000-05bf7143a0f2b02ef6b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.17 + 79.0542 C6H7+ 1 79.0542 0.26 + 94.0652 C6H8N+ 1 94.0651 0.34 + 95.073 C6H9N+ 1 95.073 0.85 + 96.0808 C6H10N+ 1 96.0808 0.39 + 107.0491 C7H7O+ 2 107.0491 -0.05 + 112.0216 C5H6NS+ 1 112.0215 0.89 + 122.0599 C7H8NO+ 2 122.06 -1 + 124.0757 C7H10NO+ 2 124.0757 0.17 + 129.0213 C5H6ClN2+ 3 129.0214 -0.95 + 139.087 C4H14ClN3+ 3 139.0871 -0.23 + 152.1071 C9H14NO+ 3 152.107 0.9 + 153.0481 C7H9N2S+ 1 153.0481 0.28 + 155.0007 C6H4ClN2O+ 4 155.0007 0.13 + 155.0279 C3H10ClN3S+ 2 155.0278 0.4 + 155.0633 C7H11N2S+ 1 155.0637 -2.61 + 156.012 C3H9ClN2OS+ 2 156.0119 0.57 + 158.0272 C6H8NO2S+ 2 158.027 1.1 + 177.0482 C9H9N2S+ 1 177.0481 0.68 + 195.1133 C10H15N2O2+ 3 195.1128 2.44 + 199.0535 C8H11N2O2S+ 4 199.0536 -0.31 + 205.0795 C11H13N2S+ 1 205.0794 0.31 + 232.0906 C12H14N3S+ 3 232.0903 1.49 + 233.0736 C12H13N2OS+ 4 233.0743 -2.85 + 275.133 C14H19N4S+ 5 275.1325 1.66 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 72.0444 27925558 999 + 79.0542 3247717.2 116 + 94.0652 5413041.5 193 + 95.073 1355963.6 48 + 96.0808 6653347 238 + 107.0491 2080460.6 74 + 112.0216 3825394.5 136 + 122.0599 1710382.8 61 + 124.0757 2517217.8 90 + 129.0213 2219610.2 79 + 139.087 800087.8 28 + 152.1071 4500082.5 160 + 153.0481 20659490 739 + 155.0007 15383338 550 + 155.0279 776126.4 27 + 155.0633 1333004.1 47 + 156.012 577721.4 20 + 158.0272 1235094.4 44 + 177.0482 1413387.5 50 + 195.1133 991615.4 35 + 199.0535 2589772.8 92 + 205.0795 2711213.5 96 + 232.0906 1316310.8 47 + 233.0736 1638896.8 58 + 275.133 407360.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100905.txt b/Eawag/MSBNK-Eawag-EQ01100905.txt new file mode 100644 index 0000000000..24c7f9ba1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100905.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01100905 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fkc-9800000000-cab1b81a88f53cd7a04e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.5 + 72.0444 C3H6NO+ 1 72.0444 0.17 + 76.018 C5H2N+ 1 76.0182 -2.42 + 79.0542 C6H7+ 1 79.0542 -0.03 + 80.0495 C5H6N+ 1 80.0495 -0.26 + 85.0107 C4H5S+ 1 85.0106 0.64 + 94.0652 C6H8N+ 1 94.0651 0.67 + 95.0492 C6H7O+ 2 95.0491 0.43 + 95.073 C6H9N+ 1 95.073 0.61 + 96.0809 C6H10N+ 1 96.0808 0.87 + 100.0757 C5H10NO+ 1 100.0757 -0.34 + 105.0449 C6H5N2+ 2 105.0447 1.59 + 107.0493 C7H7O+ 2 107.0491 1.17 + 111.995 C5H3ClN+ 1 111.9949 1.49 + 112.0216 C5H6NS+ 1 112.0215 0.89 + 122.06 C7H8NO+ 2 122.06 -0.63 + 129.0213 C5H6ClN2+ 3 129.0214 -0.59 + 130.0055 C5H5ClNO+ 3 130.0054 0.29 + 139.0869 C4H14ClN3+ 3 139.0871 -1.11 + 152.107 C9H14NO+ 4 152.107 -0.21 + 153.0482 C7H9N2S+ 1 153.0481 0.48 + 155.0007 C6H4ClN2O+ 4 155.0007 0.23 + 156.012 C3H9ClN2OS+ 2 156.0119 1.05 + 158.027 C6H8NO2S+ 2 158.027 0.13 + 177.0482 C9H9N2S+ 1 177.0481 0.42 + 205.0794 C11H13N2S+ 1 205.0794 -0.06 + 232.09 C12H14N3S+ 2 232.0903 -1.33 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 68.0494 537663.5 25 + 72.0444 21004648 999 + 76.018 621508.7 29 + 79.0542 4131288.2 196 + 80.0495 333827.3 15 + 85.0107 1041500.4 49 + 94.0652 10693107 508 + 95.0492 744711.9 35 + 95.073 2633862.8 125 + 96.0809 6191684 294 + 100.0757 596417.9 28 + 105.0449 288650.9 13 + 107.0493 1151019 54 + 111.995 839296.8 39 + 112.0216 3762060 178 + 122.06 1193226.9 56 + 129.0213 1368280.2 65 + 130.0055 9405077 447 + 139.0869 263634.8 12 + 152.107 536994.7 25 + 153.0482 13104723 623 + 155.0007 10308768 490 + 156.012 461283.2 21 + 158.027 585499.8 27 + 177.0482 1626659.5 77 + 205.0794 702328.9 33 + 232.09 532663.9 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100906.txt b/Eawag/MSBNK-Eawag-EQ01100906.txt new file mode 100644 index 0000000000..81abd32523 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100906.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ01100906 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00ec-9600000000-e0e3cbb0064243a7c375 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.61 + 59.9901 CH2NS+ 1 59.9902 -2.1 + 67.0542 C5H7+ 1 67.0542 -0.77 + 68.0493 C4H6N+ 1 68.0495 -2.29 + 72.0444 C3H6NO+ 1 72.0444 0.07 + 76.0181 C5H2N+ 1 76.0182 -0.71 + 79.0542 C6H7+ 1 79.0542 0.06 + 80.0494 C5H6N+ 1 80.0495 -1.31 + 81.0573 C5H7N+ 1 81.0573 0.59 + 85.0106 C4H5S+ 1 85.0106 -0.44 + 86.0059 C3H4NS+ 1 86.0059 0.26 + 94.0652 C6H8N+ 1 94.0651 0.42 + 95.0492 C6H7O+ 2 95.0491 0.91 + 95.073 C6H9N+ 1 95.073 0.05 + 96.0808 C6H10N+ 1 96.0808 0.39 + 97.0397 CH8ClN3+ 2 97.0401 -4.1 + 100.0755 C5H10NO+ 1 100.0757 -2.17 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 107.0491 C7H7O+ 2 107.0491 -0.12 + 111.9949 C5H3ClN+ 2 111.9949 0.06 + 112.0215 C5H6NS+ 1 112.0215 -0.27 + 122.0602 C7H8NO+ 3 122.06 1.44 + 129.0213 C5H6ClN2+ 3 129.0214 -0.59 + 130.0054 C5H5ClNO+ 3 130.0054 0.17 + 153.0481 C7H9N2S+ 1 153.0481 0.28 + 155.0006 C6H4ClN2O+ 4 155.0007 -0.16 + 177.0482 C9H9N2S+ 1 177.0481 0.76 + 205.0801 C11H13N2S+ 3 205.0794 3.58 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 53.0385 261855.2 14 + 59.9901 281240.8 15 + 67.0542 410805.2 22 + 68.0493 460833.8 24 + 72.0444 18478890 999 + 76.0181 1939901.8 104 + 79.0542 5408500 292 + 80.0494 914923.9 49 + 81.0573 312748.1 16 + 85.0106 1226133.4 66 + 86.0059 458864.7 24 + 94.0652 15540889 840 + 95.0492 2237849.8 120 + 95.073 3499761 189 + 96.0808 4958642 268 + 97.0397 458151.7 24 + 100.0755 414568.7 22 + 105.0448 489901.1 26 + 107.0491 958989.8 51 + 111.9949 2669534.8 144 + 112.0215 3373269 182 + 122.0602 1160147.2 62 + 129.0213 925013.3 50 + 130.0054 15899146 859 + 153.0481 6124937 331 + 155.0006 6104924 330 + 177.0482 917106.9 49 + 205.0801 305221 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100907.txt b/Eawag/MSBNK-Eawag-EQ01100907.txt new file mode 100644 index 0000000000..32a0126692 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100907.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01100907 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min +MS$FOCUSED_ION: BASE_PEAK 548.1841 +MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-009x-9400000000-1a82f27142bf84f0ab46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.68 + 67.0541 C5H7+ 1 67.0542 -2.02 + 72.0444 C3H6NO+ 1 72.0444 -0.04 + 76.0182 C5H2N+ 1 76.0182 -0.21 + 77.0384 C6H5+ 1 77.0386 -2.21 + 79.0543 C6H7+ 1 79.0542 0.45 + 80.0495 C5H6N+ 1 80.0495 0.21 + 84.9838 C4H2Cl+ 1 84.984 -1.27 + 94.0652 C6H8N+ 1 94.0651 0.34 + 95.0492 C6H7O+ 2 95.0491 0.51 + 95.0729 C6H9N+ 1 95.073 -0.2 + 96.0444 C5H6NO+ 2 96.0444 0.32 + 96.0808 C6H10N+ 1 96.0808 0.63 + 105.045 C6H5N2+ 2 105.0447 2.53 + 111.9949 C5H3ClN+ 2 111.9949 0.53 + 112.0213 C5H6NS+ 1 112.0215 -1.9 + 130.0054 C5H5ClNO+ 3 130.0054 0.17 + 153.0479 C7H9N2S+ 1 153.0481 -1.12 + 155.0007 C6H4ClN2O+ 4 155.0007 0.43 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 53.0385 541027.9 37 + 67.0541 425925.5 29 + 72.0444 7943093.5 549 + 76.0182 5822804.5 403 + 77.0384 397173.9 27 + 79.0543 3300449.2 228 + 80.0495 1248571.6 86 + 84.9838 713799.1 49 + 94.0652 14431402 999 + 95.0492 2791966.8 193 + 95.0729 1829568.1 126 + 96.0444 653479.4 45 + 96.0808 1078025.6 74 + 105.045 1109443 76 + 111.9949 5020128.5 347 + 112.0213 1112561.8 77 + 130.0054 10214625 707 + 153.0479 496145.8 34 + 155.0007 530161.7 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100951.txt b/Eawag/MSBNK-Eawag-EQ01100951.txt new file mode 100644 index 0000000000..b12b7ab60e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100951.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01100951 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udl-0904000000-f169930a17abcf56c3b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0068 C5H4ClN2- 3 127.0068 -0.4 + 153.0491 C7H9N2S- 1 153.0492 -0.38 + 221.0937 C8H16ClN3O2- 3 221.0937 0.13 + 392.1131 C17H19ClN5O4- 4 392.1131 0.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 127.0068 1083725.4 274 + 153.0491 3941906.2 999 + 221.0937 175293.7 44 + 392.1131 2259519.2 572 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100952.txt b/Eawag/MSBNK-Eawag-EQ01100952.txt new file mode 100644 index 0000000000..850d90d838 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100952.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01100952 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0900000000-41477ca10dcbaab220ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.007 C5H4NS- 1 110.007 0.32 + 125.0179 C5H5N2S- 1 125.0179 0.24 + 127.0069 C5H4ClN2- 3 127.0068 0.02 + 137.0176 C6H5N2S- 1 137.0179 -2.18 + 138.0257 C6H6N2S- 1 138.0257 0.06 + 153.0492 C7H9N2S- 1 153.0492 -0.18 + 210.1247 C10H16N3O2- 4 210.1248 -0.3 + 392.1131 C17H19ClN5O4- 4 392.1131 -0.05 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 110.007 468375.2 39 + 125.0179 619379.4 51 + 127.0069 6860792 574 + 137.0176 170852.2 14 + 138.0257 773403.1 64 + 153.0492 11931545 999 + 210.1247 656158.1 54 + 392.1131 323055.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100953.txt b/Eawag/MSBNK-Eawag-EQ01100953.txt new file mode 100644 index 0000000000..6ee527bc0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100953.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01100953 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-0900000000-ac800e137025209941e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0191 C4H2N- 1 64.0193 -2.55 + 110.007 C5H4NS- 1 110.007 0.25 + 111.0149 C5H5NS- 1 111.0148 0.54 + 122.0249 C6H4NO2- 2 122.0248 1.32 + 125.0179 C5H5N2S- 1 125.0179 -0.31 + 126.0385 C6H8NS- 1 126.0383 1.57 + 127.0069 C5H4ClN2- 3 127.0068 0.02 + 136.0103 C6H4N2S- 1 136.0101 1.37 + 137.0179 C6H5N2S- 1 137.0179 -0.06 + 138.0257 C6H6N2S- 1 138.0257 -0.16 + 153.0492 C7H9N2S- 1 153.0492 -0.18 + 165.0671 C8H9N2O2- 2 165.067 1.07 + 210.1249 C10H16N3O2- 5 210.1248 0.65 + 221.0935 C8H16ClN3O2- 3 221.0937 -0.91 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 64.0191 160019.1 20 + 110.007 2123455.2 271 + 111.0149 135013.4 17 + 122.0249 138817.4 17 + 125.0179 1419176.8 181 + 126.0385 89245.5 11 + 127.0069 7827713 999 + 136.0103 95981.8 12 + 137.0179 348325.4 44 + 138.0257 1661625.4 212 + 153.0492 5446503 695 + 165.0671 144078.7 18 + 210.1249 261154.4 33 + 221.0935 207328 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100954.txt b/Eawag/MSBNK-Eawag-EQ01100954.txt new file mode 100644 index 0000000000..6a02388b7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100954.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01100954 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-d04f722f6ff5a35aeeb3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -0.88 + 91.0304 C5H3N2- 1 91.0302 2.01 + 110.0071 C5H4NS- 1 110.007 0.6 + 111.0149 C5H5NS- 1 111.0148 0.33 + 122.0249 C6H4NO2- 2 122.0248 1.07 + 125.018 C5H5N2S- 1 125.0179 0.49 + 126.0382 C6H8NS- 1 126.0383 -0.91 + 127.0069 C5H4ClN2- 3 127.0068 0.38 + 137.0179 C6H5N2S- 1 137.0179 0.27 + 138.0258 C6H6N2S- 1 138.0257 0.29 + 153.0492 C7H9N2S- 1 153.0492 0.12 + 165.0668 C8H9N2O2- 4 165.067 -0.78 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 64.0192 569052.8 91 + 91.0304 220284 35 + 110.0071 3537114.2 567 + 111.0149 207418.5 33 + 122.0249 130518.9 20 + 125.018 1103227.9 177 + 126.0382 87279.1 14 + 127.0069 6225224 999 + 137.0179 315549.6 50 + 138.0258 1191604.8 191 + 153.0492 1396950.4 224 + 165.0668 67766.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100955.txt b/Eawag/MSBNK-Eawag-EQ01100955.txt new file mode 100644 index 0000000000..774b0ee50f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100955.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01100955 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-1900000000-130850b51e4ef24bf0b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -1 + 91.0303 C5H3N2- 1 91.0302 1.51 + 110.007 C5H4NS- 1 110.007 0.25 + 111.0149 C5H5NS- 1 111.0148 0.81 + 122.0248 C6H4NO2- 2 122.0248 0.07 + 125.0178 C5H5N2S- 1 125.0179 -0.37 + 127.0069 C5H4ClN2- 3 127.0068 0.14 + 137.0179 C6H5N2S- 1 137.0179 0.16 + 138.0258 C6H6N2S- 1 138.0257 0.4 + 153.049 C7H9N2S- 1 153.0492 -1.37 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 64.0192 971871.9 293 + 91.0303 202243.3 61 + 110.007 3022922.2 912 + 111.0149 113382.6 34 + 122.0248 38523 11 + 125.0178 444106.7 134 + 127.0069 3310910.8 999 + 137.0179 224627.8 67 + 138.0258 413660.2 124 + 153.049 260757.4 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100956.txt b/Eawag/MSBNK-Eawag-EQ01100956.txt new file mode 100644 index 0000000000..4b00388220 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100956.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01100956 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-3900000000-18bd5fa77cc9214d9a4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -1 + 81.9757 C3NS- 1 81.9757 0.17 + 91.0302 C5H3N2- 1 91.0302 0.08 + 110.007 C5H4NS- 1 110.007 0.32 + 125.018 C5H5N2S- 1 125.0179 0.73 + 127.0069 C5H4ClN2- 3 127.0068 0.02 + 135.0021 C6H3N2S- 1 135.0022 -1.11 + 137.0179 C6H5N2S- 1 137.0179 0.05 + 138.0259 C6H6N2S- 1 138.0257 1.61 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 64.0192 1368426.9 579 + 81.9757 73966.3 31 + 91.0302 153636.7 65 + 110.007 2357642.8 999 + 125.018 182276.7 77 + 127.0069 1541253 653 + 135.0021 80314.6 34 + 137.0179 187353.5 79 + 138.0259 94196.1 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01100957.txt b/Eawag/MSBNK-Eawag-EQ01100957.txt new file mode 100644 index 0000000000..a4222d1b63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01100957.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01100957 +RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11009 +CH$NAME: Edoxaban +CH$NAME: Edoxaban impurity 5 +CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H30ClN7O4S +CH$EXACT_MASS: 547.1768511 +CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C +CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) +CH$LINK: PUBCHEM CID:10280735 +CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9810368 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min +MS$FOCUSED_ION: BASE_PEAK 546.1698 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9700000000-86e9172bac7ee3281115 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.9804 C2HS- 1 56.9804 -0.49 + 57.9756 CNS- 1 57.9757 -1.47 + 64.0192 C4H2N- 1 64.0193 -1.12 + 81.9757 C3NS- 1 81.9757 0.26 + 91.0302 C5H3N2- 1 91.0302 0.5 + 110.007 C5H4NS- 1 110.007 0.32 + 127.0068 C5H4ClN2- 3 127.0068 -0.1 + 135.0024 C6H3N2S- 1 135.0022 1.26 + 137.0179 C6H5N2S- 1 137.0179 0.16 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.9804 37939.1 25 + 57.9756 52344 34 + 64.0192 1508248 999 + 81.9757 281258.7 186 + 91.0302 37624.8 24 + 110.007 1294477.2 857 + 127.0068 179423.6 118 + 135.0024 81966.2 54 + 137.0179 76419.8 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101001.txt b/Eawag/MSBNK-Eawag-EQ01101001.txt new file mode 100644 index 0000000000..e0bbdd163c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101001.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101001 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0000090000-71f7ae63d19d2d31fb87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.88 + 113.1072 C6H13N2+ 1 113.1073 -0.87 + 540.2598 C31H34N5O4+ 1 540.2605 -1.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0651 7324331 10 + 113.1072 65615484 91 + 540.2598 712901312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101002.txt b/Eawag/MSBNK-Eawag-EQ01101002.txt new file mode 100644 index 0000000000..4711fb8e75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101002.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01101002 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-2900000000-ce186d3c047a480a4316 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.55 + 98.0838 C5H10N2+ 1 98.0838 -0.39 + 113.1072 C6H13N2+ 1 113.1073 -0.87 + 540.26 C31H34N5O4+ 1 540.2605 -0.91 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0651 126653968 262 + 98.0838 10674203 22 + 113.1072 482414496 999 + 540.26 27873470 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101003.txt b/Eawag/MSBNK-Eawag-EQ01101003.txt new file mode 100644 index 0000000000..9bb946b3b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101003.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101003 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0229-9600000000-010e63bb6297872225b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.44 + 98.0838 C5H10N2+ 1 98.0838 -0.47 + 113.1072 C6H13N2+ 1 113.1073 -0.8 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0651 285533728 999 + 98.0838 26338696 92 + 113.1072 235644448 824 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101004.txt b/Eawag/MSBNK-Eawag-EQ01101004.txt new file mode 100644 index 0000000000..a5f2c82d8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101004.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101004 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9200000000-12ecf4322e37388bf03e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.55 + 98.0838 C5H10N2+ 1 98.0838 -0.23 + 113.1072 C6H13N2+ 1 113.1073 -1.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0651 308000416 999 + 98.0838 32741210 106 + 113.1072 78386448 254 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101005.txt b/Eawag/MSBNK-Eawag-EQ01101005.txt new file mode 100644 index 0000000000..61be083820 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101005.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101005 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-7853314f7bb8a0f6cfe6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.44 + 98.0838 C5H10N2+ 1 98.0838 -0.47 + 113.1072 C6H13N2+ 1 113.1073 -1.2 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0651 276675328 999 + 98.0838 32295290 116 + 113.1072 23122346 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101006.txt b/Eawag/MSBNK-Eawag-EQ01101006.txt new file mode 100644 index 0000000000..e18a414042 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101006.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101006 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-4dbe5796b543e9edb7f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.33 + 97.0762 C5H9N2+ 1 97.076 1.54 + 98.0838 C5H10N2+ 1 98.0838 -0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0651 231442848 999 + 97.0762 3328629.8 14 + 98.0838 31287430 135 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101007.txt b/Eawag/MSBNK-Eawag-EQ01101007.txt new file mode 100644 index 0000000000..541855154b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101007.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01101007 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-570 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min +MS$FOCUSED_ION: BASE_PEAK 540.2603 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.2605 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2345675397.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-2ee4ce8d0a742a52c78f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.33 + 83.0604 C4H7N2+ 1 83.0604 0.18 + 97.0759 C5H9N2+ 1 97.076 -0.81 + 98.0838 C5H10N2+ 1 98.0838 -0.54 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0651 112352104 999 + 83.0604 10513137 93 + 97.0759 5935729 52 + 98.0838 15906659 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101051.txt b/Eawag/MSBNK-Eawag-EQ01101051.txt new file mode 100644 index 0000000000..1b7f85718a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101051.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01101051 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0000090000-006e8066a8156223bebd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 538.2451 C31H32N5O4- 1 538.246 -1.68 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 538.2451 43083828 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101052.txt b/Eawag/MSBNK-Eawag-EQ01101052.txt new file mode 100644 index 0000000000..29d3773d5d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101052.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101052 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0000090000-873a3d299b6a5c06a347 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 397.1431 C24H19N3O3- 2 397.1432 -0.11 + 410.1134 C24H16N3O4- 1 410.1146 -3.1 + 538.2453 C31H32N5O4- 1 538.246 -1.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 397.1431 720594.6 19 + 410.1134 628919.3 17 + 538.2453 36524676 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101053.txt b/Eawag/MSBNK-Eawag-EQ01101053.txt new file mode 100644 index 0000000000..958301539f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101053.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01101053 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01p2-0139330000-276ac14b4e35aabe5cb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0615 C7H7N2- 1 119.0615 0.04 + 133.0406 C7H5N2O- 1 133.0407 -0.85 + 190.0509 C10H8NO3- 1 190.051 -0.11 + 191.0737 C14H9N- 1 191.074 -1.92 + 215.0464 C11H7N2O3- 1 215.0462 0.66 + 246.1483 C13H18N4O- 1 246.1486 -1.35 + 250.0872 C16H12NO2- 2 250.0874 -0.76 + 261.1718 C14H21N4O- 1 261.1721 -1.19 + 324.1266 C20H14N5- 2 324.1255 3.41 + 338.1296 C22H16N3O- 2 338.1299 -0.9 + 339.1373 C22H17N3O- 1 339.1377 -1.21 + 340.1451 C22H18N3O- 1 340.1455 -1.34 + 396.1349 C24H18N3O3- 2 396.1354 -1.16 + 397.1427 C24H19N3O3- 2 397.1432 -1.19 + 410.1142 C24H16N3O4- 1 410.1146 -0.94 + 538.2453 C31H32N5O4- 1 538.246 -1.22 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 119.0615 84206.1 12 + 133.0406 2513322.2 379 + 190.0509 246973.3 37 + 191.0737 154215.6 23 + 215.0464 93013 14 + 246.1483 2306825.2 347 + 250.0872 1989202.2 299 + 261.1718 2181800 329 + 324.1266 351102.8 52 + 338.1296 1283357.5 193 + 339.1373 3095596.8 466 + 340.1451 175178.5 26 + 396.1349 6170913 930 + 397.1427 4639007.5 699 + 410.1142 6229230 939 + 538.2453 6624750.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101054.txt b/Eawag/MSBNK-Eawag-EQ01101054.txt new file mode 100644 index 0000000000..64bcf20ef9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101054.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01101054 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000t-0619100000-39cf1263658c2a6394ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0457 C6H5N2- 1 105.0458 -1.3 + 115.0302 C7H3N2- 1 115.0302 0.13 + 119.0613 C7H7N2- 1 119.0615 -1.25 + 131.0378 C8H5NO- 1 131.0377 1.31 + 133.0406 C7H5N2O- 1 133.0407 -1.19 + 134.0482 C7H6N2O- 1 134.0486 -2.43 + 166.066 C12H8N- 1 166.0662 -1.52 + 167.0736 C12H9N- 1 167.074 -2.76 + 190.0506 C10H8NO3- 2 190.051 -2.12 + 191.0738 C14H9N- 1 191.074 -1.36 + 192.082 C14H10N- 1 192.0819 0.57 + 214.0381 C11H6N2O3- 2 214.0384 -1.49 + 215.0461 C11H7N2O3- 1 215.0462 -0.69 + 223.0635 C14H9NO2- 2 223.0639 -1.55 + 246.1484 C13H18N4O- 1 246.1486 -0.98 + 250.0871 C16H12NO2- 2 250.0874 -1.07 + 265.0615 C13H7N5O2- 2 265.0605 3.83 + 324.1249 C20H14N5- 2 324.1255 -1.77 + 336.1137 C22H14N3O- 1 336.1142 -1.55 + 338.1296 C22H16N3O- 2 338.1299 -0.9 + 339.1373 C22H17N3O- 1 339.1377 -1.12 + 340.146 C22H18N3O- 2 340.1455 1.26 + 351.1014 C22H13N3O2- 2 351.1013 0.1 + 352.1094 C22H14N3O2- 2 352.1092 0.75 + 396.1348 C24H18N3O3- 2 396.1354 -1.47 + 397.1435 C24H19N3O3- 2 397.1432 0.66 + 410.1141 C24H16N3O4- 1 410.1146 -1.39 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 105.0457 822570.5 65 + 115.0302 158917 12 + 119.0613 1773089.2 141 + 131.0378 135366.2 10 + 133.0406 10228171 817 + 134.0482 184701.9 14 + 166.066 167517.2 13 + 167.0736 309715.7 24 + 190.0506 157099.6 12 + 191.0738 560487.9 44 + 192.082 460696.6 36 + 214.0381 192089.8 15 + 215.0461 174566.9 13 + 223.0635 748724.4 59 + 246.1484 1091944.4 87 + 250.0871 1816476.8 145 + 265.0615 656864.9 52 + 324.1249 253887.6 20 + 336.1137 1069631.4 85 + 338.1296 4530556.5 362 + 339.1373 1228156 98 + 340.146 355622.2 28 + 351.1014 1136052.9 90 + 352.1094 234570.8 18 + 396.1348 12497928 999 + 397.1435 469406.4 37 + 410.1141 2786671.2 222 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101055.txt b/Eawag/MSBNK-Eawag-EQ01101055.txt new file mode 100644 index 0000000000..f8a1cd9bc2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101055.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ01101055 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00m0-0903000000-83e790d078038643622f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0457 C6H5N2- 1 105.0458 -1.15 + 115.0301 C7H3N2- 1 115.0302 -0.47 + 117.0457 C7H5N2- 1 117.0458 -0.77 + 119.0613 C7H7N2- 1 119.0615 -1.44 + 121.0168 C6H3NO2- 1 121.0169 -1.14 + 131.0375 C8H5NO- 1 131.0377 -1.14 + 132.045 C8H6NO- 1 132.0455 -3.32 + 133.0406 C7H5N2O- 1 133.0407 -0.85 + 134.0485 C7H6N2O- 1 134.0486 -0.49 + 167.0738 C12H9N- 1 167.074 -1.3 + 190.0511 C10H8NO3- 1 190.051 0.61 + 190.0663 C14H8N- 1 190.0662 0.55 + 191.0739 C14H9N- 1 191.074 -0.88 + 192.0818 C14H10N- 1 192.0819 -0.39 + 194.0605 C11H6N4- 2 194.0598 3.38 + 210.0565 C13H8NO2- 1 210.0561 1.92 + 214.0381 C11H6N2O3- 2 214.0384 -1.42 + 215.0458 C11H7N2O3- 2 215.0462 -2.1 + 223.0638 C14H9NO2- 1 223.0639 -0.46 + 250.0873 C16H12NO2- 1 250.0874 -0.27 + 310.1103 C19H12N5- 2 310.1098 1.49 + 336.1141 C22H14N3O- 2 336.1142 -0.46 + 337.1227 C22H15N3O- 2 337.1221 1.94 + 338.1297 C22H16N3O- 2 338.1299 -0.63 + 351.1007 C22H13N3O2- 1 351.1013 -1.9 + 396.1347 C24H18N3O3- 1 396.1354 -1.62 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 105.0457 1798962 257 + 115.0301 831372.6 118 + 117.0457 671633.1 96 + 119.0613 5655838 808 + 121.0168 116212.3 16 + 131.0375 325371.7 46 + 132.045 253348.6 36 + 133.0406 6987357 999 + 134.0485 301955.6 43 + 167.0738 331419.9 47 + 190.0511 104181.2 14 + 190.0663 483605.6 69 + 191.0739 939278.2 134 + 192.0818 1132101.8 161 + 194.0605 208054 29 + 210.0565 115754.8 16 + 214.0381 206052 29 + 215.0458 175697.9 25 + 223.0638 511753.8 73 + 250.0873 949084.4 135 + 310.1103 589189 84 + 336.1141 2128572 304 + 337.1227 181413.8 25 + 338.1297 2097439 299 + 351.1007 523460.8 74 + 396.1347 2155592.5 308 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101056.txt b/Eawag/MSBNK-Eawag-EQ01101056.txt new file mode 100644 index 0000000000..8d77c463c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101056.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01101056 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-024b9c6d59a2be8a1a74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0348 C6H4N- 1 90.0349 -1.39 + 91.0427 C6H5N- 1 91.0427 -0.88 + 92.0503 C6H6N- 1 92.0506 -2.98 + 104.0376 C6H4N2- 1 104.038 -4.02 + 105.0457 C6H5N2- 1 105.0458 -1.3 + 115.0301 C7H3N2- 1 115.0302 -0.4 + 117.0457 C7H5N2- 1 117.0458 -0.64 + 119.0613 C7H7N2- 1 119.0615 -1.57 + 131.0375 C8H5NO- 1 131.0377 -0.9 + 133.0406 C7H5N2O- 1 133.0407 -1.08 + 157.0405 C9H5N2O- 1 157.0407 -1.78 + 166.0659 C12H8N- 1 166.0662 -2.16 + 167.0737 C12H9N- 1 167.074 -1.94 + 190.066 C14H8N- 1 190.0662 -0.98 + 191.0742 C14H9N- 1 191.074 0.56 + 192.0818 C14H10N- 1 192.0819 -0.63 + 215.046 C11H7N2O3- 1 215.0462 -1.04 + 310.1086 C19H12N5- 3 310.1098 -3.92 + 336.1142 C22H14N3O- 2 336.1142 -0.1 + 338.1287 C22H16N3O- 2 338.1299 -3.43 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 90.0348 145301.1 27 + 91.0427 69649.9 13 + 92.0503 94227.4 17 + 104.0376 160694.3 30 + 105.0457 1879295.2 358 + 115.0301 845147.8 161 + 117.0457 1934557.5 369 + 119.0613 5237382 999 + 131.0375 304560.1 58 + 133.0406 3221307.2 614 + 157.0405 178287.3 34 + 166.0659 163567.8 31 + 167.0737 308380.8 58 + 190.066 1456187.8 277 + 191.0742 542236.9 103 + 192.0818 1722605.6 328 + 215.046 132632.3 25 + 310.1086 266111.3 50 + 336.1142 755266.7 144 + 338.1287 380245.7 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101057.txt b/Eawag/MSBNK-Eawag-EQ01101057.txt new file mode 100644 index 0000000000..f9d641a471 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101057.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01101057 +RECORD_TITLE: Nintedanib; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11010 +CH$NAME: Nintedanib +CH$NAME: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate +CH$NAME: methyl 3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]-C-phenyl-carbonimidoyl]-2-oxidanyl-1H-indole-6-carboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N5O4 +CH$EXACT_MASS: 539.2532545 +CH$SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O +CH$IUPAC: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 +CH$LINK: CHEBI 85164 +CH$LINK: PUBCHEM CID:135423438 +CH$LINK: INCHIKEY CPMDPSXJELVGJG-UHFFFAOYSA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.388 min +MS$FOCUSED_ION: BASE_PEAK 538.2455 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143017272.33 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-0900000000-5736c09c29e6394e61c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0506 C6H6N- 1 92.0506 0.67 + 104.0381 C6H4N2- 1 104.038 0.6 + 105.0457 C6H5N2- 1 105.0458 -1.51 + 115.0302 C7H3N2- 1 115.0302 0.39 + 117.0458 C7H5N2- 1 117.0458 -0.38 + 119.0614 C7H7N2- 1 119.0615 -0.86 + 133.0407 C7H5N2O- 1 133.0407 -0.62 + 156.0327 C9H4N2O- 1 156.0329 -1.16 + 190.0662 C14H8N- 1 190.0662 -0.18 + 192.0817 C14H10N- 1 192.0819 -0.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 92.0506 191282.8 109 + 104.0381 201820.3 115 + 105.0457 500113.8 287 + 115.0302 492479.7 282 + 117.0458 1574585.6 904 + 119.0614 1264706.6 726 + 133.0407 399921.8 229 + 156.0327 199449.7 114 + 190.0662 1739521.5 999 + 192.0817 616850.8 354 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101101.txt b/Eawag/MSBNK-Eawag-EQ01101101.txt new file mode 100644 index 0000000000..6b2c39373b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101101.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01101101 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-0402900000-229c21ba1e1365d241ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0865 C5H11N2O+ 2 115.0866 -0.74 + 203.0826 C6H13N5OS+ 2 203.0835 -4.68 + 328.0726 C14H13F3N3OS+ 4 328.0726 -0.11 + 425.1245 C19H20F3N4O2S+ 1 425.1254 -2.06 + 442.1521 C19H23F3N5O2S+ 1 442.1519 0.54 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 115.0865 101000584 524 + 203.0826 3319707.2 17 + 328.0726 54817332 284 + 425.1245 2008929 10 + 442.1521 192439024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101102.txt b/Eawag/MSBNK-Eawag-EQ01101102.txt new file mode 100644 index 0000000000..54eb9a3bc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101102.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01101102 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-246a7f74849455aa8453 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.95 + 202.0775 C11H9FN3+ 4 202.0775 -0.23 + 328.0725 C14H13F3N3OS+ 4 328.0726 -0.39 + 425.1246 C19H20F3N4O2S+ 1 425.1254 -1.77 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0651 9407969 43 + 202.0775 11913566 55 + 328.0725 215014144 999 + 425.1246 3806275.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101103.txt b/Eawag/MSBNK-Eawag-EQ01101103.txt new file mode 100644 index 0000000000..7ba3dc899a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101103.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01101103 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-1119000000-c598eddde4db4c17bb79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.63 + 115.0865 C5H11N2O+ 2 115.0866 -0.8 + 202.0776 C11H9FN3+ 4 202.0775 0.3 + 203.0835 C6H13N5OS+ 1 203.0835 -0.32 + 288.0602 C14H11FN3OS+ 5 288.0601 0.3 + 328.0725 C14H13F3N3OS+ 4 328.0726 -0.3 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0651 29275432 122 + 115.0865 41768324 174 + 202.0776 13621666 56 + 203.0835 3840304.5 16 + 288.0602 14803440 61 + 328.0725 239317616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101104.txt b/Eawag/MSBNK-Eawag-EQ01101104.txt new file mode 100644 index 0000000000..d3fea14ad2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101104.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01101104 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00bi-3197000000-c2c8ee23a22266112463 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.3 + 115.0865 C5H11N2O+ 2 115.0866 -0.8 + 202.0775 C11H9FN3+ 4 202.0775 -0.07 + 268.054 C14H10N3OS+ 4 268.0539 0.22 + 273.0367 C13H8FN3OS+ 5 273.0367 0.04 + 288.0601 C14H11FN3OS+ 5 288.0601 -0.02 + 328.0727 C19H14F2OS+ 4 328.0728 -0.26 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0651 37965304 401 + 115.0865 14798528 156 + 202.0775 12370563 130 + 268.054 14894285 157 + 273.0367 11036975 116 + 288.0601 70816896 749 + 328.0727 94419920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101105.txt b/Eawag/MSBNK-Eawag-EQ01101105.txt new file mode 100644 index 0000000000..0a59e04602 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101105.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01101105 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-3091000000-e5e1f40b04bbfc0b8b0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.19 + 85.9694 C2NOS+ 1 85.9695 -0.9 + 115.0866 C5H11N2O+ 2 115.0866 0.26 + 167.0733 C12H9N+ 4 167.073 2.07 + 173.0292 C5H6FN4S+ 2 173.0292 0.39 + 200.0529 C12H10NS+ 3 200.0528 0.15 + 203.0833 C6H13N5OS+ 2 203.0835 -1 + 231.046 C11H10F3S+ 2 231.045 4.27 + 268.054 C14H10N3OS+ 4 268.0539 0.22 + 273.0367 C13H8FN3OS+ 5 273.0367 0.26 + 288.0602 C14H11FN3OS+ 5 288.0601 0.3 + 328.0729 C19H14F2OS+ 4 328.0728 0.3 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 70.0651 49768512 999 + 85.9694 1406056.5 28 + 115.0866 4450542.5 89 + 167.0733 1304266.4 26 + 173.0292 2386278 47 + 200.0529 1546255.1 31 + 203.0833 2747532 55 + 231.046 936003.1 18 + 268.054 30974568 621 + 273.0367 42512068 853 + 288.0602 44481560 892 + 328.0729 16190079 324 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101106.txt b/Eawag/MSBNK-Eawag-EQ01101106.txt new file mode 100644 index 0000000000..213aba2ec1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101106.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01101106 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-7590000000-43d1fe08532e89b87efc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.41 + 85.9697 C2NOS+ 1 85.9695 1.68 + 115.0867 C5H11N2O+ 2 115.0866 1.32 + 150.0373 C8H8NS+ 2 150.0372 0.49 + 154.0655 C11H8N+ 3 154.0651 2.28 + 167.0733 C12H9N+ 3 167.073 1.79 + 168.0811 C4H10F2N4O+ 3 168.0817 -3.82 + 172.0556 C6H6F2N4+ 4 172.0555 0.51 + 173.0292 C5H6FN4S+ 2 173.0292 0.12 + 185.0293 C11H7NS+ 2 185.0294 -0.29 + 188.053 C11H10NS+ 3 188.0528 0.56 + 200.0528 C12H10NS+ 3 200.0528 0 + 201.0827 C12H10FN2+ 5 201.0823 2.18 + 203.0199 C11H6FNS+ 3 203.0199 -0.48 + 203.0828 C6H13N5OS+ 2 203.0835 -3.63 + 205.0361 C11H8FNS+ 4 205.0356 2.3 + 213.0476 C7H8FN5S+ 4 213.0479 -1.39 + 268.0538 C14H10N3OS+ 3 268.0539 -0.35 + 273.0367 C13H8FN3OS+ 5 273.0367 0.04 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 70.0651 48671212 999 + 85.9697 1413408.6 29 + 115.0867 1713096.1 35 + 150.0373 855712.1 17 + 154.0655 1478210 30 + 167.0733 4210848.5 86 + 168.0811 1579409 32 + 172.0556 1488496.1 30 + 173.0292 8820352 181 + 185.0293 1553337.2 31 + 188.053 10830431 222 + 200.0528 1743244 35 + 201.0827 938396.7 19 + 203.0199 1278012.1 26 + 203.0828 3757527.8 77 + 205.0361 3037809 62 + 213.0476 1855012.2 38 + 268.0538 14454398 296 + 273.0367 30243398 620 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101107.txt b/Eawag/MSBNK-Eawag-EQ01101107.txt new file mode 100644 index 0000000000..3ecace5d00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101107.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ01101107 +RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11011 +CH$NAME: Alpelisib +CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C19H22F3N5O2S +CH$EXACT_MASS: 441.1446306 +CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F +CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) +CH$LINK: CAS 1217486-61-7 +CH$LINK: PUBCHEM CID:56649450 +CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29786158 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min +MS$FOCUSED_ION: BASE_PEAK 442.1515 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-5930000000-3ce074c9d8d8a9bd99b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.41 + 85.9697 C2NOS+ 1 85.9695 1.68 + 104.0494 C2H5FN4+ 2 104.0493 0.8 + 117.0576 C8H7N+ 2 117.0573 2.41 + 128.0495 C9H6N+ 2 128.0495 0.24 + 129.0572 C4H6FN4+ 3 129.0571 0.71 + 130.0646 C4H7FN4+ 3 130.0649 -2.23 + 139.0543 C11H7+ 2 139.0542 0.48 + 141.0572 C10H7N+ 3 141.0573 -0.37 + 143.0734 C10H9N+ 3 143.073 2.94 + 144.0811 C10H10N+ 3 144.0808 2.5 + 148.0555 C4H6F2N4+ 4 148.0555 0.13 + 154.0651 C11H8N+ 3 154.0651 0.1 + 155.0739 C3H9F2N4O+ 2 155.0739 -0.07 + 156.0809 C11H10N+ 2 156.0808 0.9 + 161.0474 C9H7NO2+ 3 161.0471 1.72 + 166.0657 C12H8N+ 4 166.0651 3.72 + 167.0729 C12H9N+ 3 167.073 -0.03 + 172.0219 C10H6NS+ 4 172.0215 2.06 + 172.0555 C6H6F2N4+ 4 172.0555 -0.02 + 178.012 C9H5FNS+ 2 178.0121 -0.5 + 186.0382 C3H8F2N4OS+ 2 186.0381 0.07 + 188.0529 C11H10NS+ 3 188.0528 0.16 + 192.0279 C5H6F2N4S+ 3 192.0276 1.5 + 202.0776 C11H9FN3+ 4 202.0775 0.45 + 203.0205 C11H6FNS+ 4 203.0199 2.61 + 203.0839 C6H13N5OS+ 3 203.0835 1.93 + 204.0284 C3H7F3N4OS+ 4 204.0287 -1.72 + 252.0226 C13H6N3OS+ 3 252.0226 -0.07 + 258.0703 C10H13FN3O2S+ 5 258.0707 -1.74 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 70.0651 36116236 999 + 85.9697 1621751.1 44 + 104.0494 1592544.9 44 + 117.0576 1182326 32 + 128.0495 1160856.6 32 + 129.0572 8199853.5 226 + 130.0646 2485944.8 68 + 139.0543 1128191.1 31 + 141.0572 897049.8 24 + 143.0734 1366143.8 37 + 144.0811 846246 23 + 148.0555 1255247.1 34 + 154.0651 5599928.5 154 + 155.0739 1858764.6 51 + 156.0809 1848300.1 51 + 161.0474 3262519.2 90 + 166.0657 2108653.2 58 + 167.0729 4822193 133 + 172.0219 863164 23 + 172.0555 4132919.8 114 + 178.012 9713461 268 + 186.0382 869700.7 24 + 188.0529 3961956.2 109 + 192.0279 1261477.4 34 + 202.0776 11904113 329 + 203.0205 1351883 37 + 203.0839 2560001.2 70 + 204.0284 3435982.5 95 + 252.0226 672591.3 18 + 258.0703 1590110 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101201.txt b/Eawag/MSBNK-Eawag-EQ01101201.txt new file mode 100644 index 0000000000..4503b17327 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01101201 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0010900000-97a8a86ced0923f73150 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0775 C16H10+ 1 202.0777 -0.99 + 203.0835 C8H12FN2O3+ 1 203.0826 3.96 + 416.2197 C25H29F3NO+ 2 416.2196 0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 202.0775 3216698.2 150 + 203.0835 1051092.1 49 + 416.2197 21289784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101202.txt b/Eawag/MSBNK-Eawag-EQ01101202.txt new file mode 100644 index 0000000000..4f57c8a338 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101202.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01101202 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0321900000-d2b88aa35216a0e33993 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.0417 C8H6F3+ 1 159.0416 0.37 + 160.112 C11H14N+ 1 160.1121 -0.68 + 178.1225 C11H16NO+ 1 178.1226 -0.74 + 202.0776 C16H10+ 1 202.0777 -0.31 + 203.0834 C8H12FN2O3+ 1 203.0826 3.66 + 239.1041 C14H14F3+ 1 239.1042 -0.63 + 241.1198 C14H16F3+ 1 241.1199 -0.34 + 348.1574 C20H21F3NO+ 2 348.157 1.35 + 386.2214 C25H29F3+ 1 386.2216 -0.47 + 416.2198 C25H29F3NO+ 2 416.2196 0.53 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 159.0417 1048256.9 27 + 160.112 5018350 131 + 178.1225 8020155.5 209 + 202.0776 2952895 77 + 203.0834 825379.1 21 + 239.1041 5189100 135 + 241.1198 2903919.5 75 + 348.1574 6161191.5 160 + 386.2214 1522321.8 39 + 416.2198 38247236 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101203.txt b/Eawag/MSBNK-Eawag-EQ01101203.txt new file mode 100644 index 0000000000..d2787463c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101203.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01101203 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0930000000-bc54e1efb82da5e17c32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.06 + 81.0698 C6H9+ 1 81.0699 -1.06 + 91.0542 C7H7+ 1 91.0542 -0.5 + 119.0854 C9H11+ 1 119.0855 -1.24 + 146.06 C9H8NO+ 1 146.06 -0.39 + 159.0414 C8H6F3+ 1 159.0416 -1.07 + 160.0763 C10H10NO+ 2 160.0757 3.76 + 160.112 C11H14N+ 1 160.1121 -0.68 + 173.0571 C9H8F3+ 1 173.0573 -0.93 + 178.1224 C11H16NO+ 1 178.1226 -1.08 + 185.0568 C10H8F3+ 1 185.0573 -2.25 + 202.0777 C16H10+ 1 202.0777 -0.16 + 203.0829 C8H12FN2O3+ 1 203.0826 1.11 + 211.0726 C12H10F3+ 1 211.0729 -1.28 + 239.1039 C14H14F3+ 1 239.1042 -1.14 + 241.1197 C14H16F3+ 1 241.1199 -0.72 + 348.1575 C20H21F3NO+ 2 348.157 1.61 + 371.1986 C24H26F3+ 1 371.1981 1.33 + 386.223 C25H29F3+ 2 386.2216 3.56 + 416.2194 C25H29F3NO+ 2 416.2196 -0.49 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 69.0699 1231070.2 43 + 81.0698 2556850.2 90 + 91.0542 350356.2 12 + 119.0854 1517241.2 53 + 146.06 2488816.8 88 + 159.0414 28200990 999 + 160.0763 883391 31 + 160.112 7633212 270 + 173.0571 3214775.5 113 + 178.1224 4651996.5 164 + 185.0568 630063.3 22 + 202.0777 3810630.5 134 + 203.0829 963310.9 34 + 211.0726 826511.1 29 + 239.1039 3799869 134 + 241.1197 8821635 312 + 348.1575 1708940.6 60 + 371.1986 1966604.8 69 + 386.223 1227816.5 43 + 416.2194 1201148 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101204.txt b/Eawag/MSBNK-Eawag-EQ01101204.txt new file mode 100644 index 0000000000..15da05fa99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101204.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01101204 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-b69b6e50a2ff8ea7c2dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.16 + 81.0699 C6H9+ 1 81.0699 -0.02 + 91.0542 C7H7+ 1 91.0542 -0.75 + 117.0702 C9H9+ 1 117.0699 3.11 + 119.0855 C9H11+ 1 119.0855 0.04 + 146.06 C9H8NO+ 1 146.06 0.03 + 159.0415 C8H6F3+ 1 159.0416 -0.69 + 160.0756 C10H10NO+ 1 160.0757 -0.82 + 160.112 C11H14N+ 1 160.1121 -0.68 + 173.0572 C9H8F3+ 1 173.0573 -0.49 + 178.1226 C11H16NO+ 1 178.1226 -0.05 + 185.057 C10H8F3+ 1 185.0573 -1.42 + 202.0777 C16H10+ 1 202.0777 0.22 + 203.0832 C8H12FN2O3+ 1 203.0826 2.76 + 241.1198 C14H16F3+ 1 241.1199 -0.09 + 371.1983 C24H26F3+ 1 371.1981 0.43 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 69.0699 1430350.5 29 + 81.0699 2526635.2 52 + 91.0542 1363650.1 28 + 117.0702 605737.8 12 + 119.0855 1330228.6 27 + 146.06 4326434.5 90 + 159.0415 47641148 999 + 160.0756 1167011 24 + 160.112 2435216 51 + 173.0572 3230441.2 67 + 178.1226 1045403.9 21 + 185.057 805213.7 16 + 202.0777 3954531.2 82 + 203.0832 1051981.5 22 + 241.1198 675362.2 14 + 371.1983 873591.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101205.txt b/Eawag/MSBNK-Eawag-EQ01101205.txt new file mode 100644 index 0000000000..751962ed0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101205.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01101205 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-de528b938e592a03226f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0697 C5H9+ 1 69.0699 -2.38 + 79.0542 C6H7+ 1 79.0542 0.22 + 81.0699 C6H9+ 1 81.0699 -0.12 + 91.0542 C7H7+ 1 91.0542 -0.75 + 109.0448 C7H6F+ 1 109.0448 -0.42 + 117.0698 C9H9+ 1 117.0699 -0.35 + 118.0649 C8H8N+ 1 118.0651 -1.61 + 119.0856 C9H11+ 1 119.0855 1 + 146.0599 C9H8NO+ 1 146.06 -0.81 + 153.0508 C9H7F2+ 1 153.051 -1.33 + 159.0415 C8H6F3+ 1 159.0416 -0.88 + 160.0757 C10H10NO+ 1 160.0757 0.04 + 160.1115 C11H14N+ 1 160.1121 -3.44 + 173.0573 C9H8F3+ 1 173.0573 0.48 + 202.0776 C16H10+ 1 202.0777 -0.61 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 69.0697 1234571.6 22 + 79.0542 721360.1 13 + 81.0699 2041780.1 37 + 91.0542 2483727.8 45 + 109.0448 1481308.5 26 + 117.0698 1245570.9 22 + 118.0649 815559.1 14 + 119.0856 698801.3 12 + 146.0599 4131318.8 74 + 153.0508 637472.4 11 + 159.0415 55125720 999 + 160.0757 1073401.1 19 + 160.1115 651261.1 11 + 173.0573 2138069 38 + 202.0776 3675502.8 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101206.txt b/Eawag/MSBNK-Eawag-EQ01101206.txt new file mode 100644 index 0000000000..ecbff62477 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101206.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01101206 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-bc895089432616597786 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -1.38 + 79.0541 C6H7+ 1 79.0542 -1.33 + 81.07 C6H9+ 1 81.0699 0.92 + 91.0542 C7H7+ 1 91.0542 -0.25 + 105.0698 C8H9+ 1 105.0699 -0.41 + 109.0448 C7H6F+ 1 109.0448 -0.35 + 117.07 C9H9+ 1 117.0699 0.63 + 118.0651 C8H8N+ 1 118.0651 -0.19 + 133.0447 C9H6F+ 1 133.0448 -0.46 + 139.0354 C8H5F2+ 1 139.0354 -0.19 + 146.0601 C9H8NO+ 1 146.06 0.34 + 153.0511 C9H7F2+ 1 153.051 0.27 + 159.0415 C8H6F3+ 1 159.0416 -0.97 + 160.0751 C10H10NO+ 1 160.0757 -3.77 + 202.0777 C16H10+ 1 202.0777 0.07 + 203.0837 C8H12FN2O3+ 1 203.0826 4.94 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 69.0698 782156.1 20 + 79.0541 764002.3 20 + 81.07 1032665.3 27 + 91.0542 2524286.8 66 + 105.0698 503881.7 13 + 109.0448 6894216.5 181 + 117.07 758368.6 19 + 118.0651 1480974.4 38 + 133.0447 1052512.1 27 + 139.0354 1043552.2 27 + 146.0601 2014000.2 52 + 153.0511 518165.3 13 + 159.0415 37982168 999 + 160.0751 442343.1 11 + 202.0777 3857713 101 + 203.0837 963964.8 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101207.txt b/Eawag/MSBNK-Eawag-EQ01101207.txt new file mode 100644 index 0000000000..8b383de860 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101207.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01101207 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-f4017d48c2030cdc66aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.84 + 69.0698 C5H9+ 1 69.0699 -1.05 + 77.0386 C6H5+ 1 77.0386 -0.12 + 78.0464 C6H6+ 1 78.0464 0.1 + 79.054 C6H7+ 1 79.0542 -2.68 + 81.0698 C6H9+ 1 81.0699 -0.96 + 83.0291 C5H4F+ 1 83.0292 -0.99 + 89.0384 C7H5+ 1 89.0386 -1.85 + 90.0465 C7H6+ 1 90.0464 1.33 + 91.0542 C7H7+ 1 91.0542 -0.67 + 95.0492 C6H7O+ 1 95.0491 0.16 + 99.0228 C8H3+ 1 99.0229 -1.52 + 105.0448 C6H5N2+ 1 105.0447 0.59 + 105.0699 C8H9+ 1 105.0699 0.61 + 109.0448 C7H6F+ 1 109.0448 -0.49 + 115.054 C9H7+ 1 115.0542 -1.81 + 117.0699 C9H9+ 1 117.0699 0.24 + 118.065 C8H8N+ 1 118.0651 -0.9 + 119.029 C8H4F+ 1 119.0292 -1.19 + 127.0351 C7H5F2+ 1 127.0354 -2.25 + 133.0445 C9H6F+ 1 133.0448 -2.52 + 137.0394 C8H6FO+ 1 137.0397 -2.29 + 139.0353 C8H5F2+ 1 139.0354 -0.3 + 146.0599 C9H8NO+ 1 146.06 -0.91 + 147.0352 C8H4FN2+ 1 147.0353 -0.69 + 159.0415 C8H6F3+ 1 159.0416 -0.78 + 202.0776 C16H10+ 1 202.0777 -0.46 + 203.0832 C8H12FN2O3+ 1 203.0826 2.84 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 65.0385 679462.4 28 + 69.0698 251045.5 10 + 77.0386 749781.1 31 + 78.0464 302075.1 12 + 79.054 865187.2 36 + 81.0698 310121.1 12 + 83.0291 873051.9 36 + 89.0384 625802.2 26 + 90.0465 609275.8 25 + 91.0542 2382211.8 99 + 95.0492 742713.9 31 + 99.0228 553882.8 23 + 105.0448 394634 16 + 105.0699 359237.8 15 + 109.0448 23899394 999 + 115.054 892946.2 37 + 117.0699 268177.6 11 + 118.065 1355193.4 56 + 119.029 661362.2 27 + 127.0351 240958.8 10 + 133.0445 1124942.1 47 + 137.0394 287647.4 12 + 139.0353 1466019.9 61 + 146.0599 265173.6 11 + 147.0352 2311653.8 96 + 159.0415 12166770 508 + 202.0776 3505351.5 146 + 203.0832 1177796.9 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101208.txt b/Eawag/MSBNK-Eawag-EQ01101208.txt new file mode 100644 index 0000000000..fb456f61b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101208.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01101208 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-5900000000-ec2b2bad69594963eb6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1.76 + 59.0292 C3H4F+ 1 59.0292 -0.03 + 63.023 C5H3+ 1 63.0229 0.66 + 65.0386 C5H5+ 1 65.0386 -0.26 + 75.0229 C6H3+ 1 75.0229 -0.79 + 77.0022 C5HO+ 1 77.0022 -0.41 + 77.0386 C6H5+ 1 77.0386 0.87 + 78.0465 C6H6+ 1 78.0464 1.08 + 79.0543 C6H7+ 1 79.0542 0.7 + 83.0292 C5H4F+ 1 83.0292 0.11 + 89.0386 C7H5+ 1 89.0386 -0.14 + 90.0463 C7H6+ 1 90.0464 -1.04 + 91.0542 C7H7+ 1 91.0542 -0.5 + 93.0133 C6H2F+ 1 93.0135 -2.6 + 95.0491 C6H7O+ 1 95.0491 -0.49 + 98.015 C8H2+ 1 98.0151 -0.85 + 99.0229 C8H3+ 1 99.0229 -0.21 + 103.0542 C8H7+ 1 103.0542 0.03 + 105.0446 C6H5N2+ 1 105.0447 -1.01 + 109.0448 C7H6F+ 1 109.0448 -0.28 + 115.0542 C9H7+ 1 115.0542 -0.48 + 118.0652 C8H8N+ 1 118.0651 0.45 + 119.0291 C8H4F+ 1 119.0292 -0.17 + 127.0351 C7H5F2+ 1 127.0354 -2.55 + 128.062 C10H8+ 1 128.0621 -0.03 + 133.0449 C9H6F+ 1 133.0448 0.35 + 139.0353 C8H5F2+ 1 139.0354 -0.52 + 141.0253 C6H3F2N2+ 1 141.0259 -3.82 + 147.0354 C8H4FN2+ 1 147.0353 0.66 + 159.0416 C8H6F3+ 1 159.0416 -0.01 + 202.0779 C16H10+ 2 202.0777 0.9 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 57.0136 251919 11 + 59.0292 257418.3 11 + 63.023 763127.1 35 + 65.0386 1232908.1 57 + 75.0229 500991.2 23 + 77.0022 563248.6 26 + 77.0386 870279.4 40 + 78.0465 402413.7 18 + 79.0543 596240.6 27 + 83.0292 5395122 249 + 89.0386 2508454.8 116 + 90.0463 1022864.6 47 + 91.0542 1790467 82 + 93.0133 232454.4 10 + 95.0491 910856.6 42 + 98.015 342318.3 15 + 99.0229 2427158 112 + 103.0542 606378.3 28 + 105.0446 480914.2 22 + 109.0448 21597050 999 + 115.0542 1194501 55 + 118.0652 450505.3 20 + 119.0291 901658.1 41 + 127.0351 351010.3 16 + 128.062 246922.4 11 + 133.0449 689130.2 31 + 139.0353 600806.8 27 + 141.0253 366878.8 16 + 147.0354 1905782.5 88 + 159.0416 1548128.2 71 + 202.0779 3274332.2 151 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101209.txt b/Eawag/MSBNK-Eawag-EQ01101209.txt new file mode 100644 index 0000000000..d316f249cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101209.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01101209 +RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11012 +CH$NAME: Siponimod +CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C29H35F3N2O3 +CH$EXACT_MASS: 516.2599776 +CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O +CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) +CH$LINK: PUBCHEM CID:44599207 +CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34233595 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.993 min +MS$FOCUSED_ION: BASE_PEAK 517.267 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-9310000000-80ab2b7a54250bb0afbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 -0.25 + 59.0291 C3H4F+ 1 59.0292 -0.93 + 63.0229 C5H3+ 1 63.0229 -0.92 + 65.0386 C5H5+ 1 65.0386 -0.14 + 75.0229 C6H3+ 1 75.0229 -0.9 + 77.0022 C5HO+ 1 77.0022 0.28 + 77.0387 C6H5+ 1 77.0386 1.36 + 78.0464 C6H6+ 1 78.0464 0.39 + 83.0291 C5H4F+ 1 83.0292 -0.63 + 89.0385 C7H5+ 1 89.0386 -0.74 + 90.0463 C7H6+ 1 90.0464 -0.62 + 91.0541 C7H7+ 1 91.0542 -0.92 + 93.0134 C6H2F+ 1 93.0135 -1.13 + 95.049 C6H7O+ 1 95.0491 -1.85 + 98.0151 C8H2+ 1 98.0151 0.32 + 99.0229 C8H3+ 1 99.0229 -0.21 + 103.0543 C8H7+ 1 103.0542 0.99 + 105.0447 C6H5N2+ 1 105.0447 -0.14 + 109.0448 C7H6F+ 1 109.0448 -0.28 + 115.0542 C9H7+ 1 115.0542 0.18 + 119.0291 C8H4F+ 1 119.0292 -0.62 + 133.045 C9H6F+ 1 133.0448 1.26 + 141.0258 C6H3F2N2+ 1 141.0259 -0.47 + 147.0354 C8H4FN2+ 1 147.0353 0.86 + 202.0777 C16H10+ 1 202.0777 0.07 + 203.083 C8H12FN2O3+ 1 203.0826 1.56 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 57.0135 2010384.9 191 + 59.0291 912178.9 87 + 63.0229 2590498.8 247 + 65.0386 1782103.6 170 + 75.0229 811088.9 77 + 77.0022 590777.5 56 + 77.0387 728470.2 69 + 78.0464 282086.1 26 + 83.0291 10467389 999 + 89.0385 4724104.5 450 + 90.0463 829881.3 79 + 91.0541 1170303.2 111 + 93.0134 718332 68 + 95.049 835894.2 79 + 98.0151 1914538.8 182 + 99.0229 3865742.5 368 + 103.0543 214087.5 20 + 105.0447 349322 33 + 109.0448 10320152 984 + 115.0542 1570900 149 + 119.0291 459657.5 43 + 133.045 379739.8 36 + 141.0258 313842.1 29 + 147.0354 580173 55 + 202.0777 3508668.2 334 + 203.083 836982.2 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101401.txt b/Eawag/MSBNK-Eawag-EQ01101401.txt new file mode 100644 index 0000000000..74fca85933 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101401.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01101401 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0092000000-413b3889833fb5b38251 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.1011 C15H13+ 1 193.1012 -0.62 + 249.1271 C18H17O+ 1 249.1274 -1.07 + 266.1539 C18H20NO+ 1 266.1539 -0.03 + 320.1652 C21H22NO2+ 1 320.1645 2.02 + 348.1594 C22H22NO3+ 1 348.1594 0.08 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 193.1011 899127.9 16 + 249.1271 987711.4 18 + 266.1539 53541160 999 + 320.1652 786879.8 14 + 348.1594 15768480 294 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101402.txt b/Eawag/MSBNK-Eawag-EQ01101402.txt new file mode 100644 index 0000000000..3441255c06 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101402.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01101402 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0290000000-f1ffe4e12d2be3bb68a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0393 C4H6NO2+ 1 100.0393 -0.18 + 101.0234 C4H5O3+ 1 101.0233 1.27 + 165.07 C13H9+ 1 165.0699 0.72 + 167.0857 C13H11+ 1 167.0855 0.84 + 179.0852 C14H11+ 1 179.0855 -1.66 + 193.1012 C15H13+ 1 193.1012 0.17 + 205.1015 C16H13+ 1 205.1012 1.39 + 221.1325 C17H17+ 1 221.1325 0.03 + 231.1167 C18H15+ 1 231.1168 -0.67 + 249.1274 C18H17O+ 1 249.1274 0.15 + 266.1539 C18H20NO+ 1 266.1539 -0.14 + 320.1645 C21H22NO2+ 1 320.1645 0.11 + 348.1596 C22H22NO3+ 1 348.1594 0.43 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 100.0393 1214457.1 15 + 101.0234 1067573.4 13 + 165.07 2935893 36 + 167.0857 2565150.5 32 + 179.0852 1284139.2 16 + 193.1012 16381072 206 + 205.1015 1394143.6 17 + 221.1325 8305467 104 + 231.1167 2007988.1 25 + 249.1274 3642342.8 45 + 266.1539 79410000 999 + 320.1645 4437993 55 + 348.1596 1838426.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101403.txt b/Eawag/MSBNK-Eawag-EQ01101403.txt new file mode 100644 index 0000000000..7788b11bbb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101403.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01101403 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-0930000000-8fc4c48d74b2177a3fd2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0336 C4H5O+ 1 69.0335 1.14 + 69.0699 C5H9+ 1 69.0699 0.8 + 73.0283 C3H5O2+ 1 73.0284 -1.86 + 98.0601 C5H8NO+ 1 98.06 0.68 + 100.0393 C4H6NO2+ 1 100.0393 -0.41 + 101.0235 C4H5O3+ 1 101.0233 1.5 + 165.0699 C13H9+ 1 165.0699 0.07 + 167.0855 C13H11+ 1 167.0855 -0.26 + 178.0776 C14H10+ 1 178.0777 -0.47 + 179.0855 C14H11+ 1 179.0855 -0.38 + 193.1012 C15H13+ 1 193.1012 0.25 + 205.1015 C16H13+ 1 205.1012 1.39 + 221.1324 C17H17+ 1 221.1325 -0.31 + 231.1173 C18H15+ 1 231.1168 1.97 + 249.1265 C18H17O+ 1 249.1274 -3.7 + 266.1539 C18H20NO+ 1 266.1539 -0.14 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 69.0336 764578.2 18 + 69.0699 1818238.2 44 + 73.0283 491253.8 12 + 98.0601 2399834.2 58 + 100.0393 1154392.5 28 + 101.0235 1356351.6 33 + 165.0699 7403736 181 + 167.0855 8646672 212 + 178.0776 4527158.5 111 + 179.0855 4807031 117 + 193.1012 40740392 999 + 205.1015 1100204.6 26 + 221.1324 5589060 137 + 231.1173 706009.9 17 + 249.1265 752259.4 18 + 266.1539 20562740 504 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101404.txt b/Eawag/MSBNK-Eawag-EQ01101404.txt new file mode 100644 index 0000000000..9638727fdb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101404.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01101404 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00mo-0900000000-d47a39b7e20909b88aa8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 0.37 + 69.0699 C5H9+ 1 69.0699 0.14 + 73.0284 C3H5O2+ 1 73.0284 0.12 + 98.0601 C5H8NO+ 1 98.06 0.6 + 101.0233 C4H5O3+ 1 101.0233 -0.54 + 165.0699 C13H9+ 1 165.0699 0.16 + 167.0855 C13H11+ 1 167.0855 -0.17 + 178.0776 C14H10+ 1 178.0777 -0.3 + 179.0854 C14H11+ 1 179.0855 -0.46 + 191.086 C15H11+ 1 191.0855 2.39 + 193.1012 C15H13+ 1 193.1012 0.25 + 266.1539 C18H20NO+ 1 266.1539 -0.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 69.0335 710328.1 24 + 69.0699 1636116.1 55 + 73.0284 823911.9 28 + 98.0601 2970325.5 100 + 101.0233 949543 32 + 165.0699 11721615 398 + 167.0855 11710782 398 + 178.0776 23526772 799 + 179.0854 5849675 198 + 191.086 778739.1 26 + 193.1012 29381724 999 + 266.1539 1747241.9 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101405.txt b/Eawag/MSBNK-Eawag-EQ01101405.txt new file mode 100644 index 0000000000..bd8adfaf6b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101405.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01101405 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00or-0900000000-7808f163202d3caca870 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.25 + 73.0285 C3H5O2+ 1 73.0284 0.75 + 98.0601 C5H8NO+ 1 98.06 0.53 + 115.0544 C9H7+ 1 115.0542 1.21 + 152.062 C12H8+ 1 152.0621 -0.4 + 165.07 C13H9+ 1 165.0699 0.53 + 166.0775 C13H10+ 1 166.0777 -1.19 + 167.0855 C13H11+ 1 167.0855 0.01 + 177.0697 C14H9+ 1 177.0699 -1.08 + 178.0776 C14H10+ 1 178.0777 -0.3 + 179.0853 C14H11+ 1 179.0855 -1.15 + 191.0856 C15H11+ 1 191.0855 0.31 + 192.0932 C15H12+ 1 192.0934 -1.03 + 193.1013 C15H13+ 1 193.1012 0.81 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 69.0699 1079812.6 25 + 73.0285 1062706.9 25 + 98.0601 1753657.4 42 + 115.0544 793354.4 19 + 152.062 1226654 29 + 165.07 13561850 325 + 166.0775 585544.2 14 + 167.0855 11689658 280 + 177.0697 920510.8 22 + 178.0776 41651992 999 + 179.0853 3594764 86 + 191.0856 1519995 36 + 192.0932 1543919.5 37 + 193.1013 9270644 222 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101406.txt b/Eawag/MSBNK-Eawag-EQ01101406.txt new file mode 100644 index 0000000000..0297d5b121 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101406.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01101406 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-967a2a25adb951bb1927 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0284 C3H5O2+ 1 73.0284 0.33 + 91.0543 C7H7+ 1 91.0542 1.33 + 115.0541 C9H7+ 1 115.0542 -0.91 + 141.0698 C11H9+ 1 141.0699 -0.19 + 152.0622 C12H8+ 1 152.0621 1.01 + 165.07 C13H9+ 1 165.0699 0.53 + 166.0778 C13H10+ 1 166.0777 0.64 + 167.0855 C13H11+ 1 167.0855 -0.08 + 176.0623 C14H8+ 1 176.0621 1.67 + 177.0699 C14H9+ 1 177.0699 -0.05 + 178.0777 C14H10+ 1 178.0777 -0.21 + 179.0856 C14H11+ 1 179.0855 0.13 + 191.0858 C15H11+ 1 191.0855 1.27 + 192.0934 C15H12+ 1 192.0934 0.48 + 193.1017 C15H13+ 1 193.1012 2.94 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 73.0284 839585.3 16 + 91.0543 1373574.2 27 + 115.0541 1368993.5 27 + 141.0698 503944.7 10 + 152.0622 3743221.2 75 + 165.07 16406919 329 + 166.0778 1236265.8 24 + 167.0855 7737048 155 + 176.0623 678560.8 13 + 177.0699 1369798.2 27 + 178.0777 49675528 999 + 179.0856 1524460 30 + 191.0858 2366535.2 47 + 192.0934 1480373 29 + 193.1017 1613114.5 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101407.txt b/Eawag/MSBNK-Eawag-EQ01101407.txt new file mode 100644 index 0000000000..2157c2b8e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101407.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01101407 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.997 min +MS$FOCUSED_ION: BASE_PEAK 412.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00or-0900000000-3e6325c34b9a600c6772 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.66 + 115.0543 C9H7+ 1 115.0542 0.48 + 141.0703 C11H9+ 1 141.0699 2.73 + 152.0621 C12H8+ 1 152.0621 0.21 + 165.0699 C13H9+ 1 165.0699 0.26 + 166.0782 C13H10+ 1 166.0777 2.76 + 167.0858 C13H11+ 1 167.0855 1.38 + 176.0622 C14H8+ 1 176.0621 0.63 + 177.0699 C14H9+ 1 177.0699 0.38 + 178.0776 C14H10+ 1 178.0777 -0.47 + 191.0855 C15H11+ 1 191.0855 0.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 91.0543 2535663 80 + 115.0543 4355036.5 138 + 141.0703 986544.2 31 + 152.0621 11593225 368 + 165.0699 15883761 505 + 166.0782 695046.4 22 + 167.0858 860342.2 27 + 176.0622 2728698 86 + 177.0699 4354646 138 + 178.0776 31421164 999 + 191.0855 2723636.5 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101451.txt b/Eawag/MSBNK-Eawag-EQ01101451.txt new file mode 100644 index 0000000000..6719727c02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101451.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01101451 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9001000000-2768ac35efb36977eab2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0248 C4H4NO2- 1 98.0248 0.6 + 99.0088 C4H3O3- 1 99.0088 0.03 + 116.0352 C4H6NO3- 1 116.0353 -0.7 + 167.0863 C13H11- 1 167.0866 -2.05 + 264.1393 C18H18NO- 1 264.1394 -0.22 + 392.1865 C24H26NO4- 1 392.1867 -0.64 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 98.0248 2328341.2 96 + 99.0088 24052306 999 + 116.0352 356737.8 14 + 167.0863 2194597 91 + 264.1393 2007382.6 83 + 392.1865 3049962 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101452.txt b/Eawag/MSBNK-Eawag-EQ01101452.txt new file mode 100644 index 0000000000..e51a132fe6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101452.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01101452 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kb-9400000000-23da27205176fe799930 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0454 C3H6NO- 1 72.0455 -0.54 + 96.0455 C5H6NO- 1 96.0455 0.44 + 98.0248 C4H4NO2- 1 98.0248 0.21 + 99.0088 C4H3O3- 1 99.0088 -0.05 + 116.0353 C4H6NO3- 1 116.0353 -0.44 + 167.0865 C13H11- 1 167.0866 -0.58 + 264.1388 C18H18NO- 1 264.1394 -2.18 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.0454 705037.8 27 + 96.0455 560740.1 22 + 98.0248 12942081 508 + 99.0088 25405732 999 + 116.0353 948304 37 + 167.0865 19920694 783 + 264.1388 943033.6 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101453.txt b/Eawag/MSBNK-Eawag-EQ01101453.txt new file mode 100644 index 0000000000..c1e795bd84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101453.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01101453 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-8900000000-a5a09ae0c832ebfb3f61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0454 C3H6NO- 1 72.0455 -1.7 + 96.0456 C5H6NO- 1 96.0455 0.84 + 98.0248 C4H4NO2- 1 98.0248 0.29 + 99.0088 C4H3O3- 1 99.0088 0.18 + 167.0865 C13H11- 1 167.0866 -0.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0454 1162473.8 53 + 96.0456 508776.8 23 + 98.0248 8890394 407 + 99.0088 10822079 495 + 167.0865 21797660 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101454.txt b/Eawag/MSBNK-Eawag-EQ01101454.txt new file mode 100644 index 0000000000..4e37d51f57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101454.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01101454 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014j-8900000000-c567900af36103eb23d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -1.52 + 70.0298 C3H4NO- 1 70.0298 -0.76 + 71.0138 C3H3O2- 1 71.0139 -1.3 + 72.0454 C3H6NO- 1 72.0455 -1.6 + 96.0453 C5H6NO- 1 96.0455 -1.54 + 98.0248 C4H4NO2- 1 98.0248 0.13 + 99.0088 C4H3O3- 1 99.0088 0.49 + 167.0866 C13H11- 1 167.0866 -0.4 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0189 241881.7 19 + 70.0298 639858.1 51 + 71.0138 191178.6 15 + 72.0454 859910.8 68 + 96.0453 240968.8 19 + 98.0248 5728792 458 + 99.0088 3878724 310 + 167.0866 12483052 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101455.txt b/Eawag/MSBNK-Eawag-EQ01101455.txt new file mode 100644 index 0000000000..2d3b52bb70 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101455.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01101455 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kb-9600000000-8854a328bd5422953574 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0298 C3H4NO- 1 70.0298 0 + 72.0454 C3H6NO- 1 72.0455 -0.85 + 96.0456 C5H6NO- 1 96.0455 1.16 + 98.0248 C4H4NO2- 1 98.0248 0.21 + 99.0088 C4H3O3- 1 99.0088 0.49 + 167.0865 C13H11- 1 167.0866 -0.49 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0298 710431.9 158 + 72.0454 686413.8 153 + 96.0456 110006.2 24 + 98.0248 3768581.5 842 + 99.0088 1425354.9 318 + 167.0865 4470773 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101456.txt b/Eawag/MSBNK-Eawag-EQ01101456.txt new file mode 100644 index 0000000000..d9edeff526 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101456.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101456 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9200000000-80be2081178fe970cc95 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0248 C4H4NO2- 1 98.0248 0.29 + 99.0088 C4H3O3- 1 99.0088 0.49 + 167.0866 C13H11- 1 167.0866 -0.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 98.0248 2539945 999 + 99.0088 471477 185 + 167.0866 799849 314 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101457.txt b/Eawag/MSBNK-Eawag-EQ01101457.txt new file mode 100644 index 0000000000..7a7b368866 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101457.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01101457 +RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11014 +CH$NAME: Sacubitril +CH$NAME: AHU-377(Sacubitril) +CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C24H29NO5 +CH$EXACT_MASS: 411.204573 +CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O +CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) +CH$LINK: PUBCHEM CID:9811834 +CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 57876206 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min +MS$FOCUSED_ION: BASE_PEAK 410.1973 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-b6c1292b625cffa44dfb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0298 C3H4NO- 1 70.0298 -0.1 + 98.0247 C4H4NO2- 1 98.0248 -0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.0298 139419.4 196 + 98.0247 709304.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101751.txt b/Eawag/MSBNK-Eawag-EQ01101751.txt new file mode 100644 index 0000000000..400ae0789a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101751.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01101751 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1010900000-20cad38c827f5e07d376 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.33 + 78.986 CH3O2S- 1 78.9859 1.03 + 202.0512 C11H8NO3- 2 202.051 1.32 + 203.0464 C10H7N2O3- 2 203.0462 0.97 + 379.1303 C21H19N2O5- 1 379.1299 0.87 + 441.1129 C22H21N2O6S- 1 441.1126 0.79 + 459.1235 C22H23N2O7S- 1 459.1231 0.81 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.9624 1031152.6 13 + 78.986 9818732 128 + 202.0512 2687764.8 35 + 203.0464 10570924 137 + 379.1303 1109419.8 14 + 441.1129 3837711 50 + 459.1235 76567528 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101752.txt b/Eawag/MSBNK-Eawag-EQ01101752.txt new file mode 100644 index 0000000000..1c0e0895ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101752.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01101752 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-9151100000-91318740f66d751c1482 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.45 + 78.986 CH3O2S- 1 78.9859 0.93 + 93.0016 C2H5O2S- 1 93.0016 0.26 + 160.0404 C9H6NO2- 2 160.0404 0.23 + 161.0357 C8H5N2O2- 2 161.0357 0.58 + 203.0464 C10H7N2O3- 2 203.0462 0.74 + 212.0149 C9H8O4S- 2 212.0149 -0.08 + 333.088 C19H13N2O4- 2 333.0881 -0.36 + 379.1302 C21H19N2O5- 1 379.1299 0.79 + 399.1023 C20H19N2O5S- 1 399.102 0.59 + 441.1134 C22H21N2O6S- 1 441.1126 1.83 + 459.1235 C22H23N2O7S- 1 459.1231 0.74 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9624 7630411 229 + 78.986 33185776 999 + 93.0016 747110.4 22 + 160.0404 2612768.8 78 + 161.0357 3283204.2 98 + 203.0464 23196620 698 + 212.0149 380587.3 11 + 333.088 359063.7 10 + 379.1302 2963574.2 89 + 399.1023 3771641.2 113 + 441.1134 2928554.8 88 + 459.1235 2853615 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101753.txt b/Eawag/MSBNK-Eawag-EQ01101753.txt new file mode 100644 index 0000000000..c983a80ce1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101753.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01101753 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-9530000000-05260ea698f4dccc96dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.69 + 78.986 CH3O2S- 1 78.9859 0.84 + 93.0016 C2H5O2S- 1 93.0016 0.02 + 147.0456 C9H7O2- 1 147.0452 2.93 + 159.0563 C9H7N2O- 2 159.0564 -0.42 + 160.0279 C8H4N2O2- 2 160.0278 0.54 + 160.0404 C9H6NO2- 2 160.0404 -0.15 + 161.0357 C8H5N2O2- 2 161.0357 0.2 + 183.0567 C11H7N2O- 2 183.0564 1.45 + 185.0358 C4H11NO5S- 2 185.0363 -2.88 + 187.0151 C9H3N2O3- 2 187.0149 0.84 + 202.051 C11H8NO3- 2 202.051 -0.04 + 203.0464 C10H7N2O3- 2 203.0462 0.74 + 212.0149 C9H8O4S- 2 212.0149 0.28 + 229.062 C12H9N2O3- 2 229.0619 0.48 + 291.0778 C17H11N2O3- 2 291.0775 0.82 + 305.0931 C18H13N2O3- 2 305.0932 -0.12 + 333.0882 C19H13N2O4- 2 333.0881 0.46 + 335.0675 C18H11N2O5- 1 335.0673 0.31 + 399.1024 C20H19N2O5S- 1 399.102 0.89 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.9624 16214309 575 + 78.986 28123520 999 + 93.0016 3063159 108 + 147.0456 809989.2 28 + 159.0563 808410.2 28 + 160.0279 514949 18 + 160.0404 4755703 168 + 161.0357 17280852 613 + 183.0567 936405.6 33 + 185.0358 466888.3 16 + 187.0151 4821112 171 + 202.051 1127133.4 40 + 203.0464 14305545 508 + 212.0149 415985.2 14 + 229.062 387340.7 13 + 291.0778 1218095 43 + 305.0931 465076.2 16 + 333.0882 592691.4 21 + 335.0675 742761.3 26 + 399.1024 1366364.5 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101754.txt b/Eawag/MSBNK-Eawag-EQ01101754.txt new file mode 100644 index 0000000000..7a78349dca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101754.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01101754 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9710000000-8ed77c28adaf6e4e53f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.63 + 77.9782 CH2O2S- 1 77.9781 1.77 + 78.986 CH3O2S- 1 78.9859 1.13 + 79.9575 O3S- 1 79.9574 2.13 + 93.0016 C2H5O2S- 1 93.0016 0.75 + 132.0456 C8H6NO- 2 132.0455 1.08 + 160.0278 C8H4N2O2- 2 160.0278 -0.13 + 160.0407 C9H6NO2- 2 160.0404 1.66 + 161.0357 C8H5N2O2- 2 161.0357 0.48 + 183.0566 C11H7N2O- 2 183.0564 1.11 + 185.0359 C4H11NO5S- 2 185.0363 -2.55 + 187.0151 C9H3N2O3- 2 187.0149 1 + 201.0305 C10H5N2O3- 2 201.0306 -0.49 + 203.0464 C10H7N2O3- 2 203.0462 0.74 + 291.0771 C17H11N2O3- 2 291.0775 -1.38 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.9624 22207560 969 + 77.9782 400175.7 17 + 78.986 16823798 734 + 79.9575 677470.8 29 + 93.0016 3539087.8 154 + 132.0456 654775.5 28 + 160.0278 894069.8 39 + 160.0407 3347396.8 146 + 161.0357 22875576 999 + 183.0566 766042.4 33 + 185.0359 427096.6 18 + 187.0151 7999600.5 349 + 201.0305 437976.2 19 + 203.0464 3629631.2 158 + 291.0771 843398.4 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101755.txt b/Eawag/MSBNK-Eawag-EQ01101755.txt new file mode 100644 index 0000000000..f7b64764da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101755.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01101755 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9800000000-e2ad3aef9db473182cde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.45 + 77.9783 CH2O2S- 1 77.9781 2.16 + 78.986 CH3O2S- 1 78.9859 1.13 + 79.9575 O3S- 1 79.9574 1.46 + 93.0016 C2H5O2S- 1 93.0016 0.43 + 117.0461 C7H5N2- 2 117.0458 2.42 + 118.0296 C7H4NO- 1 118.0298 -1.68 + 132.0214 C8H4O2- 2 132.0217 -1.89 + 132.0457 C8H6NO- 2 132.0455 1.42 + 147.0451 C9H7O2- 2 147.0452 -0.29 + 149.0244 C8H5O3- 2 149.0244 -0.03 + 160.0405 C9H6NO2- 2 160.0404 0.9 + 161.0357 C8H5N2O2- 2 161.0357 0.48 + 183.0567 C11H7N2O- 2 183.0564 1.45 + 185.0356 C4H11NO5S- 2 185.0363 -4.12 + 187.0151 C9H3N2O3- 2 187.0149 1.09 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 63.9624 18936452 999 + 77.9783 496461.3 26 + 78.986 7251211 382 + 79.9575 1039826.8 54 + 93.0016 2394535 126 + 117.0461 564683.2 29 + 118.0296 295073.2 15 + 132.0214 253647.8 13 + 132.0457 972672.3 51 + 147.0451 204663.4 10 + 149.0244 273587.3 14 + 160.0405 2404253 126 + 161.0357 15899215 838 + 183.0567 248127 13 + 185.0356 246422 13 + 187.0151 6174421.5 325 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101756.txt b/Eawag/MSBNK-Eawag-EQ01101756.txt new file mode 100644 index 0000000000..2fb81b13fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101756.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01101756 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9500000000-389ba01f278146aa956a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.39 + 77.9782 CH2O2S- 1 77.9781 1.87 + 78.986 CH3O2S- 1 78.9859 1.13 + 79.9573 O3S- 1 79.9574 -0.26 + 93.0016 C2H5O2S- 1 93.0016 0.67 + 117.0459 C7H5N2- 2 117.0458 0.92 + 132.0455 C8H6NO- 2 132.0455 0.38 + 149.0245 C8H5O3- 2 149.0244 0.59 + 159.0562 C9H7N2O- 1 159.0564 -1.19 + 160.0403 C9H6NO2- 1 160.0404 -0.91 + 161.0357 C8H5N2O2- 2 161.0357 0.48 + 187.0152 C9H3N2O3- 2 187.0149 1.41 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9624 20863870 999 + 77.9782 622201.6 29 + 78.986 4491839.5 215 + 79.9573 1195942 57 + 93.0016 1720568.1 82 + 117.0459 911809.9 43 + 132.0455 1239976.4 59 + 149.0245 277786.8 13 + 159.0562 617439.7 29 + 160.0403 1932528.1 92 + 161.0357 9990197 478 + 187.0152 3664137.8 175 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101757.txt b/Eawag/MSBNK-Eawag-EQ01101757.txt new file mode 100644 index 0000000000..8fc42198d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101757.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01101757 +RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11017 +CH$NAME: Apremilast +CH$NAME: Apremilast, (+/-)- +CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H24N2O7S +CH$EXACT_MASS: 460.1304221 +CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC +CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) +CH$LINK: CAS 608141-41-9 +CH$LINK: PUBCHEM CID:11561674 +CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8327223 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min +MS$FOCUSED_ION: BASE_PEAK 459.1239 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-d65250e709785df2b6f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.57 + 78.986 CH3O2S- 1 78.9859 1.51 + 79.9574 O3S- 1 79.9574 0.31 + 93.0018 C2H5O2S- 1 93.0016 1.9 + 161.0359 C8H5N2O2- 2 161.0357 1.43 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.9624 19238454 999 + 78.986 975621.4 50 + 79.9574 958586 49 + 93.0018 424777.5 22 + 161.0359 1534746.5 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101801.txt b/Eawag/MSBNK-Eawag-EQ01101801.txt new file mode 100644 index 0000000000..c7c996cc01 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101801.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01101801 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0003900000-fb0ad7145f49e66292ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0285 C4H5O2+ 1 85.0284 0.77 + 301.0706 C16H13O6+ 1 301.0707 -0.21 + 463.1236 C22H23O11+ 1 463.1235 0.23 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 85.0285 687224.3 14 + 301.0706 19489656 407 + 463.1236 47816280 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101802.txt b/Eawag/MSBNK-Eawag-EQ01101802.txt new file mode 100644 index 0000000000..1592e6f289 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101802.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01101802 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0009000000-82af9dd5fe15d98e2e92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0492 C4H7O+ 1 71.0491 0.33 + 85.0285 C4H5O2+ 1 85.0284 1.03 + 301.0708 C16H13O6+ 1 301.0707 0.5 + 463.123 C22H23O11+ 1 463.1235 -1.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.0492 1536346.5 23 + 85.0285 1783685 26 + 301.0708 66118356 999 + 463.123 746714.1 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101803.txt b/Eawag/MSBNK-Eawag-EQ01101803.txt new file mode 100644 index 0000000000..941e53910c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101803.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01101803 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0019000000-28730f83d42af8c8d5a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0285 C4H5O2+ 1 85.0284 1.12 + 286.0473 C15H10O6+ 1 286.0472 0.5 + 301.0708 C16H13O6+ 1 301.0707 0.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 85.0285 1366883.8 25 + 286.0473 10116151 189 + 301.0708 53271784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101804.txt b/Eawag/MSBNK-Eawag-EQ01101804.txt new file mode 100644 index 0000000000..b5cc0270e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101804.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01101804 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f79-0093000000-e507decdd725a053ee4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0491 C4H7O+ 1 71.0491 0.11 + 85.0285 C4H5O2+ 1 85.0284 0.77 + 153.0182 C7H5O4+ 1 153.0182 -0.53 + 258.0523 C14H10O5+ 1 258.0523 0.2 + 286.0473 C15H10O6+ 1 286.0472 0.5 + 301.0708 C16H13O6+ 1 301.0707 0.5 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.0491 938943.9 26 + 85.0285 769965.2 21 + 153.0182 497933 14 + 258.0523 10879836 309 + 286.0473 35124700 999 + 301.0708 17945104 510 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101805.txt b/Eawag/MSBNK-Eawag-EQ01101805.txt new file mode 100644 index 0000000000..6592bc6f3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101805.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01101805 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4r-0090000000-59ed33b26451fe446aef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0493 C4H7O+ 1 71.0491 1.62 + 85.0285 C4H5O2+ 1 85.0284 0.77 + 153.0183 C7H5O4+ 1 153.0182 0.17 + 229.0497 C13H9O4+ 1 229.0495 0.83 + 257.0448 C14H9O5+ 1 257.0444 1.55 + 258.0524 C14H10O5+ 1 258.0523 0.43 + 286.0473 C15H10O6+ 1 286.0472 0.5 + 301.0711 C16H13O6+ 1 301.0707 1.51 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 71.0493 557530.8 17 + 85.0285 357059.3 11 + 153.0183 1640759.4 52 + 229.0497 2658163.2 84 + 257.0448 1062570 33 + 258.0524 31440272 999 + 286.0473 18801068 597 + 301.0711 1646252.5 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101806.txt b/Eawag/MSBNK-Eawag-EQ01101806.txt new file mode 100644 index 0000000000..3c10504529 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101806.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01101806 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0190000000-5c4033c6dc108e4b0f21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9971 C3HO2+ 1 68.9971 -0.29 + 71.0492 C4H7O+ 1 71.0491 1.51 + 78.0462 C6H6+ 1 78.0464 -2.32 + 106.0414 C7H6O+ 1 106.0413 1.07 + 153.0183 C7H5O4+ 1 153.0182 0.67 + 201.0544 C12H9O3+ 1 201.0546 -1.33 + 203.0341 C11H7O4+ 1 203.0339 0.95 + 213.0544 C13H9O3+ 1 213.0546 -1.14 + 229.0497 C13H9O4+ 1 229.0495 0.63 + 257.0446 C14H9O5+ 1 257.0444 0.48 + 258.0524 C14H10O5+ 1 258.0523 0.43 + 286.0474 C15H10O6+ 1 286.0472 0.61 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.9971 384853.7 16 + 71.0492 408062.3 17 + 78.0462 271783 11 + 106.0414 290641.2 12 + 153.0183 5853364.5 245 + 201.0544 484568.4 20 + 203.0341 640791.4 26 + 213.0544 380229.8 15 + 229.0497 7872362 329 + 257.0446 3665110.8 153 + 258.0524 23858462 999 + 286.0474 2636905.5 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101807.txt b/Eawag/MSBNK-Eawag-EQ01101807.txt new file mode 100644 index 0000000000..afbacb47a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101807.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01101807 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min +MS$FOCUSED_ION: BASE_PEAK 609.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-3690000000-65d1385f63ca2a2140f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0179 C4H3O+ 1 67.0178 1.17 + 68.9972 C3HO2+ 1 68.9971 1.14 + 78.0464 C6H6+ 1 78.0464 0.32 + 106.0414 C7H6O+ 1 106.0413 0.85 + 153.0184 C7H5O4+ 1 153.0182 0.87 + 171.0289 C7H7O5+ 1 171.0288 0.61 + 203.0339 C11H7O4+ 1 203.0339 0.27 + 213.0548 C13H9O3+ 1 213.0546 0.94 + 229.0497 C13H9O4+ 1 229.0495 0.63 + 257.0445 C14H9O5+ 1 257.0444 0.36 + 258.0524 C14H10O5+ 1 258.0523 0.67 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 67.0179 1922749.9 179 + 68.9972 3391080.5 316 + 78.0464 1123820 104 + 106.0414 345350.5 32 + 153.0184 10715846 999 + 171.0289 336184.8 31 + 203.0339 5629682.5 524 + 213.0548 415486.8 38 + 229.0497 5877646 547 + 257.0445 2201240 205 + 258.0524 1762769.8 164 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101851.txt b/Eawag/MSBNK-Eawag-EQ01101851.txt new file mode 100644 index 0000000000..fb3e53f397 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101851.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01101851 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-bb3ccf24243e055cef5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 299.0558 C16H11O6- 1 299.0561 -0.91 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 299.0558 24539910 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101852.txt b/Eawag/MSBNK-Eawag-EQ01101852.txt new file mode 100644 index 0000000000..87dd7c4f84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101852.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101852 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-7bfbca5a2410e71b03cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 284.0323 C15H8O6- 1 284.0326 -1.12 + 299.0559 C16H11O6- 1 299.0561 -0.71 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 284.0323 6220780.5 130 + 299.0559 47585888 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101853.txt b/Eawag/MSBNK-Eawag-EQ01101853.txt new file mode 100644 index 0000000000..7dfbbba981 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101853.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01101853 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0090000000-12272ceb35490f6225fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 284.0325 C15H8O6- 1 284.0326 -0.48 + 299.0559 C16H11O6- 1 299.0561 -0.71 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 284.0325 40357508 999 + 299.0559 12635312 312 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101854.txt b/Eawag/MSBNK-Eawag-EQ01101854.txt new file mode 100644 index 0000000000..194fbaa849 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101854.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01101854 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0090000000-316677d3f0e7ef2b9106 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.014 C6H3O2- 1 107.0139 0.93 + 151.0035 C7H3O4- 1 151.0037 -0.89 + 255.0299 C14H7O5- 1 255.0299 -0.03 + 256.0377 C14H8O5- 1 256.0377 -0.14 + 283.0246 C15H7O6- 1 283.0248 -0.76 + 284.0325 C15H8O6- 1 284.0326 -0.48 + 299.0564 C16H11O6- 1 299.0561 0.83 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 107.014 397022.7 11 + 151.0035 809860.8 22 + 255.0299 816170 22 + 256.0377 1901715.9 53 + 283.0246 371971 10 + 284.0325 35781116 999 + 299.0564 514236.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101855.txt b/Eawag/MSBNK-Eawag-EQ01101855.txt new file mode 100644 index 0000000000..90e2d01c0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101855.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01101855 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1390000000-6af7150b1d484dd308f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0239 C5H3- 1 63.024 -1.76 + 65.0031 C4HO- 1 65.0033 -2.17 + 83.0138 C4H3O2- 1 83.0139 -0.45 + 107.0138 C6H3O2- 1 107.0139 -0.14 + 132.0215 C8H4O2- 1 132.0217 -1.08 + 133.0294 C8H5O2- 1 133.0295 -0.48 + 134.0373 C8H6O2- 1 134.0373 -0.24 + 148.0166 C8H4O3- 1 148.0166 0.23 + 151.0035 C7H3O4- 1 151.0037 -0.99 + 169.0142 C7H5O5- 1 169.0142 -0.44 + 183.0451 C12H7O2- 1 183.0452 -0.29 + 184.053 C12H8O2- 1 184.053 0.31 + 187.0401 C11H7O3- 1 187.0401 0.4 + 188.0479 C11H8O3- 1 188.0479 0.09 + 199.0404 C12H7O3- 1 199.0401 1.75 + 200.048 C12H8O3- 1 200.0479 0.76 + 211.0401 C13H7O3- 1 211.0401 0.36 + 227.0349 C13H7O4- 1 227.035 -0.53 + 239.0348 C14H7O4- 1 239.035 -0.63 + 255.0297 C14H7O5- 1 255.0299 -0.69 + 256.0376 C14H8O5- 1 256.0377 -0.5 + 283.0246 C15H7O6- 1 283.0248 -0.86 + 284.0325 C15H8O6- 1 284.0326 -0.37 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 63.0239 1552504.2 113 + 65.0031 790768.9 57 + 83.0138 1150619.4 84 + 107.0138 2317171.5 169 + 132.0215 187693.9 13 + 133.0294 830869.6 60 + 134.0373 1049448.6 76 + 148.0166 486812.9 35 + 151.0035 2366939.2 173 + 169.0142 419394.2 30 + 183.0451 620155.8 45 + 184.053 183547.6 13 + 187.0401 430659.8 31 + 188.0479 183890.6 13 + 199.0404 495698.8 36 + 200.048 576985.6 42 + 211.0401 948450.9 69 + 227.0349 2283196.8 167 + 239.0348 355662 26 + 255.0297 1653475.9 121 + 256.0376 2615200.8 191 + 283.0246 606043.5 44 + 284.0325 13624935 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101856.txt b/Eawag/MSBNK-Eawag-EQ01101856.txt new file mode 100644 index 0000000000..aeedf33208 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101856.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ01101856 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06si-9870000000-d9d732578a20e4e1bb05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0239 C5H3- 1 63.024 -1.64 + 65.0032 C4HO- 1 65.0033 -1.94 + 83.0138 C4H3O2- 1 83.0139 -0.09 + 107.0139 C6H3O2- 1 107.0139 0 + 123.0087 C6H3O3- 1 123.0088 -0.86 + 133.0295 C8H5O2- 1 133.0295 -0.25 + 148.0167 C8H4O3- 1 148.0166 0.54 + 149.9959 C7H2O4- 1 149.9959 0.58 + 151.0035 C7H3O4- 1 151.0037 -1.2 + 155.0502 C11H7O- 1 155.0502 -0.07 + 167.0503 C12H7O- 1 167.0502 0.65 + 174.0323 C10H6O3- 1 174.0322 0.52 + 183.0451 C12H7O2- 1 183.0452 -0.37 + 185.0248 C11H5O3- 1 185.0244 2.11 + 200.0477 C12H8O3- 1 200.0479 -0.76 + 210.0325 C13H6O3- 1 210.0322 1 + 211.04 C13H7O3- 1 211.0401 -0.14 + 227.0348 C13H7O4- 1 227.035 -0.6 + 239.0349 C14H7O4- 1 239.035 -0.44 + 255.0299 C14H7O5- 1 255.0299 -0.09 + 256.0378 C14H8O5- 1 256.0377 0.46 + 284.0326 C15H8O6- 1 284.0326 -0.16 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 63.0239 4263524.5 999 + 65.0032 2394043.2 560 + 83.0138 2316536.2 542 + 107.0139 2956965.2 692 + 123.0087 211482.3 49 + 133.0295 1689299.4 395 + 148.0167 327690 76 + 149.9959 209625.5 49 + 151.0035 1630289.2 381 + 155.0502 234987 55 + 167.0503 135789.2 31 + 174.0323 119469.4 27 + 183.0451 1043132.2 244 + 185.0248 202949.2 47 + 200.0477 249993.4 58 + 210.0325 87375.2 20 + 211.04 1084600 254 + 227.0348 2202104 515 + 239.0349 345644.8 80 + 255.0299 1397312.6 327 + 256.0378 719599.3 168 + 284.0326 1745481.6 408 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101857.txt b/Eawag/MSBNK-Eawag-EQ01101857.txt new file mode 100644 index 0000000000..528d4a19f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101857.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01101857 +RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11018 +CH$NAME: Diosmin +CH$NAME: Diosmetin-7-O-rutinoside +CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.1741203 +CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 +CH$LINK: CAS 520-27-4 +CH$LINK: CHEBI 176381 +CH$LINK: PUBCHEM CID:5281613 +CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min +MS$FOCUSED_ION: BASE_PEAK 607.167 +MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02u0-9300000000-d12b3971ab64c4fec329 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.024 C5H3- 1 63.024 -1.03 + 65.0032 C4HO- 1 65.0033 -1.23 + 83.0139 C4H3O2- 1 83.0139 0.56 + 107.0139 C6H3O2- 1 107.0139 0.22 + 132.0216 C8H4O2- 1 132.0217 -0.27 + 133.0295 C8H5O2- 1 133.0295 0.09 + 155.0503 C11H7O- 1 155.0502 0.23 + 157.0298 C10H5O2- 1 157.0295 1.93 + 171.0453 C11H7O2- 1 171.0452 0.99 + 182.0378 C12H6O2- 1 182.0373 2.38 + 183.0451 C12H7O2- 1 183.0452 -0.12 + 187.0402 C11H7O3- 1 187.0401 0.48 + 199.0399 C12H7O3- 1 199.0401 -0.63 + 211.0397 C13H7O3- 1 211.0401 -1.81 + 227.0346 C13H7O4- 1 227.035 -1.47 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.024 4734556.5 988 + 65.0032 4785177.5 999 + 83.0139 1288807 269 + 107.0139 589500.4 123 + 132.0216 638121.8 133 + 133.0295 1617302 337 + 155.0503 252973 52 + 157.0298 178355.6 37 + 171.0453 365751.9 76 + 182.0378 242214.9 50 + 183.0451 494868.5 103 + 187.0402 130117.5 27 + 199.0399 230413.7 48 + 211.0397 262500.3 54 + 227.0346 342770.8 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101951.txt b/Eawag/MSBNK-Eawag-EQ01101951.txt new file mode 100644 index 0000000000..2dfaace14d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101951.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01101951 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0190000000-cd7030981637f6b2da77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.042 C5H4N5O- 1 150.0421 -0.71 + 162.0421 C6H4N5O- 1 162.0421 -0.33 + 254.0895 C9H12N5O4- 1 254.0895 0.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 150.042 5820743 147 + 162.0421 1728129.6 43 + 254.0895 39321100 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101952.txt b/Eawag/MSBNK-Eawag-EQ01101952.txt new file mode 100644 index 0000000000..2a0ae62f1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101952.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01101952 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0960000000-b3ec3d59439bcac45645 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0202 C4H2N3O- 1 108.0203 -1.54 + 119.0364 C5H3N4- 1 119.0363 0.34 + 120.0204 C5H2N3O- 1 120.0203 0.27 + 133.0157 C5HN4O- 1 133.0156 0.91 + 150.0421 C5H4N5O- 1 150.0421 -0.41 + 162.0422 C6H4N5O- 1 162.0421 0.14 + 254.0896 C9H12N5O4- 1 254.0895 0.42 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 108.0202 361514.7 18 + 119.0364 813213.4 41 + 120.0204 306901.2 15 + 133.0157 962635.8 48 + 150.0421 17979810 906 + 162.0422 5388745.5 271 + 254.0896 19807714 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101953.txt b/Eawag/MSBNK-Eawag-EQ01101953.txt new file mode 100644 index 0000000000..86aa538f6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101953.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01101953 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-5de31dec34dfe22b4a73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -1.52 + 66.0096 C2N3- 1 66.0098 -1.92 + 92.0255 C4H2N3- 1 92.0254 0.99 + 108.0204 C4H2N3O- 1 108.0203 0.23 + 119.0363 C5H3N4- 1 119.0363 -0.05 + 120.0203 C5H2N3O- 1 120.0203 -0.55 + 133.0156 C5HN4O- 1 133.0156 0.22 + 150.0421 C5H4N5O- 1 150.0421 -0.41 + 162.0421 C6H4N5O- 1 162.0421 -0.05 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0144 415283 24 + 66.0096 1129268.9 65 + 92.0255 1663526.6 96 + 108.0204 1142407.6 66 + 119.0363 3103490.5 179 + 120.0203 908871.9 52 + 133.0156 3965069.2 229 + 150.0421 17268510 999 + 162.0421 4400143.5 254 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101954.txt b/Eawag/MSBNK-Eawag-EQ01101954.txt new file mode 100644 index 0000000000..24111beafb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101954.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01101954 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uyl-2900000000-c4df661a18a4bc5bc8ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.49 + 65.0144 C3HN2- 1 65.0145 -1.16 + 66.0097 C2N3- 1 66.0098 -1.22 + 67.0301 C3H3N2- 1 67.0302 -0.36 + 82.0411 C3H4N3- 1 82.0411 0.13 + 90.0098 C4N3- 1 90.0098 0.55 + 92.0255 C4H2N3- 1 92.0254 1.15 + 94.0411 C4H4N3- 1 94.0411 0.74 + 107.0364 C4H3N4- 1 107.0363 0.94 + 108.0204 C4H2N3O- 1 108.0203 0.65 + 119.0363 C5H3N4- 1 119.0363 0.02 + 120.0204 C5H2N3O- 1 120.0203 0.59 + 126.0309 C4H4N3O2- 1 126.0309 -0.18 + 133.0156 C5HN4O- 1 133.0156 0.34 + 135.0314 C5H3N4O- 1 135.0312 1.26 + 149.0343 C5H3N5O- 1 149.0343 0.16 + 150.0421 C5H4N5O- 1 150.0421 -0.21 + 162.042 C6H4N5O- 1 162.0421 -0.52 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 59.0138 147120.1 17 + 65.0144 1065561.2 128 + 66.0097 1495939 179 + 67.0301 358964.1 43 + 82.0411 267934.9 32 + 90.0098 144409.7 17 + 92.0255 4161400 500 + 94.0411 121299.1 14 + 107.0364 1075182.8 129 + 108.0204 2226352.8 267 + 119.0363 5146927 618 + 120.0204 949886.9 114 + 126.0309 1390836.4 167 + 133.0156 7901328 949 + 135.0314 632313.6 75 + 149.0343 383650.6 46 + 150.0421 8314203 999 + 162.042 1684241.5 202 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101955.txt b/Eawag/MSBNK-Eawag-EQ01101955.txt new file mode 100644 index 0000000000..e3b5254f63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101955.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01101955 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lu-4900000000-ed6387868d7c2cb83456 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0137 C2H3O2- 1 59.0139 -2.11 + 65.0145 C3HN2- 1 65.0145 -0.93 + 65.9984 C3NO- 1 65.9985 -1.52 + 66.0097 C2N3- 1 66.0098 -1.34 + 67.0301 C3H3N2- 1 67.0302 -0.7 + 82.0413 C3H4N3- 1 82.0411 3.11 + 92.0255 C4H2N3- 1 92.0254 1.07 + 106.0286 C4H2N4- 1 106.0285 0.8 + 107.0363 C4H3N4- 1 107.0363 0.09 + 108.0204 C4H2N3O- 1 108.0203 0.93 + 119.0363 C5H3N4- 1 119.0363 0.08 + 120.0204 C5H2N3O- 1 120.0203 0.34 + 125.0469 C4H5N4O- 1 125.0469 0 + 126.0309 C4H4N3O2- 1 126.0309 0 + 133.0156 C5HN4O- 1 133.0156 0.45 + 149.034 C5H3N5O- 1 149.0343 -2.09 + 150.0421 C5H4N5O- 1 150.0421 -0.31 + 162.0421 C6H4N5O- 1 162.0421 -0.43 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 59.0137 190824.9 24 + 65.0145 1881657.2 241 + 65.9984 416950.4 53 + 66.0097 1580207.1 202 + 67.0301 772941.4 99 + 82.0413 235855.8 30 + 92.0255 5154161 661 + 106.0286 579348.3 74 + 107.0363 911560.1 117 + 108.0204 2390003.2 306 + 119.0363 3920122.2 503 + 120.0204 493416.4 63 + 125.0469 136736.7 17 + 126.0309 1762433 226 + 133.0156 7781348 999 + 149.034 98100.9 12 + 150.0421 2015117.9 258 + 162.0421 320150 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101956.txt b/Eawag/MSBNK-Eawag-EQ01101956.txt new file mode 100644 index 0000000000..e68266a459 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101956.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01101956 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-9600000000-1c8527c064e640ce7ce4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0136 C2H3O2- 1 59.0139 -4.24 + 65.0144 C3HN2- 1 65.0145 -1.75 + 65.9984 C3NO- 1 65.9985 -1.98 + 66.0097 C2N3- 1 66.0098 -1.8 + 67.03 C3H3N2- 1 67.0302 -2.3 + 78.0098 C3N3- 1 78.0098 0.17 + 82.0411 C3H4N3- 1 82.0411 0.23 + 90.0097 C4N3- 1 90.0098 -0.73 + 92.0255 C4H2N3- 1 92.0254 0.57 + 108.0203 C4H2N3O- 1 108.0203 -0.06 + 119.0362 C5H3N4- 1 119.0363 -0.69 + 120.0204 C5H2N3O- 1 120.0203 0.27 + 126.0309 C4H4N3O2- 1 126.0309 -0.3 + 133.0155 C5HN4O- 1 133.0156 -0.35 + 150.0419 C5H4N5O- 1 150.0421 -1.53 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 59.0136 116856.6 24 + 65.0144 2732298 584 + 65.9984 612323.5 130 + 66.0097 2217306.8 474 + 67.03 1128042.2 241 + 78.0098 313067.5 66 + 82.0411 248020 53 + 90.0097 325727.4 69 + 92.0255 4670673.5 999 + 108.0203 1431568.4 306 + 119.0362 2037077.6 435 + 120.0204 170632.7 36 + 126.0309 1183039.5 253 + 133.0155 3983064 851 + 150.0419 407279.8 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01101957.txt b/Eawag/MSBNK-Eawag-EQ01101957.txt new file mode 100644 index 0000000000..192e5e542a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01101957.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01101957 +RECORD_TITLE: Ganciclovir; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11019 +CH$NAME: Ganciclovir +CH$NAME: CID 3454 +CH$NAME: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-1H-purin-6-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C9H13N5O4 +CH$EXACT_MASS: 255.0967539 +CH$SMILES: C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N +CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +CH$LINK: CAS 82410-32-0 +CH$LINK: CHEBI 465284 +CH$LINK: KEGG D00333 +CH$LINK: PUBCHEM CID:135398740 +CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3336 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.849 min +MS$FOCUSED_ION: BASE_PEAK 254.0896 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119879646.76 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-23bb8eadf86e4bd72d6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -1.63 + 66.0097 C2N3- 1 66.0098 -1.8 + 67.0301 C3H3N2- 1 67.0302 -1.61 + 90.0099 C4N3- 1 90.0098 1.39 + 92.0255 C4H2N3- 1 92.0254 0.74 + 108.0202 C4H2N3O- 1 108.0203 -0.98 + 119.0359 C5H3N4- 1 119.0363 -3.31 + 126.0307 C4H4N3O2- 1 126.0309 -1.87 + 133.0155 C5HN4O- 1 133.0156 -0.35 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0144 2853631 942 + 66.0097 3024547.2 999 + 67.0301 1184956 391 + 90.0099 204655 67 + 92.0255 1949192.5 643 + 108.0202 213793.7 70 + 119.0359 385431.6 127 + 126.0307 219809.6 72 + 133.0155 444473.8 146 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102001.txt b/Eawag/MSBNK-Eawag-EQ01102001.txt new file mode 100644 index 0000000000..c6be40140f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102001.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01102001 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.195 min +MS$FOCUSED_ION: BASE_PEAK 306.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 547436965.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-c4ae8f2d6067b7680ffa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0965 C4H12N+ 1 74.0964 0.45 + 233.0193 C10H5N2O5+ 1 233.0193 0.11 + 306.1084 C14H16N3O5+ 1 306.1084 0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 74.0965 3888526.8 25 + 233.0193 14833199 98 + 306.1084 150769360 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102002.txt b/Eawag/MSBNK-Eawag-EQ01102002.txt new file mode 100644 index 0000000000..9f71909ced --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102002.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01102002 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.195 min +MS$FOCUSED_ION: BASE_PEAK 306.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 547436965.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053r-3494000000-c61c145ce988d0adcbe6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.49 + 72.0808 C4H10N+ 1 72.0808 0.17 + 74.0964 C4H12N+ 1 74.0964 0.04 + 99.0918 C5H11N2+ 1 99.0917 1.26 + 100.0757 C5H10NO+ 1 100.0757 0.19 + 115.0288 C7H3N2+ 1 115.0291 -2.79 + 124.0758 C7H10NO+ 1 124.0757 1.22 + 131.024 C7H3N2O+ 1 131.024 0.27 + 159.0189 C8H3N2O2+ 1 159.0189 -0.21 + 170.0109 C9H2N2O2+ 1 170.0111 -0.88 + 171.0189 C9H3N2O2+ 1 171.0189 -0.23 + 185.0106 C10H3NO3+ 1 185.0107 -0.66 + 187.0136 C9H3N2O3+ 1 187.0138 -1.19 + 203.0214 C10H5NO4+ 1 203.0213 0.51 + 205.0242 C9H5N2O4+ 1 205.0244 -0.78 + 215.0088 C10H3N2O4+ 1 215.0087 0.42 + 215.1052 C12H13N3O+ 1 215.1053 -0.4 + 233.0194 C10H5N2O5+ 1 233.0193 0.24 + 239.1025 C11H15N2O4+ 1 239.1026 -0.45 + 278.1135 C13H16N3O4+ 1 278.1135 -0.17 + 306.1085 C14H16N3O5+ 1 306.1084 0.2 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 72.0444 1463308 33 + 72.0808 5626909 129 + 74.0964 12112951 278 + 99.0918 3781615 87 + 100.0757 5059877 116 + 115.0288 541739.8 12 + 124.0758 2710222.5 62 + 131.024 2199520 50 + 159.0189 5297921 121 + 170.0109 2104665.5 48 + 171.0189 2589627 59 + 185.0106 2653997.8 61 + 187.0136 10072947 231 + 203.0214 8489520 195 + 205.0242 1877853.1 43 + 215.0088 8391427 193 + 215.1052 2073754.2 47 + 233.0194 43420268 999 + 239.1025 2484392.5 57 + 278.1135 1423143.5 32 + 306.1085 37408500 860 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102004.txt b/Eawag/MSBNK-Eawag-EQ01102004.txt new file mode 100644 index 0000000000..b28062bfcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102004.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01102004 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.195 min +MS$FOCUSED_ION: BASE_PEAK 306.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 547436965.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kor-3900000000-ba0822a3873f60f7d374 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -1.06 + 68.0131 C3H2NO+ 1 68.0131 0.74 + 71.0604 C3H7N2+ 1 71.0604 0.61 + 72.0444 C3H6NO+ 1 72.0444 -0.46 + 72.0808 C4H10N+ 1 72.0808 0.06 + 74.0964 C4H12N+ 1 74.0964 -0.48 + 76.0182 C5H2N+ 1 76.0182 0.09 + 77.0259 C5H3N+ 1 77.026 -1.48 + 78.0338 C5H4N+ 1 78.0338 -0.23 + 80.0131 C4H2NO+ 1 80.0131 0.6 + 88.0182 C6H2N+ 1 88.0182 0.47 + 96.0447 C5H6NO+ 1 96.0444 3.26 + 99.0917 C5H11N2+ 1 99.0917 0.26 + 100.0757 C5H10NO+ 1 100.0757 -0.11 + 101.026 C7H3N+ 1 101.026 -0.41 + 103.0291 C6H3N2+ 1 103.0291 0.51 + 103.0414 C7H5N+ 1 103.0417 -2.19 + 104.0131 C6H2NO+ 1 104.0131 -0.07 + 106.0287 C6H4NO+ 1 106.0287 -0.7 + 115.0291 C7H3N2+ 1 115.0291 0.13 + 116.013 C7H2NO+ 1 116.0131 -0.45 + 118.0287 C7H4NO+ 1 118.0287 -0.44 + 119.0367 C7H5NO+ 1 119.0366 1.39 + 121.0395 C6H5N2O+ 1 121.0396 -0.95 + 129.0209 C8H3NO+ 1 129.0209 -0.37 + 130.0395 C7H4N3+ 1 130.04 -3.77 + 131.0241 C7H3N2O+ 1 131.024 0.97 + 144.0319 C8H4N2O+ 1 144.0318 0.31 + 147.0316 C8H5NO2+ 1 147.0315 0.53 + 157.016 C9H3NO2+ 1 157.0158 1.26 + 158.024 C9H4NO2+ 1 158.0237 2.16 + 159.0189 C8H3N2O2+ 1 159.0189 0.08 + 159.0317 C9H5NO2+ 1 159.0315 1.12 + 160.0269 C8H4N2O2+ 1 160.0267 0.97 + 163.0505 C8H7N2O2+ 1 163.0502 1.59 + 168.029 C7H6NO4+ 1 168.0291 -0.55 + 170.011 C9H2N2O2+ 1 170.0111 -0.25 + 171.0188 C9H3N2O2+ 1 171.0189 -0.86 + 175.026 C9H5NO3+ 1 175.0264 -2.42 + 185.0104 C10H3NO3+ 1 185.0107 -1.9 + 186.1022 C11H12N3+ 1 186.1026 -2.07 + 187.0136 C9H3N2O3+ 1 187.0138 -1.43 + 203.0214 C10H5NO4+ 1 203.0213 0.28 + 205.0248 C9H5N2O4+ 1 205.0244 2.19 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 63.0229 408580.3 44 + 68.0131 1956351.5 212 + 71.0604 1488639.4 161 + 72.0444 4186085.2 454 + 72.0808 1525026 165 + 74.0964 1945357.1 210 + 76.0182 3371644.8 365 + 77.0259 431600.7 46 + 78.0338 745324.9 80 + 80.0131 1396931.5 151 + 88.0182 4816814 522 + 96.0447 405669.2 43 + 99.0917 2405665 260 + 100.0757 1068319.5 115 + 101.026 2028376.9 219 + 103.0291 6309444 684 + 103.0414 674387.5 73 + 104.0131 4666554.5 506 + 106.0287 1063958.9 115 + 115.0291 1870403.1 202 + 116.013 809304.2 87 + 118.0287 788948.9 85 + 119.0367 1376965 149 + 121.0395 1032488 111 + 129.0209 3663158.8 397 + 130.0395 306408.1 33 + 131.0241 3955445.8 428 + 144.0319 791869.2 85 + 147.0316 2282381.8 247 + 157.016 916551.6 99 + 158.024 357108.3 38 + 159.0189 5868460.5 636 + 159.0317 3040267 329 + 160.0269 752530.7 81 + 163.0505 407759.9 44 + 168.029 930773.6 100 + 170.011 9211019 999 + 171.0188 1591171.9 172 + 175.026 958560.7 103 + 185.0104 948500.7 102 + 186.1022 455030.2 49 + 187.0136 702352.5 76 + 203.0214 1690490.6 183 + 205.0248 1178165.6 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102005.txt b/Eawag/MSBNK-Eawag-EQ01102005.txt new file mode 100644 index 0000000000..68087cb4f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102005.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01102005 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.195 min +MS$FOCUSED_ION: BASE_PEAK 306.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 547436965.48 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-5900000000-8d764d2decb852524952 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -0.93 + 64.0181 C4H2N+ 1 64.0182 -1.54 + 68.0131 C3H2NO+ 1 68.0131 0.74 + 71.0604 C3H7N2+ 1 71.0604 0.18 + 72.0444 C3H6NO+ 1 72.0444 0.49 + 72.0808 C4H10N+ 1 72.0808 0.48 + 74.0964 C4H12N+ 1 74.0964 -0.06 + 76.0182 C5H2N+ 1 76.0182 -0.11 + 76.0306 C6H4+ 1 76.0308 -1.95 + 77.0259 C5H3N+ 1 77.026 -0.89 + 78.034 C5H4N+ 1 78.0338 1.72 + 80.0131 C4H2NO+ 1 80.0131 0.12 + 87.0102 C6HN+ 1 87.0104 -1.57 + 88.0182 C6H2N+ 1 88.0182 0.47 + 90.0338 C6H4N+ 1 90.0338 -0.42 + 91.0417 C6H5N+ 1 91.0417 0.44 + 99.0917 C5H11N2+ 1 99.0917 0.11 + 101.0261 C7H3N+ 1 101.026 0.72 + 103.0292 C6H3N2+ 1 103.0291 0.95 + 103.0414 C7H5N+ 1 103.0417 -2.56 + 104.0131 C6H2NO+ 1 104.0131 0.22 + 104.0493 C7H6N+ 1 104.0495 -1.62 + 105.021 C6H3NO+ 1 105.0209 0.77 + 105.0447 C6H5N2+ 1 105.0447 -0.08 + 106.0287 C6H4NO+ 1 106.0287 -0.49 + 114.0214 C7H2N2+ 1 114.0212 0.96 + 115.0293 C7H3N2+ 1 115.0291 2.19 + 116.013 C7H2NO+ 1 116.0131 -0.38 + 116.0367 C7H4N2+ 1 116.0369 -1.68 + 118.0285 C7H4NO+ 1 118.0287 -2.06 + 119.0365 C7H5NO+ 1 119.0366 -0.41 + 121.0396 C6H5N2O+ 1 121.0396 0 + 122.0364 C7H6O2+ 1 122.0362 1.55 + 129.0209 C8H3NO+ 1 129.0209 -0.37 + 130.0289 C8H4NO+ 1 130.0287 1.18 + 130.0397 C7H4N3+ 1 130.04 -1.9 + 131.024 C7H3N2O+ 1 131.024 0.04 + 132.0318 C7H4N2O+ 1 132.0318 -0.29 + 133.0397 C7H5N2O+ 1 133.0396 0.42 + 142.0161 C8H2N2O+ 1 142.0162 -0.39 + 144.0558 C8H6N3+ 1 144.0556 1.12 + 147.0319 C8H5NO2+ 1 147.0315 2.92 + 159.0188 C8H3N2O2+ 1 159.0189 -0.78 + 159.0315 C9H5NO2+ 1 159.0315 -0.13 + 159.043 C8H5N3O+ 1 159.0427 1.77 + 160.0269 C8H4N2O2+ 1 160.0267 0.97 + 168.0296 C7H6NO4+ 1 168.0291 2.54 + 170.011 C9H2N2O2+ 1 170.0111 -0.52 + 171.0193 C9H3N2O2+ 1 171.0189 2.17 + 172.0498 C9H6N3O+ 1 172.0505 -4.25 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 52.0181 556073.3 64 + 64.0181 877260.4 101 + 68.0131 2435809 282 + 71.0604 1793115.1 208 + 72.0444 3690789.8 428 + 72.0808 1380167.9 160 + 74.0964 1173654.8 136 + 76.0182 8603813 999 + 76.0306 747701.8 86 + 77.0259 1110674.2 128 + 78.034 974262.7 113 + 80.0131 2589978.2 300 + 87.0102 696091.1 80 + 88.0182 7321775 850 + 90.0338 902866.7 104 + 91.0417 1999444.6 232 + 99.0917 798211.8 92 + 101.0261 6766037 785 + 103.0292 5818764 675 + 103.0414 1889555 219 + 104.0131 5594753 649 + 104.0493 482110.8 55 + 105.021 455768.5 52 + 105.0447 653585 75 + 106.0287 726437.7 84 + 114.0214 1550694.1 180 + 115.0293 1537028.4 178 + 116.013 1064772.2 123 + 116.0367 1318725.8 153 + 118.0285 1511147.8 175 + 119.0365 2464742.8 286 + 121.0396 779494.2 90 + 122.0364 763785.4 88 + 129.0209 2317072.2 269 + 130.0289 529379.6 61 + 130.0397 564432.2 65 + 131.024 2473992.8 287 + 132.0318 756824.6 87 + 133.0397 625174.7 72 + 142.0161 3254222.8 377 + 144.0558 237484.7 27 + 147.0319 1942128.2 225 + 159.0188 1500948 174 + 159.0315 5049146 586 + 159.043 667031.1 77 + 160.0269 1559847 181 + 168.0296 391990.4 45 + 170.011 5176602.5 601 + 171.0193 811626.2 94 + 172.0498 321240.6 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102051.txt b/Eawag/MSBNK-Eawag-EQ01102051.txt new file mode 100644 index 0000000000..da23891f9a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102051.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01102051 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.172 min +MS$FOCUSED_ION: BASE_PEAK 304.094 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.0939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 682091319.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0009000000-d30e6533a74fd8d84fdd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9984 C3NO- 1 65.9985 -1.41 + 304.094 C14H14N3O5- 1 304.0939 0.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.9984 11722593 61 + 304.094 189684288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102052.txt b/Eawag/MSBNK-Eawag-EQ01102052.txt new file mode 100644 index 0000000000..065fee35e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102052.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01102052 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.172 min +MS$FOCUSED_ION: BASE_PEAK 304.094 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.0939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 682091319.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-8009000000-9577398af4431557ae87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -1.17 + 304.094 C14H14N3O5- 1 304.0939 0.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.9985 92582736 990 + 304.094 93406976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102053.txt b/Eawag/MSBNK-Eawag-EQ01102053.txt new file mode 100644 index 0000000000..2e26f043f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102053.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01102053 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.172 min +MS$FOCUSED_ION: BASE_PEAK 304.094 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.0939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 682091319.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-249ea0ad55e308d54af2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9984 C3NO- 1 65.9985 -1.41 + 184.004 C10H2NO3- 1 184.004 -0.04 + 287.091 C14H13N3O4- 1 287.0912 -0.64 + 304.0943 C14H14N3O5- 1 304.0939 1.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.9984 121803872 999 + 184.004 9834216 80 + 287.091 2517670.5 20 + 304.0943 6500134.5 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102054.txt b/Eawag/MSBNK-Eawag-EQ01102054.txt new file mode 100644 index 0000000000..81675ae895 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102054.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01102054 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.172 min +MS$FOCUSED_ION: BASE_PEAK 304.094 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.0939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 682091319.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9400000000-974b2caf9ab0f23272b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -1.17 + 118.0302 C7H4NO- 1 118.0298 2.78 + 128.0141 C8H2NO- 1 128.0142 -0.81 + 143.025 C8H3N2O- 1 143.0251 -0.5 + 156.0093 C9H2NO2- 1 156.0091 1.13 + 157.0169 C9H3NO2- 1 157.0169 -0.29 + 184.004 C10H2NO3- 1 184.004 -0.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.9985 79321184 999 + 118.0302 1038731.6 13 + 128.0141 1635738.2 20 + 143.025 6408558 80 + 156.0093 6015359 75 + 157.0169 7946103.5 100 + 184.004 12649503 159 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102055.txt b/Eawag/MSBNK-Eawag-EQ01102055.txt new file mode 100644 index 0000000000..d19ba6f7f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102055.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01102055 +RECORD_TITLE: Entacapone; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11020 +CH$NAME: Entacapone +CH$NAME: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide +CH$NAME: (E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C14H15N3O5 +CH$EXACT_MASS: 305.1011706 +CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N +CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 +CH$LINK: CAS 116314-67-1 +CH$LINK: PUBCHEM CID:5281081 +CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3848681 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.172 min +MS$FOCUSED_ION: BASE_PEAK 304.094 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.0939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 682091319.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9500000000-cc9b085dfadd35d702fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -1.29 + 100.0193 C7H2N- 1 100.0193 0.31 + 118.03 C7H4NO- 1 118.0298 1.23 + 128.0142 C8H2NO- 1 128.0142 0.14 + 131.0378 C8H5NO- 1 131.0377 1.08 + 143.025 C8H3N2O- 1 143.0251 -0.29 + 156.0092 C9H2NO2- 1 156.0091 0.64 + 157.0168 C9H3NO2- 1 157.0169 -0.58 + 169.0404 C10H5N2O- 1 169.0407 -1.7 + 184.0039 C10H2NO3- 1 184.004 -0.45 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.9985 70257592 999 + 100.0193 4951105.5 70 + 118.03 1599064.5 22 + 128.0142 5704870.5 81 + 131.0378 905742.9 12 + 143.025 5108652.5 72 + 156.0092 9919298 141 + 157.0168 10974532 156 + 169.0404 2213705 31 + 184.0039 5025695 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102101.txt b/Eawag/MSBNK-Eawag-EQ01102101.txt new file mode 100644 index 0000000000..450d98a327 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102101.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01102101 +RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11021 +CH$NAME: Elvitegravir +CH$NAME: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid +CH$NAME: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H23ClFNO5 +CH$EXACT_MASS: 447.1248787 +CH$SMILES: CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O +CH$IUPAC: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) +CH$LINK: CAS 697761-98-1 +CH$LINK: KEGG D06677 +CH$LINK: PUBCHEM CID:5277135 +CH$LINK: INCHIKEY JUZYLCPPVHEVSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16112439 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.186 min +MS$FOCUSED_ION: BASE_PEAK 448.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123153722.07 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0000900000-56c694f22ba93ea2e207 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 430.12 C23H22ClFNO4+ 1 430.1216 -3.75 + 448.1321 C23H24ClFNO5+ 1 448.1322 -0.11 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 430.12 1069297.1 27 + 448.1321 39297108 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102102.txt b/Eawag/MSBNK-Eawag-EQ01102102.txt new file mode 100644 index 0000000000..c637c9ce49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102102.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01102102 +RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11021 +CH$NAME: Elvitegravir +CH$NAME: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid +CH$NAME: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H23ClFNO5 +CH$EXACT_MASS: 447.1248787 +CH$SMILES: CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O +CH$IUPAC: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) +CH$LINK: CAS 697761-98-1 +CH$LINK: KEGG D06677 +CH$LINK: PUBCHEM CID:5277135 +CH$LINK: INCHIKEY JUZYLCPPVHEVSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16112439 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.186 min +MS$FOCUSED_ION: BASE_PEAK 448.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123153722.07 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0004900000-c83d73355b17ac5e2d00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.0483 C18H12ClFNO3+ 3 344.0484 -0.36 + 362.0591 C18H14ClFNO4+ 3 362.059 0.25 + 430.1215 C23H22ClFNO4+ 1 430.1216 -0.2 + 448.1322 C23H24ClFNO5+ 1 448.1322 0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 344.0483 5823361 244 + 362.0591 8046668 337 + 430.1215 2828948 118 + 448.1322 23813774 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102103.txt b/Eawag/MSBNK-Eawag-EQ01102103.txt new file mode 100644 index 0000000000..ec29270cce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102103.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01102103 +RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11021 +CH$NAME: Elvitegravir +CH$NAME: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid +CH$NAME: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H23ClFNO5 +CH$EXACT_MASS: 447.1248787 +CH$SMILES: CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O +CH$IUPAC: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) +CH$LINK: CAS 697761-98-1 +CH$LINK: KEGG D06677 +CH$LINK: PUBCHEM CID:5277135 +CH$LINK: INCHIKEY JUZYLCPPVHEVSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16112439 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.186 min +MS$FOCUSED_ION: BASE_PEAK 448.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123153722.07 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-0009000000-3238ee29c700a89b2158 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0059 C7H5ClF+ 1 143.0058 0.6 + 214.0497 C12H8NO3+ 1 214.0499 -0.59 + 316.0535 C17H12ClFNO2+ 3 316.0535 -0.08 + 344.0484 C18H12ClFNO3+ 3 344.0484 0 + 362.059 C18H14ClFNO4+ 3 362.059 0 + 448.1318 C23H24ClFNO5+ 1 448.1322 -0.86 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 143.0059 2192855 100 + 214.0497 310982.6 14 + 316.0535 514889 23 + 344.0484 9864393 452 + 362.059 21789938 999 + 448.1318 1009476.4 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102104.txt b/Eawag/MSBNK-Eawag-EQ01102104.txt new file mode 100644 index 0000000000..08826d12c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102104.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01102104 +RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11021 +CH$NAME: Elvitegravir +CH$NAME: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid +CH$NAME: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H23ClFNO5 +CH$EXACT_MASS: 447.1248787 +CH$SMILES: CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O +CH$IUPAC: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) +CH$LINK: CAS 697761-98-1 +CH$LINK: KEGG D06677 +CH$LINK: PUBCHEM CID:5277135 +CH$LINK: INCHIKEY JUZYLCPPVHEVSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16112439 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.186 min +MS$FOCUSED_ION: BASE_PEAK 448.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123153722.07 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1930000000-b3b185fb8be4b603c6ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.03 + 143.0058 C7H5ClF+ 1 143.0058 -0.15 + 242.0612 C14H9FNO2+ 2 242.0612 0.05 + 245.0401 C14H9ClFN+ 2 245.0402 -0.32 + 266.0611 C16H9FNO2+ 2 266.0612 -0.32 + 301.0299 C16H9ClFNO2+ 4 301.03 -0.58 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0699 855209.2 130 + 143.0058 6550449.5 999 + 242.0612 1063960.2 162 + 245.0401 1025842.9 156 + 266.0611 190368.2 29 + 301.0299 276610.3 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102105.txt b/Eawag/MSBNK-Eawag-EQ01102105.txt new file mode 100644 index 0000000000..991a23dd1d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102105.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01102105 +RECORD_TITLE: Elvitegravir; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11021 +CH$NAME: Elvitegravir +CH$NAME: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid +CH$NAME: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H23ClFNO5 +CH$EXACT_MASS: 447.1248787 +CH$SMILES: CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O +CH$IUPAC: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) +CH$LINK: CAS 697761-98-1 +CH$LINK: KEGG D06677 +CH$LINK: PUBCHEM CID:5277135 +CH$LINK: INCHIKEY JUZYLCPPVHEVSV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16112439 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.186 min +MS$FOCUSED_ION: BASE_PEAK 448.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123153722.07 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006x-0590000000-b01cea2abbdae8b9df13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0059 C7H5ClF+ 1 143.0058 0.17 + 156.0446 C10H6NO+ 1 156.0444 1.18 + 158.0598 C10H8NO+ 2 158.06 -1.76 + 183.0602 C13H8F+ 1 183.0605 -1.31 + 184.0392 C11H6NO2+ 1 184.0393 -0.48 + 218.0288 C13H8ClF+ 1 218.0293 -2.3 + 237.0582 C15H8FNO+ 2 237.0584 -1.11 + 238.0661 C15H9FNO+ 2 238.0663 -0.7 + 242.0611 C14H9FNO2+ 2 242.0612 -0.2 + 245.04 C14H9ClFN+ 2 245.0402 -0.82 + 246.0549 C16H8NO2+ 3 246.055 -0.35 + 249.0349 C13H9ClFNO+ 3 249.0351 -0.83 + 261.0478 C15H11ClFO+ 2 261.0477 0.33 + 272.0274 C15H8ClFNO+ 3 272.0273 0.22 + 273.0349 C18H6FO2+ 3 273.0346 0.84 + 276.0226 C14H8ClFNO2+ 2 276.0222 1.3 + 300.0585 C17H12ClFNO+ 3 300.0586 -0.37 + 316.0537 C17H12ClFNO2+ 3 316.0535 0.5 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 143.0059 5596941 999 + 156.0446 540440.9 96 + 158.0598 145761.3 26 + 183.0602 645479.1 115 + 184.0392 174894.2 31 + 218.0288 223673.5 39 + 237.0582 175438.3 31 + 238.0661 2531169.2 451 + 242.0611 1200603.2 214 + 245.04 1768930.1 315 + 246.0549 142112.3 25 + 249.0349 1275036 227 + 261.0478 182116.6 32 + 272.0274 560741.6 100 + 273.0349 2974917.2 530 + 276.0226 357400.2 63 + 300.0585 597550.5 106 + 316.0537 352978.8 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102251.txt b/Eawag/MSBNK-Eawag-EQ01102251.txt new file mode 100644 index 0000000000..24355f7c0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102251.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01102251 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0409000000-f63c654a22b19d2da822 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.028 C7H8NO2S- 1 170.0281 -0.45 + 322.1231 C15H20N3O3S- 1 322.1231 -0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 170.028 42814844 493 + 322.1231 86617616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102252.txt b/Eawag/MSBNK-Eawag-EQ01102252.txt new file mode 100644 index 0000000000..05a75372bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102252.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01102252 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-7baa69d649482fbf866f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0662 C7H8N- 1 106.0662 0.07 + 170.0281 C7H8NO2S- 1 170.0281 -0.27 + 322.1232 C15H20N3O3S- 1 322.1231 0.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 106.0662 2289848 16 + 170.0281 137420112 999 + 322.1232 10790866 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102253.txt b/Eawag/MSBNK-Eawag-EQ01102253.txt new file mode 100644 index 0000000000..7d21b63d7a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102253.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01102253 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-e5ec8ed968f09238399c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.973 HNO2S- 1 78.9733 -3.85 + 79.9811 H2NO2S- 1 79.9812 -1.39 + 106.0662 C7H8N- 1 106.0662 -0.36 + 170.028 C7H8NO2S- 1 170.0281 -0.63 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 78.973 1427800.1 11 + 79.9811 1507899.2 12 + 106.0662 14312900 116 + 170.028 122381784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102254.txt b/Eawag/MSBNK-Eawag-EQ01102254.txt new file mode 100644 index 0000000000..002cad1e98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102254.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01102254 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-1900000000-a06f331097d80ced76ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9704 NOS- 1 61.9706 -2.79 + 63.9624 O2S- 1 63.9624 -1.1 + 78.9733 HNO2S- 1 78.9733 -0.96 + 79.9811 H2NO2S- 1 79.9812 -0.44 + 106.0662 C7H8N- 1 106.0662 -0.58 + 107.0502 C7H7O- 1 107.0502 -0.65 + 170.028 C7H8NO2S- 1 170.0281 -0.81 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 61.9704 1255135.5 17 + 63.9624 1162250.1 15 + 78.9733 4140052 56 + 79.9811 6620728.5 89 + 106.0662 42188900 572 + 107.0502 1058727.9 14 + 170.028 73641248 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102255.txt b/Eawag/MSBNK-Eawag-EQ01102255.txt new file mode 100644 index 0000000000..ca14b5c97e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102255.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01102255 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-3900000000-1bc02d25099d83ca9a55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -1.93 + 63.9623 O2S- 1 63.9624 -2.24 + 77.9655 NO2S- 1 77.9655 -0.14 + 78.9733 HNO2S- 1 78.9733 -0.47 + 79.9811 H2NO2S- 1 79.9812 -0.63 + 93.9604 NO3S- 1 93.9604 -0.49 + 106.0661 C7H8N- 1 106.0662 -0.72 + 107.0502 C7H7O- 1 107.0502 -0.15 + 122.0612 C7H8NO- 1 122.0611 0.37 + 170.028 C7H8NO2S- 1 170.0281 -0.99 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 61.9705 4482165.5 88 + 63.9623 2672524.2 52 + 77.9655 1706358.9 33 + 78.9733 9720247 191 + 79.9811 13774175 271 + 93.9604 653895.1 12 + 106.0661 50692672 999 + 107.0502 1998600 39 + 122.0612 1943640.6 38 + 170.028 27367312 539 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102256.txt b/Eawag/MSBNK-Eawag-EQ01102256.txt new file mode 100644 index 0000000000..d6e74ce25e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102256.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01102256 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-9800000000-fe3aa57bc36a68309669 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -1.87 + 63.9623 O2S- 1 63.9624 -2.12 + 77.9655 NO2S- 1 77.9655 0.15 + 78.9733 HNO2S- 1 78.9733 -0.38 + 79.9811 H2NO2S- 1 79.9812 -0.82 + 93.9604 NO3S- 1 93.9604 -0.57 + 106.0661 C7H8N- 1 106.0662 -0.72 + 107.0502 C7H7O- 1 107.0502 -0.15 + 122.0611 C7H8NO- 1 122.0611 -0.5 + 170.028 C7H8NO2S- 1 170.0281 -0.72 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 61.9705 7567113.5 229 + 63.9623 4604533 139 + 77.9655 2834734 86 + 78.9733 16448018 499 + 79.9811 15377448 466 + 93.9604 1169997 35 + 106.0661 32900600 999 + 107.0502 1688474.4 51 + 122.0611 2764772.2 83 + 170.028 6733181.5 204 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102257.txt b/Eawag/MSBNK-Eawag-EQ01102257.txt new file mode 100644 index 0000000000..c49b94b7ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102257.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01102257 +RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11022 +CH$NAME: Gliclazide +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea +CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H21N3O3S +CH$EXACT_MASS: 323.1303625 +CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 +CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) +CH$LINK: CAS 21187-98-4 +CH$LINK: CHEBI 31654 +CH$LINK: KEGG D01599 +CH$LINK: PUBCHEM CID:3475 +CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3356 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min +MS$FOCUSED_ION: BASE_PEAK 322.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-01t9-9100000000-e7e37d9862701d42b108 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -1.74 + 63.9623 O2S- 1 63.9624 -2.12 + 77.9655 NO2S- 1 77.9655 -0.04 + 78.9733 HNO2S- 1 78.9733 -0.28 + 79.9811 H2NO2S- 1 79.9812 -0.63 + 93.9603 NO3S- 1 93.9604 -1.22 + 106.0662 C7H8N- 1 106.0662 -0.43 + 122.061 C7H8NO- 1 122.0611 -0.88 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.9705 13434127 972 + 63.9623 10407423 753 + 77.9655 2895816 209 + 78.9733 13799392 999 + 79.9811 7755092.5 561 + 93.9603 1313569.8 95 + 106.0662 5470132.5 396 + 122.061 1792456.6 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102301.txt b/Eawag/MSBNK-Eawag-EQ01102301.txt new file mode 100644 index 0000000000..a1ed3aac07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102301.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01102301 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0089-0790000000-aaa3083ba3f569f1a147 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0911 C11H12NO+ 1 174.0913 -1.4 + 216.1016 C13H14NO2+ 1 216.1019 -1.35 + 233.1282 C13H17N2O2+ 1 233.1285 -1.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 174.0911 106670576 916 + 216.1016 12874574 110 + 233.1282 116309840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102302.txt b/Eawag/MSBNK-Eawag-EQ01102302.txt new file mode 100644 index 0000000000..621f707964 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102302.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01102302 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-8f1d2c343b902ec03004 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0912 C11H12NO+ 1 174.0913 -0.96 + 216.1018 C13H14NO2+ 1 216.1019 -0.29 + 233.1285 C13H17N2O2+ 1 233.1285 0.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 174.0912 192955216 999 + 216.1018 13479831 69 + 233.1285 5748164 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102303.txt b/Eawag/MSBNK-Eawag-EQ01102303.txt new file mode 100644 index 0000000000..dc8d6be83d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102303.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01102303 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-fe1410acf58adacad974 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0733 C10H9N+ 1 143.073 2.62 + 159.0676 C10H9NO+ 1 159.0679 -1.51 + 174.0911 C11H12NO+ 1 174.0913 -1.14 + 216.1019 C13H14NO2+ 1 216.1019 -0.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 143.0733 2330038.2 13 + 159.0676 8970199 50 + 174.0911 178949184 999 + 216.1019 4937559.5 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102304.txt b/Eawag/MSBNK-Eawag-EQ01102304.txt new file mode 100644 index 0000000000..af0b24d310 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102304.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01102304 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-f6178c836192eeb4fbd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0699 C9H9+ 1 117.0699 0.24 + 131.0729 C9H9N+ 1 131.073 -0.13 + 142.0648 C10H8N+ 1 142.0651 -2.63 + 143.0729 C10H9N+ 1 143.073 -0.58 + 144.0808 C10H10N+ 1 144.0808 -0.15 + 159.0678 C10H9NO+ 1 159.0679 -0.36 + 174.0912 C11H12NO+ 1 174.0913 -0.61 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 117.0699 1297446 10 + 131.0729 5658229.5 47 + 142.0648 2148749.8 18 + 143.0729 12495781 105 + 144.0808 3103768.2 26 + 159.0678 42705088 359 + 174.0912 118583896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102305.txt b/Eawag/MSBNK-Eawag-EQ01102305.txt new file mode 100644 index 0000000000..b2ea593f22 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102305.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01102305 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-0900000000-6419a95d44cca0208706 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -3.01 + 115.054 C9H7+ 1 115.0542 -1.67 + 117.0697 C9H9+ 1 117.0699 -1.85 + 118.065 C8H8N+ 1 118.0651 -0.71 + 130.0651 C9H8N+ 1 130.0651 -0.25 + 131.0728 C9H9N+ 1 131.073 -0.83 + 132.0572 C9H8O+ 1 132.057 1.76 + 142.0651 C10H8N+ 1 142.0651 0.06 + 143.0728 C10H9N+ 1 143.073 -1 + 144.0806 C10H10N+ 1 144.0808 -0.99 + 147.0803 C10H11O+ 1 147.0804 -0.92 + 158.0597 C10H8NO+ 1 158.06 -2.02 + 159.0677 C10H9NO+ 1 159.0679 -0.74 + 160.0756 C10H10NO+ 1 160.0757 -0.82 + 173.0829 C11H11NO+ 1 173.0835 -3.71 + 174.0912 C11H12NO+ 1 174.0913 -0.53 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 91.054 1854499 24 + 115.054 3739078.8 48 + 117.0697 3180283 41 + 118.065 1084514.2 14 + 130.0651 5708619 73 + 131.0728 25712214 333 + 132.0572 896188.3 11 + 142.0651 3378882.8 43 + 143.0728 24890106 322 + 144.0806 5679142.5 73 + 147.0803 2091362 27 + 158.0597 2171143 28 + 159.0677 77134840 999 + 160.0756 1099333.8 14 + 173.0829 1846788.2 23 + 174.0912 51264020 663 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102306.txt b/Eawag/MSBNK-Eawag-EQ01102306.txt new file mode 100644 index 0000000000..b41215a1c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102306.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01102306 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-053r-0900000000-92cba94d4b08eb7169d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.09 + 104.062 C8H8+ 1 104.0621 -0.78 + 105.0573 C7H7N+ 1 105.0573 -0.31 + 115.0542 C9H7+ 1 115.0542 -0.15 + 117.0698 C9H9+ 1 117.0699 -0.35 + 118.0647 C8H8N+ 1 118.0651 -3.36 + 130.0651 C9H8N+ 1 130.0651 -0.37 + 131.0729 C9H9N+ 1 131.073 -0.48 + 132.0446 C8H6NO+ 1 132.0444 1.31 + 142.0648 C10H8N+ 1 142.0651 -2.63 + 143.0729 C10H9N+ 1 143.073 -0.68 + 144.0808 C10H10N+ 1 144.0808 0.49 + 147.081 C10H11O+ 1 147.0804 3.64 + 158.0602 C10H8NO+ 1 158.06 0.98 + 159.0678 C10H9NO+ 1 159.0679 -0.45 + 160.0754 C10H10NO+ 1 160.0757 -1.77 + 173.0832 C11H11NO+ 1 173.0835 -1.77 + 174.0913 C11H12NO+ 1 174.0913 -0.35 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 91.054 2431037.5 48 + 104.062 814995.2 16 + 105.0573 1316351.5 26 + 115.0542 5911428.5 118 + 117.0698 2723499.2 54 + 118.0647 785916.8 15 + 130.0651 20775978 415 + 131.0729 46290976 926 + 132.0446 773528 15 + 142.0648 2342871.2 46 + 143.0729 26593540 532 + 144.0808 2591778.5 51 + 147.081 889897.3 17 + 158.0602 3180716.5 63 + 159.0678 49909824 999 + 160.0754 647085.7 12 + 173.0832 1482425.9 29 + 174.0913 12232176 244 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102307.txt b/Eawag/MSBNK-Eawag-EQ01102307.txt new file mode 100644 index 0000000000..a31549ff4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102307.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01102307 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-c23adfe0058e3d0977aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0465 C6H6+ 1 78.0464 0.78 + 91.0543 C7H7+ 1 91.0542 0.5 + 95.049 C6H7O+ 1 95.0491 -1.29 + 103.0542 C8H7+ 1 103.0542 0.1 + 104.0496 C7H6N+ 1 104.0495 1.15 + 104.0622 C8H8+ 1 104.0621 1.2 + 105.0573 C7H7N+ 1 105.0573 0.34 + 115.0543 C9H7+ 1 115.0542 0.32 + 116.0495 C8H6N+ 1 116.0495 0.6 + 117.0573 C8H7N+ 1 117.0573 0.07 + 130.0651 C9H8N+ 1 130.0651 -0.25 + 131.0729 C9H9N+ 1 131.073 -0.25 + 132.0444 C8H6NO+ 1 132.0444 -0.07 + 142.0652 C10H8N+ 1 142.0651 0.27 + 143.0729 C10H9N+ 1 143.073 -0.68 + 158.0599 C10H8NO+ 1 158.06 -0.86 + 159.0679 C10H9NO+ 1 159.0679 0.22 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 78.0465 3294519.8 38 + 91.0543 3861125.5 45 + 95.049 915286.3 10 + 103.0542 4258156.5 49 + 104.0496 2637236 30 + 104.0622 2658120.8 31 + 105.0573 3394914.2 39 + 115.0543 10093785 117 + 116.0495 1340761.5 15 + 117.0573 4072762.5 47 + 130.0651 85506792 999 + 131.0729 36044720 421 + 132.0444 1362020.5 15 + 142.0652 3605297.2 42 + 143.0729 12841440 150 + 158.0599 4620937.5 53 + 159.0679 9152734 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102308.txt b/Eawag/MSBNK-Eawag-EQ01102308.txt new file mode 100644 index 0000000000..1d8c068412 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102308.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01102308 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-1900000000-16b7199c274cddf239c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.57 + 65.0387 C5H5+ 1 65.0386 2.56 + 77.0385 C6H5+ 1 77.0386 -0.72 + 78.0464 C6H6+ 1 78.0464 0 + 89.0385 C7H5+ 1 89.0386 -0.91 + 90.0464 C7H6+ 1 90.0464 -0.36 + 91.0544 C7H7+ 1 91.0542 2.43 + 95.0492 C6H7O+ 1 95.0491 1.12 + 102.0465 C8H6+ 1 102.0464 0.62 + 103.0542 C8H7+ 1 103.0542 -0.49 + 104.0494 C7H6N+ 1 104.0495 -1.05 + 104.0622 C8H8+ 1 104.0621 1.35 + 105.0447 C6H5N2+ 1 105.0447 -0.07 + 105.0573 C7H7N+ 1 105.0573 -0.31 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.0497 C8H6N+ 1 116.0495 1.52 + 117.0574 C8H7N+ 1 117.0573 0.92 + 130.0651 C9H8N+ 1 130.0651 -0.37 + 131.0491 C9H7O+ 1 131.0491 -0.09 + 131.073 C9H9N+ 1 131.073 0.45 + 143.0726 C10H9N+ 1 143.073 -2.28 + 146.0598 C9H8NO+ 1 146.06 -1.44 + 158.0596 C10H8NO+ 1 158.06 -3.08 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0385 1022401.1 15 + 65.0387 1893933.4 29 + 77.0385 1949809.8 30 + 78.0464 7574178 117 + 89.0385 4121006 63 + 90.0464 2362948.8 36 + 91.0544 2321777 35 + 95.0492 5152045 79 + 102.0465 782354.2 12 + 103.0542 16118575 249 + 104.0494 6267161.5 96 + 104.0622 1605164.2 24 + 105.0447 2710968.5 41 + 105.0573 1874197.9 28 + 115.0542 9209789 142 + 116.0497 1376212.6 21 + 117.0574 3058132.5 47 + 130.0651 64657800 999 + 131.0491 1072307.5 16 + 131.073 6309455 97 + 143.0726 2222378.5 34 + 146.0598 863239.4 13 + 158.0596 823096.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01102309.txt b/Eawag/MSBNK-Eawag-EQ01102309.txt new file mode 100644 index 0000000000..3d7bcf1c38 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01102309.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01102309 +RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11023 +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1211778 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min +MS$FOCUSED_ION: BASE_PEAK 233.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ugi-5900000000-44be42170a7bd0b3c7e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.08 + 65.0386 C5H5+ 1 65.0386 0.56 + 77.0386 C6H5+ 1 77.0386 -0.32 + 78.0464 C6H6+ 1 78.0464 0.2 + 79.0416 C5H5N+ 1 79.0417 -0.91 + 89.0385 C7H5+ 1 89.0386 -0.48 + 90.0465 C7H6+ 1 90.0464 1.58 + 95.0491 C6H7O+ 1 95.0491 -0.49 + 102.0467 C8H6+ 1 102.0464 2.49 + 103.0542 C8H7+ 1 103.0542 -0.19 + 104.0495 C7H6N+ 1 104.0495 -0.09 + 105.0446 C6H5N2+ 1 105.0447 -0.87 + 105.0576 C7H7N+ 1 105.0573 2.88 + 115.0542 C9H7+ 1 115.0542 -0.28 + 128.0497 C9H6N+ 1 128.0495 1.78 + 130.0651 C9H8N+ 1 130.0651 -0.48 + 131.0729 C9H9N+ 1 131.073 -0.02 + 142.065 C10H8N+ 1 142.0651 -0.8 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 53.0386 2829483 122 + 65.0386 2684438.2 116 + 77.0386 6287904 271 + 78.0464 7726056 334 + 79.0416 461193.1 19 + 89.0385 7039059.5 304 + 90.0465 1629645.6 70 + 95.0491 11760993 508 + 102.0467 1901544.2 82 + 103.0542 18160434 785 + 104.0495 5181573.5 224 + 105.0446 6860840 296 + 105.0576 597798.4 25 + 115.0542 6094819 263 + 128.0497 1534210 66 + 130.0651 23108248 999 + 131.0729 813312.1 35 + 142.065 659264.9 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103001.txt b/Eawag/MSBNK-Eawag-EQ01103001.txt new file mode 100644 index 0000000000..6ca57356f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103001.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01103001 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 478.0959 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.0955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 434274631.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0000900000-831ecf44c264381c8c2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 221.1085 C12H14FN2O+ 4 221.1085 0.27 + 450.0644 C19H12F4N5O2S+ 1 450.0642 0.34 + 478.0957 C21H16F4N5O2S+ 1 478.0955 0.3 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 221.1085 5217156.5 41 + 450.0644 6114156 48 + 478.0957 126646440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103003.txt b/Eawag/MSBNK-Eawag-EQ01103003.txt new file mode 100644 index 0000000000..97fcdb4d36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103003.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01103003 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 478.0959 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.0955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 434274631.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dl-0910100000-c4da3b49ac356d11f1f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 0.83 + 109.0449 C7H6F+ 2 109.0448 0.49 + 136.0558 C8H7FN+ 3 136.0557 0.77 + 156.0279 C7H7FNS+ 2 156.0278 0.78 + 162.0351 C9H5FNO+ 2 162.035 0.79 + 164.0871 C10H11FN+ 4 164.087 0.5 + 184.0229 C8H7FNOS+ 3 184.0227 1.18 + 190.0664 C11H9FNO+ 3 190.0663 0.48 + 193.0773 C10H10FN2O+ 4 193.0772 0.92 + 212.0432 C14H6F2+ 5 212.0432 -0.23 + 221.1086 C12H14FN2O+ 4 221.1085 0.62 + 229.9999 C13H4F2S+ 4 229.9996 1.35 + 419.0222 C18H7F4N4O2S+ 2 419.022 0.45 + 450.0643 C19H12F4N5O2S+ 1 450.0642 0.13 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 58.0288 1840368.5 57 + 109.0449 358740.4 11 + 136.0558 2893374.8 90 + 156.0279 3030310.5 94 + 162.0351 31938656 999 + 164.0871 2302224.8 72 + 184.0229 1338391.6 41 + 190.0664 6776378 211 + 193.0773 22944428 717 + 212.0432 1737787.5 54 + 221.1086 6558192.5 205 + 229.9999 3124667.2 97 + 419.0222 6017794.5 188 + 450.0643 3612267.5 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103004.txt b/Eawag/MSBNK-Eawag-EQ01103004.txt new file mode 100644 index 0000000000..7eba26b71e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103004.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01103004 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 478.0959 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.0955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 434274631.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0900000000-d84a0e0d91ff845b8b56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0162 C7H3FO+ 2 122.0162 -0.1 + 136.0559 C8H7FN+ 3 136.0557 1.44 + 154.0062 C5H5F3S+ 3 154.0059 2.38 + 156.0279 C7H7FNS+ 2 156.0278 1.07 + 162.0351 C9H5FNO+ 3 162.035 0.97 + 190.0666 C11H9FNO+ 4 190.0663 1.53 + 193.0774 C10H10FN2O+ 4 193.0772 1.16 + 229.9996 C13H4F2S+ 5 229.9996 -0.31 + 237.0385 C15H5F2N+ 6 237.0385 0.23 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 122.0162 1369330.5 39 + 136.0559 5080852 148 + 154.0062 1178698.6 34 + 156.0279 7787043 227 + 162.0351 34245408 999 + 190.0666 2149992.5 62 + 193.0774 12177104 355 + 229.9996 2809518.8 81 + 237.0385 1483771.5 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103005.txt b/Eawag/MSBNK-Eawag-EQ01103005.txt new file mode 100644 index 0000000000..faa032b8af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103005.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01103005 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min +MS$FOCUSED_ION: BASE_PEAK 478.0959 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.0955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 434274631.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-0900000000-3155bb260426e23136bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 1.49 + 109.045 C7H6F+ 2 109.0448 1.4 + 121.0085 C7H2FO+ 2 121.0084 0.82 + 122.0163 C7H3FO+ 2 122.0162 0.65 + 134.0402 C8H5FN+ 3 134.0401 0.85 + 138.0715 C8H9FN+ 3 138.0714 1.13 + 156.0279 C7H7FNS+ 2 156.0278 0.49 + 162.0351 C9H5FNO+ 2 162.035 0.79 + 193.0775 C10H10FN2O+ 4 193.0772 1.56 + 212.0435 C14H6F2+ 5 212.0432 1.14 + 228.0039 C13H5FOS+ 4 228.004 -0.21 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0288 5315636 217 + 109.045 3892459.5 158 + 121.0085 1978041.6 80 + 122.0163 5422514 221 + 134.0402 3335880.2 136 + 138.0715 3157885.8 128 + 156.0279 6753261 275 + 162.0351 24456608 999 + 193.0775 2504931 102 + 212.0435 970684.9 39 + 228.0039 638476.4 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103051.txt b/Eawag/MSBNK-Eawag-EQ01103051.txt new file mode 100644 index 0000000000..1ec5e8f863 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103051.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01103051 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min +MS$FOCUSED_ION: BASE_PEAK 522.0874 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0001900000-c4e5b5c1ec89930e70c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 266.0547 C12H7F3N3O- 5 266.0547 0.01 + 377.1033 C18H13F4N4O- 2 377.1031 0.46 + 419.06 C19H11F4N4OS- 2 419.0595 1.26 + 437.0705 C19H13F4N4O2S- 1 437.0701 0.91 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 266.0547 154315 39 + 377.1033 867589.1 219 + 419.06 332801 84 + 437.0705 3948032.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103052.txt b/Eawag/MSBNK-Eawag-EQ01103052.txt new file mode 100644 index 0000000000..eea453de66 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103052.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01103052 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min +MS$FOCUSED_ION: BASE_PEAK 522.0874 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4u-0106900000-5cff479e3d12bb1468e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 142.0299 C9H4NO- 2 142.0298 0.63 + 170.0612 C11H8NO- 2 170.0611 0.3 + 180.0467 C9H7FNO2- 4 180.0466 0.23 + 190.0677 C11H9FNO- 4 190.0674 1.76 + 266.0546 C12H7F3N3O- 5 266.0547 -0.22 + 297.0066 C16H5F2NOS- 6 297.0065 0.36 + 371.0221 C17H6F3N4OS- 4 371.022 0.38 + 377.1036 C18H13F4N4O- 2 377.1031 1.27 + 391.0285 C17H7F4N4OS- 3 391.0282 0.7 + 409.0392 C17H9F4N4O2S- 2 409.0388 1.02 + 419.06 C19H11F4N4OS- 2 419.0595 1.11 + 437.0706 C19H13F4N4O2S- 1 437.0701 1.12 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 142.0299 56069.1 47 + 170.0612 148683 126 + 180.0467 141288.3 119 + 190.0677 92773.4 78 + 266.0546 63929.2 54 + 297.0066 88385.1 75 + 371.0221 251006.5 213 + 377.1036 187892.2 159 + 391.0285 1011340.6 858 + 409.0392 1176458.6 999 + 419.06 82445.7 70 + 437.0706 865705.4 735 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103053.txt b/Eawag/MSBNK-Eawag-EQ01103053.txt new file mode 100644 index 0000000000..6c17273c4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103053.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01103053 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min +MS$FOCUSED_ION: BASE_PEAK 522.0874 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06xw-1975100000-5cad6171b8da1b682cf5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.55 + 114.035 C8H4N- 2 114.0349 0.49 + 134.0413 C8H5FN- 3 134.0412 1.18 + 142.0298 C9H4NO- 2 142.0298 -0.01 + 162.0362 C9H5FNO- 2 162.0361 0.57 + 170.0612 C11H8NO- 2 170.0611 0.48 + 186.0286 C12H4F2- 3 186.0287 -0.34 + 202.9898 C7H2F3N2S- 4 202.9896 0.71 + 227.9847 C8HF3N3S- 3 227.9849 -0.88 + 238.0234 C10H3F3N3O- 4 238.0234 0.33 + 297.0065 C16H5F2NOS- 6 297.0065 -0.26 + 371.022 C17H6F3N4OS- 4 371.022 0.14 + 391.0282 C17H7F4N4OS- 3 391.0282 0.08 + 409.0391 C17H9F4N4O2S- 2 409.0388 0.72 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.9757 175868.2 203 + 114.035 660588.5 765 + 134.0413 185785.6 215 + 142.0298 401529.2 465 + 162.0362 72081 83 + 170.0612 118065 136 + 186.0286 40881 47 + 202.9898 128604.4 149 + 227.9847 72332.3 83 + 238.0234 249978.5 289 + 297.0065 861775.8 999 + 371.022 595929.3 690 + 391.0282 245577.6 284 + 409.0391 300329.5 348 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103054.txt b/Eawag/MSBNK-Eawag-EQ01103054.txt new file mode 100644 index 0000000000..9acd39f9b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103054.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01103054 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min +MS$FOCUSED_ION: BASE_PEAK 522.0874 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-2950000000-55587f03b3350dd2f2da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.29 + 67.0188 C4H3O- 1 67.0189 -1.91 + 114.035 C8H4N- 2 114.0349 0.63 + 134.0413 C8H5FN- 3 134.0412 1.06 + 139.0302 C9H3N2- 3 139.0302 0.08 + 142.0299 C9H4NO- 2 142.0298 0.09 + 162.0363 C9H5FNO- 3 162.0361 1.61 + 202.9899 C7H2F3N2S- 4 202.9896 1.16 + 211.0239 C13H3F2N- 5 211.0239 -0.12 + 212.0079 C13H2F2O- 3 212.0079 -0.3 + 227.985 C13H2F2S- 4 227.9851 -0.15 + 297.0065 C16H5F2NOS- 6 297.0065 -0.26 + 343.0282 C13H7F4N4OS- 6 343.0282 0.02 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.9757 562326.1 456 + 67.0188 26038.6 21 + 114.035 1231480.6 999 + 134.0413 190514.3 154 + 139.0302 87746.7 71 + 142.0299 478415.9 388 + 162.0363 16622.9 13 + 202.9899 118271.4 95 + 211.0239 131392.5 106 + 212.0079 207346.6 168 + 227.985 76317.6 61 + 297.0065 600401.8 487 + 343.0282 27858.9 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103055.txt b/Eawag/MSBNK-Eawag-EQ01103055.txt new file mode 100644 index 0000000000..f7d85480d8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103055.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01103055 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min +MS$FOCUSED_ION: BASE_PEAK 522.0874 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-08fr-4910000000-9ba0c89025ff605a4bac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.16 + 114.035 C8H4N- 2 114.0349 0.49 + 134.0412 C8H5FN- 3 134.0412 0.15 + 142.0298 C9H4NO- 2 142.0298 -0.23 + 176.0064 C8F2N3- 4 176.0066 -1.27 + 186.0286 C12H4F2- 3 186.0287 -0.09 + 202.9898 C7H2F3N2S- 4 202.9896 0.79 + 210.0287 C14H4F2- 5 210.0287 0.06 + 238.0234 C10H3F3N3O- 5 238.0234 0.01 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.9757 795332.2 802 + 114.035 990609.2 999 + 134.0412 87166.1 87 + 142.0298 291271.1 293 + 176.0064 15940.8 16 + 186.0286 109539.5 110 + 202.9898 83797.6 84 + 210.0287 81099.1 81 + 238.0234 120223.2 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01103056.txt b/Eawag/MSBNK-Eawag-EQ01103056.txt new file mode 100644 index 0000000000..7ef5847072 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01103056.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01103056 +RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11030 +CH$NAME: Apalutamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H15F4N5O2S +CH$EXACT_MASS: 477.0882586 +CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F +CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) +CH$LINK: CAS 956104-40-8 +CH$LINK: PUBCHEM CID:24872560 +CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28424131 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min +MS$FOCUSED_ION: BASE_PEAK 522.0874 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0bt9-9820000000-2565d2a1e682b5e2f5a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.16 + 100.0194 C7H2N- 2 100.0193 0.99 + 114.035 C8H4N- 2 114.0349 0.69 + 142.0298 C9H4NO- 2 142.0298 -0.34 + 210.0289 C14H4F2- 5 210.0287 1.01 + 212.0078 C13H2F2O- 3 212.0079 -0.37 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.9757 1017748.6 999 + 100.0194 28159.8 27 + 114.035 753279.8 739 + 142.0298 143556.8 140 + 210.0289 49223.6 48 + 212.0078 200469.6 196 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104101.txt b/Eawag/MSBNK-Eawag-EQ01104101.txt new file mode 100644 index 0000000000..92daa14829 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104101.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01104101 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min +MS$FOCUSED_ION: BASE_PEAK 465.1004 +MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0000900000-e7528b8dbb6b2b4c9fd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 209.1083 C11H14FN2O+ 2 209.1085 -0.92 + 380.047 C17H10F4N3OS+ 3 380.0475 -1.27 + 465.1001 C21H17F4N4O2S+ 1 465.1003 -0.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 209.1083 5192764.5 20 + 380.047 3047808.8 12 + 465.1001 253079328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104102.txt b/Eawag/MSBNK-Eawag-EQ01104102.txt new file mode 100644 index 0000000000..2d4c498459 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104102.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01104102 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min +MS$FOCUSED_ION: BASE_PEAK 465.1004 +MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0api-0095500000-35eaca8d2218b4bd4270 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.087 C9H11FN+ 4 152.087 -0.02 + 209.1084 C11H14FN2O+ 1 209.1085 -0.26 + 380.0475 C17H10F4N3OS+ 3 380.0475 0.01 + 434.0581 C20H12F4N3O2S+ 1 434.0581 -0.06 + 465.1002 C21H17F4N4O2S+ 1 465.1003 -0.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 152.087 5382513.5 48 + 209.1084 110147504 999 + 380.0475 70001152 634 + 434.0581 6764076 61 + 465.1002 61782008 560 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104103.txt b/Eawag/MSBNK-Eawag-EQ01104103.txt new file mode 100644 index 0000000000..1a336d7ada --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104103.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01104103 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min +MS$FOCUSED_ION: BASE_PEAK 465.1004 +MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-0892000000-2d0e061022856ea1f2eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 0.57 + 152.087 C9H11FN+ 4 152.087 0.28 + 156.0277 C7H7FNS+ 2 156.0278 -0.2 + 178.0662 C10H9FNO+ 2 178.0663 -0.53 + 209.1084 C11H14FN2O+ 1 209.1085 -0.11 + 227.0791 C11H10F3N2+ 4 227.0791 0.36 + 229.0042 C9H4F3N2S+ 3 229.0042 0.06 + 252.0744 C12H9F3N3+ 5 252.0743 0.47 + 349.0053 C16H5F4N2OS+ 3 349.0053 -0.05 + 380.0477 C17H10F4N3OS+ 3 380.0475 0.5 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 58.0288 4883402 70 + 152.087 21673280 314 + 156.0277 24335670 353 + 178.0662 43091912 625 + 209.1084 68844384 999 + 227.0791 705789.8 10 + 229.0042 15415533 223 + 252.0744 6474785.5 93 + 349.0053 2621184.8 38 + 380.0477 21614438 313 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104104.txt b/Eawag/MSBNK-Eawag-EQ01104104.txt new file mode 100644 index 0000000000..e696fb8986 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104104.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01104104 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min +MS$FOCUSED_ION: BASE_PEAK 465.1004 +MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pdi-0920000000-c8f485dafb28831941eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 1.03 + 109.045 C7H6F+ 2 109.0448 1.4 + 112.0557 C6H7FN+ 3 112.0557 0.07 + 115.0543 C9H7+ 2 115.0542 0.21 + 124.0558 C7H7FN+ 3 124.0557 0.77 + 133.0452 C9H6F+ 3 133.0448 3.22 + 135.0479 C8H6FN+ 3 135.0479 0.3 + 137.0398 C8H6FO+ 2 137.0397 0.38 + 150.0714 C9H9FN+ 4 150.0714 0.03 + 151.0426 C3H5F2N4O+ 2 151.0426 0.22 + 152.087 C9H11FN+ 4 152.087 0.28 + 154.9962 C7H4FOS+ 2 154.9961 0.69 + 156.0277 C7H7FNS+ 2 156.0278 -0.2 + 160.0093 C8H4N2S+ 1 160.009 1.81 + 170.0212 C8H3F3N+ 4 170.0212 -0.25 + 178.0662 C10H9FNO+ 2 178.0663 -0.36 + 208.9983 C9H3F2N2S+ 2 208.998 1.62 + 209.1085 C11H14FN2O+ 1 209.1085 0.11 + 227.0084 C9H5F2N2OS+ 2 227.0085 -0.31 + 229.0042 C9H4F3N2S+ 2 229.0042 -0.07 + 252.0746 C12H9F3N3+ 5 252.0743 1.07 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 58.0288 14145079 338 + 109.045 2293829.2 54 + 112.0557 9212016 220 + 115.0543 2087731.6 49 + 124.0558 1676003.5 40 + 133.0452 780522.4 18 + 135.0479 2777566.5 66 + 137.0398 5282165.5 126 + 150.0714 1303374.2 31 + 151.0426 1369225.2 32 + 152.087 23550318 563 + 154.9962 5879593 140 + 156.0277 36531036 874 + 160.0093 1173531.8 28 + 170.0212 1902364.6 45 + 178.0662 41733660 999 + 208.9983 2284870 54 + 209.1085 18400202 440 + 227.0084 1746064.4 41 + 229.0042 12729511 304 + 252.0746 8338586 199 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104105.txt b/Eawag/MSBNK-Eawag-EQ01104105.txt new file mode 100644 index 0000000000..3cb8ea470d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104105.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01104105 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min +MS$FOCUSED_ION: BASE_PEAK 465.1004 +MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-90e0273a3f8f6eb83d6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 0.9 + 103.0542 C8H7+ 2 103.0542 -0.44 + 109.0449 C7H6F+ 2 109.0448 0.42 + 112.0557 C6H7FN+ 3 112.0557 0.14 + 115.0542 C9H7+ 2 115.0542 -0.25 + 121.0086 C7H2FO+ 2 121.0084 1.32 + 124.0557 C7H7FN+ 3 124.0557 -0.4 + 135.048 C8H6FN+ 3 135.0479 0.64 + 138.0351 C7H5FNO+ 2 138.035 0.75 + 150.0715 C9H9FN+ 3 150.0714 0.84 + 152.0871 C9H11FN+ 4 152.087 0.48 + 156.0278 C7H7FNS+ 2 156.0278 -0.1 + 168.0257 C8H4F2NO+ 3 168.0255 0.82 + 170.0211 C8H3F3N+ 4 170.0212 -0.43 + 178.0662 C10H9FNO+ 2 178.0663 -0.28 + 208.9977 C9H3F2N2S+ 2 208.998 -1.37 + 227.0087 C9H5F2N2OS+ 2 227.0085 0.77 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 58.0288 16455447 694 + 103.0542 974971.8 41 + 109.0449 4983975.5 210 + 112.0557 11037804 465 + 115.0542 3162794.8 133 + 121.0086 1110489.9 46 + 124.0557 1854993.5 78 + 135.048 10086229 425 + 138.0351 366594 15 + 150.0715 2126072.5 89 + 152.0871 9065754 382 + 156.0278 23675496 999 + 168.0257 4423756 186 + 170.0211 5235765 220 + 178.0662 21871744 922 + 208.9977 3026847.5 127 + 227.0087 2080773.6 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104107.txt b/Eawag/MSBNK-Eawag-EQ01104107.txt new file mode 100644 index 0000000000..168e3c1d2c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104107.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01104107 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min +MS$FOCUSED_ION: BASE_PEAK 465.1004 +MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a5l-8900000000-b18d587729de36199f69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 0.7 + 65.0386 C5H5+ 2 65.0386 0.11 + 68.9947 CF3+ 1 68.9947 0.64 + 75.023 C6H3+ 2 75.0229 1.17 + 83.0292 C5H4F+ 2 83.0292 0 + 92.0494 C6H6N+ 2 92.0495 -0.45 + 94.0214 C6H3F+ 2 94.0213 0.46 + 100.0182 C7H2N+ 2 100.0182 0.24 + 108.0244 C6H3FN+ 3 108.0244 0.13 + 109.0449 C7H6F+ 2 109.0448 0.42 + 111.0478 C6H6FN+ 3 111.0479 -0.45 + 112.0557 C6H7FN+ 3 112.0557 0.27 + 125.9935 C6H3FS+ 2 125.9934 1.12 + 135.0479 C8H6FN+ 4 135.0479 0.07 + 143.0103 C7H2F3+ 2 143.0103 0.12 + 148.0305 C7H3FN3+ 3 148.0306 -0.2 + 154.9962 C7H4FOS+ 2 154.9961 0.69 + 156.0279 C7H7FNS+ 2 156.0278 0.78 + 167.0376 C3H5F2N4O2+ 2 167.0375 0.37 + 181.9873 C8H2F2NS+ 3 181.9871 1.16 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 58.0288 11127677 908 + 65.0386 2164574.2 176 + 68.9947 2820388.5 230 + 75.023 1984988.2 161 + 83.0292 12242392 999 + 92.0494 1773529.2 144 + 94.0214 5985433 488 + 100.0182 4214166.5 343 + 108.0244 869146.6 70 + 109.0449 5086100 415 + 111.0478 921593.2 75 + 112.0557 5603993 457 + 125.9935 2112525 172 + 135.0479 9357042 763 + 143.0103 2784807 227 + 148.0305 2764174.8 225 + 154.9962 995156 81 + 156.0279 965955.4 78 + 167.0376 3009318.2 245 + 181.9873 965305.8 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104151.txt b/Eawag/MSBNK-Eawag-EQ01104151.txt new file mode 100644 index 0000000000..44246c4e89 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104151.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01104151 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.435 min +MS$FOCUSED_ION: BASE_PEAK 509.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.0857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6769032.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0103900000-25a8ae3879e7eec2a698 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0777 C5H10F2N4O2- 3 196.0777 0.04 + 253.0595 C12H8F3N2O- 3 253.0594 0.29 + 364.108 C18H14F4N3O- 2 364.1078 0.39 + 406.0642 C19H12F4N3OS- 2 406.0643 -0.26 + 424.0751 C19H14F4N3O2S- 1 424.0748 0.68 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 196.0777 198549.8 147 + 253.0595 146443.6 108 + 364.108 486199.9 361 + 406.0642 109958.8 81 + 424.0751 1342979.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104152.txt b/Eawag/MSBNK-Eawag-EQ01104152.txt new file mode 100644 index 0000000000..b13d250dd9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104152.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01104152 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.435 min +MS$FOCUSED_ION: BASE_PEAK 509.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.0857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6769032.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kmi-0843900000-86ebae15a8ca3a0e9021 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0256 C7H3FN- 3 120.0255 0.84 + 158.0611 C10H8NO- 2 158.0611 -0.3 + 185.033 C8H4F3N2- 3 185.0332 -1.27 + 201.994 C3H2F4N4S- 3 201.9942 -1.04 + 253.0596 C12H8F3N2O- 2 253.0594 0.71 + 364.1081 C18H14F4N3O- 2 364.1078 0.72 + 386.0586 C19H11F3N3OS- 3 386.058 1.41 + 406.0637 C19H12F4N3OS- 2 406.0643 -1.39 + 424.0751 C19H14F4N3O2S- 1 424.0748 0.6 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 120.0256 61823 79 + 158.0611 688504.6 881 + 185.033 28444.8 36 + 201.994 23563.7 30 + 253.0596 390542.6 499 + 364.1081 265332.3 339 + 386.0586 47904.8 61 + 406.0637 58417.5 74 + 424.0751 780539.7 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104153.txt b/Eawag/MSBNK-Eawag-EQ01104153.txt new file mode 100644 index 0000000000..be90921275 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104153.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01104153 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.435 min +MS$FOCUSED_ION: BASE_PEAK 509.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.0857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6769032.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zfr-0950000000-bdecd08a08d39d50ef21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -1.21 + 100.0194 C7H2N- 2 100.0193 0.84 + 120.0255 C7H3FN- 3 120.0255 0.33 + 130.0661 C9H8N- 3 130.0662 -0.63 + 151.9975 C7H3FNS- 2 151.9976 -0.41 + 158.0611 C10H8NO- 2 158.0611 -0.39 + 185.0331 C8H4F3N2- 3 185.0332 -0.7 + 210.0281 C9H3F3N3- 3 210.0285 -1.89 + 253.0595 C12H8F3N2O- 3 253.0594 0.41 + 424.0769 C19H14F4N3O2S- 1 424.0748 4.85 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.9756 36523.8 46 + 100.0194 130119.1 166 + 120.0255 152818.8 195 + 130.0661 24733.2 31 + 151.9975 134515.2 172 + 158.0611 738559.6 946 + 185.0331 48406.8 62 + 210.0281 35785.2 45 + 253.0595 779698.4 999 + 424.0769 22695.8 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104154.txt b/Eawag/MSBNK-Eawag-EQ01104154.txt new file mode 100644 index 0000000000..e1d7b1df55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104154.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01104154 +RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11041 +CH$NAME: Enzalutamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide +CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C21H16F4N4O2S +CH$EXACT_MASS: 464.0930096 +CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C +CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) +CH$LINK: CAS 915087-33-1 +CH$LINK: CHEBI 68534 +CH$LINK: KEGG D10218 +CH$LINK: PUBCHEM CID:15951529 +CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13093347 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.435 min +MS$FOCUSED_ION: BASE_PEAK 509.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.0857 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6769032.91 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-1960000000-f6b1d370d4f890de81a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.62 + 100.0194 C7H2N- 2 100.0193 0.99 + 120.0255 C7H3FN- 3 120.0255 0.08 + 151.9975 C7H3FNS- 2 151.9976 -0.31 + 158.0611 C10H8NO- 2 158.0611 -0.39 + 185.0333 C8H4F3N2- 3 185.0332 0.46 + 233.0536 C12H7F2N2O- 2 233.0532 1.82 + 253.0595 C12H8F3N2O- 3 253.0594 0.29 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.9757 99483.2 177 + 100.0194 246505 440 + 120.0255 69081.9 123 + 151.9975 99482.2 177 + 158.0611 236395.1 422 + 185.0333 110225.9 197 + 233.0536 26023.7 46 + 253.0595 558709.7 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104201.txt b/Eawag/MSBNK-Eawag-EQ01104201.txt new file mode 100644 index 0000000000..b46b245ee2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01104201 +RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11042 +CH$NAME: Apixaban +CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H25N5O4 +CH$EXACT_MASS: 459.1906543 +CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N +CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) +CH$LINK: CAS 503612-47-3 +CH$LINK: CHEBI 72296 +CH$LINK: KEGG D03213 +CH$LINK: PUBCHEM CID:10182969 +CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8358471 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.009 min +MS$FOCUSED_ION: BASE_PEAK 460.1976 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0000900000-851c46217ccc76a02324 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 460.1976 C25H26N5O4+ 1 460.1979 -0.72 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 460.1976 67440992 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104202.txt b/Eawag/MSBNK-Eawag-EQ01104202.txt new file mode 100644 index 0000000000..e95ad52fe6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104202.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01104202 +RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11042 +CH$NAME: Apixaban +CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H25N5O4 +CH$EXACT_MASS: 459.1906543 +CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N +CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) +CH$LINK: CAS 503612-47-3 +CH$LINK: CHEBI 72296 +CH$LINK: KEGG D03213 +CH$LINK: PUBCHEM CID:10182969 +CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8358471 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.009 min +MS$FOCUSED_ION: BASE_PEAK 460.1976 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03dj-0600900000-a76000e8580bb5be071b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0863 C12H11N2O+ 1 199.0866 -1.59 + 460.1984 C25H26N5O4+ 1 460.1979 1.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 199.0863 1733449.8 755 + 460.1984 2291669.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104203.txt b/Eawag/MSBNK-Eawag-EQ01104203.txt new file mode 100644 index 0000000000..ea7dd25c15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104203.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01104203 +RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11042 +CH$NAME: Apixaban +CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H25N5O4 +CH$EXACT_MASS: 459.1906543 +CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N +CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) +CH$LINK: CAS 503612-47-3 +CH$LINK: CHEBI 72296 +CH$LINK: KEGG D03213 +CH$LINK: PUBCHEM CID:10182969 +CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8358471 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.009 min +MS$FOCUSED_ION: BASE_PEAK 460.1976 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0910000000-abd8aee68e13b001e506 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.049 C6H7O+ 1 95.0491 -1.02 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 122.0599 C7H8NO+ 1 122.06 -1.44 + 125.0595 C7H9O2+ 1 125.0597 -1.77 + 156.0682 C10H8N2+ 1 156.0682 0.27 + 172.0754 C11H10NO+ 1 172.0757 -1.53 + 184.063 C11H8N2O+ 1 184.0631 -0.42 + 185.0707 C11H9N2O+ 1 185.0709 -1.15 + 199.0864 C12H11N2O+ 1 199.0866 -0.98 + 240.1129 C14H14N3O+ 1 240.1131 -0.85 + 241.0607 C13H9N2O3+ 1 241.0608 -0.45 + 254.1283 C15H16N3O+ 1 254.1288 -1.89 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 95.049 885401.1 35 + 105.0446 316652.8 12 + 122.0599 394733.9 15 + 125.0595 965180.2 38 + 156.0682 751576.8 30 + 172.0754 1498930.6 60 + 184.063 2699576.5 108 + 185.0707 2921415.5 117 + 199.0864 24744690 999 + 240.1129 518788.8 20 + 241.0607 4083267.8 164 + 254.1283 1515840.4 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104204.txt b/Eawag/MSBNK-Eawag-EQ01104204.txt new file mode 100644 index 0000000000..a2eb373a8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104204.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01104204 +RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11042 +CH$NAME: Apixaban +CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H25N5O4 +CH$EXACT_MASS: 459.1906543 +CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N +CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) +CH$LINK: CAS 503612-47-3 +CH$LINK: CHEBI 72296 +CH$LINK: KEGG D03213 +CH$LINK: PUBCHEM CID:10182969 +CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8358471 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.009 min +MS$FOCUSED_ION: BASE_PEAK 460.1976 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-2900000000-7825b6ed542e05684cfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.25 + 79.0542 C6H7+ 1 79.0542 -0.61 + 92.0256 C6H4O+ 1 92.0257 -0.22 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 105.0448 C6H5N2+ 1 105.0447 0.5 + 108.0569 C7H8O+ 1 108.057 -0.36 + 122.06 C7H8NO+ 1 122.06 0.06 + 125.0596 C7H9O2+ 1 125.0597 -0.62 + 134.0599 C8H8NO+ 1 134.06 -1.41 + 135.0553 C7H7N2O+ 1 135.0553 0 + 140.0496 C10H6N+ 1 140.0495 1 + 155.0601 C10H7N2+ 1 155.0604 -1.74 + 156.0681 C10H8N2+ 1 156.0682 -0.32 + 168.0684 C11H8N2+ 1 168.0682 1.34 + 172.0754 C11H10NO+ 1 172.0757 -1.53 + 184.063 C11H8N2O+ 1 184.0631 -0.84 + 185.0708 C11H9N2O+ 1 185.0709 -0.66 + 199.0865 C12H11N2O+ 1 199.0866 -0.67 + 202.1104 C12H14N2O+ 1 202.1101 1.74 + 241.0604 C13H9N2O3+ 2 241.0608 -1.53 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0386 340979.4 30 + 79.0542 1472517.1 131 + 92.0256 1865994.1 166 + 95.0491 6918158.5 618 + 105.0448 2269490.5 202 + 108.0569 345005.2 30 + 122.06 327316.7 29 + 125.0596 3711499.8 331 + 134.0599 1180438.4 105 + 135.0553 1967489.8 175 + 140.0496 518011 46 + 155.0601 622166.2 55 + 156.0681 2126218.2 190 + 168.0684 931219.6 83 + 172.0754 1629746.8 145 + 184.063 4191018.5 374 + 185.0708 6191976 553 + 199.0865 11176253 999 + 202.1104 388251 34 + 241.0604 924541.7 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104205.txt b/Eawag/MSBNK-Eawag-EQ01104205.txt new file mode 100644 index 0000000000..1661fee25f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104205.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01104205 +RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11042 +CH$NAME: Apixaban +CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H25N5O4 +CH$EXACT_MASS: 459.1906543 +CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N +CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) +CH$LINK: CAS 503612-47-3 +CH$LINK: CHEBI 72296 +CH$LINK: KEGG D03213 +CH$LINK: PUBCHEM CID:10182969 +CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8358471 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.009 min +MS$FOCUSED_ION: BASE_PEAK 460.1976 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9600000000-ec47a1490a2e11717e51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.91 + 77.0385 C6H5+ 1 77.0386 -1.02 + 79.0541 C6H7+ 1 79.0542 -1.67 + 92.0257 C6H4O+ 1 92.0257 0.03 + 95.0491 C6H7O+ 1 95.0491 0.03 + 105.0448 C6H5N2+ 1 105.0447 0.94 + 117.0569 C8H7N+ 1 117.0573 -3.03 + 125.0596 C7H9O2+ 1 125.0597 -0.55 + 130.0648 C9H8N+ 1 130.0651 -2.41 + 155.0603 C10H7N2+ 1 155.0604 -0.46 + 158.0598 C10H8NO+ 1 158.06 -1.66 + 167.0604 C11H7N2+ 1 167.0604 0.32 + 172.0756 C11H10NO+ 1 172.0757 -0.73 + 174.0915 C11H12NO+ 1 174.0913 0.79 + 184.063 C11H8N2O+ 1 184.0631 -0.76 + 185.0709 C11H9N2O+ 1 185.0709 -0.08 + 227.1175 C14H15N2O+ 2 227.1179 -1.91 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0387 629649.8 48 + 77.0385 1278679.8 98 + 79.0541 1236233.9 94 + 92.0257 4836388 371 + 95.0491 13004897 999 + 105.0448 4383613 336 + 117.0569 312792.5 24 + 125.0596 2722743.8 209 + 130.0648 409172.9 31 + 155.0603 1073137.4 82 + 158.0598 417434.2 32 + 167.0604 159380.8 12 + 172.0756 379392.5 29 + 174.0915 432496.6 33 + 184.063 1937615.1 148 + 185.0709 2408375 185 + 227.1175 516449.9 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01104207.txt b/Eawag/MSBNK-Eawag-EQ01104207.txt new file mode 100644 index 0000000000..55cbbe13eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01104207.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01104207 +RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11042 +CH$NAME: Apixaban +CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C25H25N5O4 +CH$EXACT_MASS: 459.1906543 +CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N +CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) +CH$LINK: CAS 503612-47-3 +CH$LINK: CHEBI 72296 +CH$LINK: KEGG D03213 +CH$LINK: PUBCHEM CID:10182969 +CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8358471 +AC$INSTRUMENT: Q Exactive +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.009 min +MS$FOCUSED_ION: BASE_PEAK 460.1976 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052e-9300000000-287ffa3aa3fea482472a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0307 C5H4+ 1 64.0308 -0.15 + 65.0386 C5H5+ 1 65.0386 0.58 + 77.0385 C6H5+ 1 77.0386 -0.82 + 79.0542 C6H7+ 1 79.0542 -0.9 + 92.0257 C6H4O+ 1 92.0257 0.28 + 95.0492 C6H7O+ 1 95.0491 0.11 + 105.0447 C6H5N2+ 1 105.0447 0.07 + 118.065 C8H8N+ 1 118.0651 -0.77 + 130.0652 C9H8N+ 1 130.0651 0.41 + 143.0603 C9H7N2+ 1 143.0604 -0.31 + 155.0604 C10H7N2+ 1 155.0604 0.13 + 156.0685 C10H8N2+ 1 156.0682 1.73 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 64.0307 1391357.8 175 + 65.0386 788152.4 99 + 77.0385 2588688.8 326 + 79.0542 268490.1 33 + 92.0257 5787450 730 + 95.0492 7918379.5 999 + 105.0447 2590301.5 326 + 118.065 969466.6 122 + 130.0652 642124.7 81 + 143.0603 421402.5 53 + 155.0604 1581331.9 199 + 156.0685 616899.1 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107101.txt b/Eawag/MSBNK-Eawag-EQ01107101.txt new file mode 100644 index 0000000000..f5b39f540b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107101.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01107101 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00fr-9600000000-c9742f454472d5b176a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.9 + 72.0443 C3H6NO+ 1 72.0444 -0.91 + 128.1068 C7H14NO+ 1 128.107 -1.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0698 3030099.2 16 + 72.0443 184003840 999 + 128.1068 134555552 730 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107102.txt b/Eawag/MSBNK-Eawag-EQ01107102.txt new file mode 100644 index 0000000000..b82f97e989 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107102.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01107102 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-8fc100b8cbc75508e391 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.77 + 57.0698 C4H9+ 1 57.0699 -0.97 + 72.0443 C3H6NO+ 1 72.0444 -0.8 + 128.1068 C7H14NO+ 1 128.107 -1.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0178 7496938 31 + 57.0698 11145201 46 + 72.0443 238022928 999 + 128.1068 27579352 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107103.txt b/Eawag/MSBNK-Eawag-EQ01107103.txt new file mode 100644 index 0000000000..80c1e8aaa5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107103.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01107103 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-18716cabdffc5c20fe80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.57 + 57.0698 C4H9+ 1 57.0699 -0.57 + 72.0443 C3H6NO+ 1 72.0444 -0.59 + 128.1069 C7H14NO+ 1 128.107 -0.42 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0178 32229732 111 + 57.0698 30570260 105 + 72.0443 288519776 999 + 128.1069 4066776.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107104.txt b/Eawag/MSBNK-Eawag-EQ01107104.txt new file mode 100644 index 0000000000..aca9466ba7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107104.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01107104 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-9000000000-5a216870c0a84a46907a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.63 + 57.0698 C4H9+ 1 57.0699 -0.63 + 72.0443 C3H6NO+ 1 72.0444 -0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 60900864 325 + 57.0698 36267092 193 + 72.0443 186778752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107105.txt b/Eawag/MSBNK-Eawag-EQ01107105.txt new file mode 100644 index 0000000000..fe2e128566 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107105.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01107105 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-9000000000-cf6228f7277aef638393 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.05 + 57.0698 C4H9+ 1 57.0699 -0.9 + 72.0443 C3H6NO+ 1 72.0444 -1.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 85332448 783 + 57.0698 31637350 290 + 72.0443 108758376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107106.txt b/Eawag/MSBNK-Eawag-EQ01107106.txt new file mode 100644 index 0000000000..b26ab49381 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107106.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01107106 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-319da9efc938c0c7e525 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.31 + 54.0339 C3H4N+ 1 54.0338 1.55 + 55.0178 C3H3O+ 1 55.0178 -0.29 + 57.0699 C4H9+ 1 57.0699 -0.23 + 72.0444 C3H6NO+ 1 72.0444 -0.17 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.0131 1858382.9 20 + 54.0339 1300895.6 14 + 55.0178 88954816 999 + 57.0699 23219756 260 + 72.0444 51503952 578 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107107.txt b/Eawag/MSBNK-Eawag-EQ01107107.txt new file mode 100644 index 0000000000..2854d8f79c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107107.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01107107 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-46d5bd3af265d91e2e66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -0.72 + 44.0131 CH2NO+ 1 44.0131 -0.66 + 54.0338 C3H4N+ 1 54.0338 -0.57 + 55.0178 C3H3O+ 1 55.0178 -0.15 + 57.0699 C4H9+ 1 57.0699 0.17 + 72.0444 C3H6NO+ 1 72.0444 -0.17 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0385 1986412.5 21 + 44.0131 2760754.2 30 + 54.0338 2868525.2 31 + 55.0178 91788440 999 + 57.0699 12665333 137 + 72.0444 15366666 167 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107108.txt b/Eawag/MSBNK-Eawag-EQ01107108.txt new file mode 100644 index 0000000000..b2817b09ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107108.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01107108 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-780ef0fd8284d5832de6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.25 + 44.0131 CH2NO+ 1 44.0131 0.04 + 44.0494 C2H6N+ 1 44.0495 -2.58 + 54.0338 C3H4N+ 1 54.0338 -1 + 55.0178 C3H3O+ 1 55.0178 -0.29 + 57.0699 C4H9+ 1 57.0699 -0.1 + 72.0444 C3H6NO+ 1 72.0444 -0.27 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.0386 1645801.8 37 + 44.0131 2630523.5 60 + 44.0494 552770.6 12 + 54.0338 2625658 60 + 55.0178 43446960 999 + 57.0699 3727140.2 85 + 72.0444 2138953 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107109.txt b/Eawag/MSBNK-Eawag-EQ01107109.txt new file mode 100644 index 0000000000..a08a2e4086 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107109.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01107109 +RECORD_TITLE: tert-Butylacrylamide; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11071 +CH$NAME: tert-Butylacrylamide +CH$NAME: N-Tert-butylacrylamide +CH$NAME: N-tert-butylprop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H13NO +CH$EXACT_MASS: 127.099714 +CH$SMILES: CC(C)(C)NC(=O)C=C +CH$IUPAC: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) +CH$LINK: CAS 107-58-4 +CH$LINK: PUBCHEM CID:7877 +CH$LINK: INCHIKEY XFHJDMUEHUHAJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7589 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.893 min +MS$FOCUSED_ION: BASE_PEAK 128.1068 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-49bf187634ee6650996e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.44 + 44.0495 C2H6N+ 1 44.0495 1.57 + 54.0338 C3H4N+ 1 54.0338 -1.28 + 55.0178 C3H3O+ 1 55.0178 0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0386 1327377.5 74 + 44.0495 204053.7 11 + 54.0338 1920436 108 + 55.0178 17710370 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107201.txt b/Eawag/MSBNK-Eawag-EQ01107201.txt new file mode 100644 index 0000000000..13025814e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01107201 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-36d3fbe33854e982426b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.102 C12H13N2O+ 1 201.1022 -1.38 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 201.102 311249856 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107202.txt b/Eawag/MSBNK-Eawag-EQ01107202.txt new file mode 100644 index 0000000000..2b664d489d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107202.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01107202 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0090000000-b929ca4aa00d3cb9b399 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0442 C6H6NO+ 1 108.0444 -1.46 + 201.102 C12H13N2O+ 1 201.1022 -1.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 108.0442 12022905 50 + 201.102 236288624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107203.txt b/Eawag/MSBNK-Eawag-EQ01107203.txt new file mode 100644 index 0000000000..81da826b36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107203.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01107203 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zfr-0690000000-b5d05f034f460cff1cd9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0493 C5H6N+ 1 80.0495 -1.86 + 93.0573 C6H7N+ 1 93.0573 0.19 + 94.0649 C6H8N+ 1 94.0651 -2.55 + 108.0442 C6H6NO+ 1 108.0444 -1.46 + 156.0809 C11H10N+ 1 156.0808 0.98 + 184.0755 C12H10NO+ 1 184.0757 -1.24 + 200.0945 C12H12N2O+ 1 200.0944 0.43 + 201.102 C12H13N2O+ 1 201.1022 -1.23 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 80.0493 2273583.5 15 + 93.0573 2545618.8 17 + 94.0649 2745787 19 + 108.0442 93650880 648 + 156.0809 2247365.2 15 + 184.0755 7381161 51 + 200.0945 1967470.6 13 + 201.102 144355920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107204.txt b/Eawag/MSBNK-Eawag-EQ01107204.txt new file mode 100644 index 0000000000..371c13c9aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107204.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01107204 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1920000000-62fdaa319f6f86910113 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0494 C5H6N+ 1 80.0495 -1 + 93.0572 C6H7N+ 1 93.0573 -1.37 + 94.0651 C6H8N+ 1 94.0651 -0.6 + 108.0442 C6H6NO+ 1 108.0444 -1.32 + 109.0523 C6H7NO+ 1 109.0522 1.06 + 129.07 C10H9+ 1 129.0699 0.67 + 156.0808 C11H10N+ 1 156.0808 -0.09 + 184.0754 C12H10NO+ 1 184.0757 -1.32 + 201.1021 C12H13N2O+ 1 201.1022 -0.62 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 80.0494 13237487 115 + 93.0572 6859723.5 59 + 94.0651 2174868.2 18 + 108.0442 114958792 999 + 109.0523 1343349.5 11 + 129.07 2385409 20 + 156.0808 9635314 83 + 184.0754 8636086 75 + 201.1021 33640240 292 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107205.txt b/Eawag/MSBNK-Eawag-EQ01107205.txt new file mode 100644 index 0000000000..ef6f37d087 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107205.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01107205 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3900000000-f6fcf43837cf68f1082e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0494 C5H6N+ 1 80.0495 -1 + 93.0572 C6H7N+ 1 93.0573 -1.21 + 94.0651 C6H8N+ 1 94.0651 -0.12 + 108.0443 C6H6NO+ 1 108.0444 -1.18 + 109.052 C6H7NO+ 1 109.0522 -2.01 + 128.0619 C10H8+ 1 128.0621 -1.48 + 129.0697 C10H9+ 1 129.0699 -1.22 + 130.0649 C9H8N+ 1 130.0651 -2.11 + 139.054 C11H7+ 1 139.0542 -1.63 + 156.0807 C11H10N+ 1 156.0808 -0.39 + 184.0752 C12H10NO+ 1 184.0757 -2.57 + 200.0946 C12H12N2O+ 1 200.0944 0.74 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 80.0494 40193348 337 + 93.0572 13153996 110 + 94.0651 1362572.2 11 + 108.0443 119052560 999 + 109.052 1704570.1 14 + 128.0619 2120164.2 17 + 129.0697 4726853 39 + 130.0649 2003040.1 16 + 139.054 1485009.1 12 + 156.0807 14708322 123 + 184.0752 3445314 28 + 200.0946 3136803 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107206.txt b/Eawag/MSBNK-Eawag-EQ01107206.txt new file mode 100644 index 0000000000..82f39666ee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107206.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01107206 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a59-7900000000-cc30965502ab706e7ef2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.41 + 66.0464 C5H6+ 1 66.0464 -0.05 + 76.0308 C6H4+ 1 76.0308 0.08 + 80.0494 C5H6N+ 1 80.0495 -0.81 + 93.0572 C6H7N+ 1 93.0573 -0.63 + 94.065 C6H8N+ 1 94.0651 -1.58 + 108.0443 C6H6NO+ 1 108.0444 -0.9 + 128.0618 C10H8+ 1 128.0621 -1.95 + 129.0698 C10H9+ 1 129.0699 -0.51 + 130.0651 C9H8N+ 1 130.0651 0 + 139.0541 C11H7+ 1 139.0542 -1.19 + 154.065 C11H8N+ 1 154.0651 -0.82 + 156.0807 C11H10N+ 1 156.0808 -0.19 + 200.0941 C12H12N2O+ 1 200.0944 -1.55 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.0386 2714593.2 31 + 66.0464 1525303.1 17 + 76.0308 903282.4 10 + 80.0494 67988248 795 + 93.0572 14964786 175 + 94.065 1029162.9 12 + 108.0443 85397760 999 + 128.0618 5004154 58 + 129.0698 4055960.2 47 + 130.0651 4041242 47 + 139.0541 1879356.1 21 + 154.065 2055021.2 24 + 156.0807 9497476 111 + 200.0941 1308184.1 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107207.txt b/Eawag/MSBNK-Eawag-EQ01107207.txt new file mode 100644 index 0000000000..e1393b0227 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107207.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01107207 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9400000000-f49b301f710c36b20c28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.03 + 65.0385 C5H5+ 1 65.0386 -1.5 + 66.0463 C5H6+ 1 66.0464 -0.98 + 76.0307 C6H4+ 1 76.0308 -0.52 + 80.0494 C5H6N+ 1 80.0495 -0.9 + 92.0493 C6H6N+ 1 92.0495 -2.25 + 93.0572 C6H7N+ 1 93.0573 -0.8 + 103.054 C8H7+ 1 103.0542 -2.21 + 108.0443 C6H6NO+ 1 108.0444 -0.9 + 115.054 C9H7+ 1 115.0542 -1.96 + 128.0618 C10H8+ 1 128.0621 -1.95 + 130.0649 C9H8N+ 1 130.0651 -1.99 + 139.0541 C11H7+ 1 139.0542 -1.08 + 155.0603 C10H7N2+ 1 155.0604 -0.29 + 156.0806 C11H10N+ 1 156.0808 -0.87 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 53.0385 13089167 172 + 65.0385 3364692.2 44 + 66.0463 4321885.5 56 + 76.0307 3706929.2 48 + 80.0494 76001424 999 + 92.0493 1789012.1 23 + 93.0572 10683673 140 + 103.054 1691734.5 22 + 108.0443 33729352 443 + 115.054 938277.1 12 + 128.0618 7146581 93 + 130.0649 4211912 55 + 139.0541 1681342.2 22 + 155.0603 1361032.5 17 + 156.0806 815445.6 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107208.txt b/Eawag/MSBNK-Eawag-EQ01107208.txt new file mode 100644 index 0000000000..f841d4abf3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107208.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01107208 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9100000000-f9f6464c517750664d4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.04 + 51.0229 C4H3+ 1 51.0229 -0.61 + 53.0385 C4H5+ 1 53.0386 -0.74 + 54.0338 C3H4N+ 1 54.0338 -1.35 + 65.0385 C5H5+ 1 65.0386 -1.27 + 66.0464 C5H6+ 1 66.0464 -0.52 + 76.0306 C6H4+ 1 76.0308 -1.42 + 80.0494 C5H6N+ 1 80.0495 -0.81 + 89.0383 C7H5+ 1 89.0386 -2.6 + 92.0494 C6H6N+ 1 92.0495 -0.43 + 93.0573 C6H7N+ 1 93.0573 -0.39 + 103.054 C8H7+ 1 103.0542 -2.58 + 108.0443 C6H6NO+ 1 108.0444 -0.97 + 115.0539 C9H7+ 1 115.0542 -2.55 + 127.0541 C10H7+ 1 127.0542 -1.38 + 128.0619 C10H8+ 1 128.0621 -0.88 + 154.0649 C11H8N+ 1 154.0651 -1.51 + 155.0605 C10H7N2+ 1 155.0604 0.99 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.015 3272551 49 + 51.0229 1239540.5 18 + 53.0385 24471458 369 + 54.0338 1366798.5 20 + 65.0385 5925102.5 89 + 66.0464 5041904.5 76 + 76.0306 5785638.5 87 + 80.0494 66135184 999 + 89.0383 1316635.8 19 + 92.0494 1564549.2 23 + 93.0573 5751820 86 + 103.054 2135967.2 32 + 108.0443 10249286 154 + 115.0539 978829.6 14 + 127.0541 1060575.1 16 + 128.0619 5325084 80 + 154.0649 1876680.6 28 + 155.0605 850842.6 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107209.txt b/Eawag/MSBNK-Eawag-EQ01107209.txt new file mode 100644 index 0000000000..f33dd38205 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107209.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01107209 +RECORD_TITLE: 4,4`-Oxydianiline; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11072 +CH$NAME: 4,4`-Oxydianiline +CH$NAME: 4-(4-aminophenoxy)aniline +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H12N2O +CH$EXACT_MASS: 200.094963 +CH$SMILES: NC1=CC=C(OC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 101-80-4 +CH$LINK: CHEBI 34384 +CH$LINK: KEGG C14759 +CH$LINK: PUBCHEM CID:7579 +CH$LINK: INCHIKEY HLBLWEWZXPIGSM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7298 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-226 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.535 min +MS$FOCUSED_ION: BASE_PEAK 201.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 201.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ue9-9000000000-43ce10b426dd88eecf16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.27 + 51.0229 C4H3+ 1 51.0229 0.29 + 53.0385 C4H5+ 1 53.0386 -1.03 + 54.0337 C3H4N+ 1 54.0338 -2.06 + 63.023 C5H3+ 1 63.0229 1.08 + 65.0384 C5H5+ 1 65.0386 -2.32 + 66.0463 C5H6+ 1 66.0464 -1.55 + 76.0307 C6H4+ 1 76.0308 -1.12 + 80.0494 C5H6N+ 1 80.0495 -1.09 + 89.0385 C7H5+ 1 89.0386 -1.23 + 92.0497 C6H6N+ 1 92.0495 2.56 + 93.0573 C6H7N+ 1 93.0573 -0.22 + 108.0443 C6H6NO+ 1 108.0444 -0.68 + 128.0619 C10H8+ 1 128.0621 -1 + 201.1022 C12H13N2O+ 1 201.1022 -0.39 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.015 6196714.5 163 + 51.0229 2778429.8 73 + 53.0385 29018416 766 + 54.0337 2101915.8 55 + 63.023 1262900.8 33 + 65.0384 6680605 176 + 66.0463 3209992 84 + 76.0307 4723278 124 + 80.0494 37822064 999 + 89.0385 1845886.4 48 + 92.0497 561478.8 14 + 93.0573 2070192.5 54 + 108.0443 2649450.2 69 + 128.0619 2002454.9 52 + 201.1022 7846365.5 207 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107301.txt b/Eawag/MSBNK-Eawag-EQ01107301.txt new file mode 100644 index 0000000000..a2559b6540 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107301.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01107301 +RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11073 +CH$NAME: 2-Naphthylamine +CH$NAME: naphthalen-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.0734993 +CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 +CH$LINK: CAS 91-59-8 +CH$LINK: CHEBI 27878 +CH$LINK: KEGG C02227 +CH$LINK: PUBCHEM CID:7057 +CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6790 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min +MS$FOCUSED_ION: BASE_PEAK 144.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-37fcdb0034b7d45cdf9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0806 C10H10N+ 1 144.0808 -0.93 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 144.0806 251312816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107302.txt b/Eawag/MSBNK-Eawag-EQ01107302.txt new file mode 100644 index 0000000000..738e642373 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107302.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01107302 +RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11073 +CH$NAME: 2-Naphthylamine +CH$NAME: naphthalen-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.0734993 +CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 +CH$LINK: CAS 91-59-8 +CH$LINK: CHEBI 27878 +CH$LINK: KEGG C02227 +CH$LINK: PUBCHEM CID:7057 +CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6790 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min +MS$FOCUSED_ION: BASE_PEAK 144.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-06cea00dc4cc3334aab2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0807 C10H10N+ 1 144.0808 -0.5 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 144.0807 245241792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107303.txt b/Eawag/MSBNK-Eawag-EQ01107303.txt new file mode 100644 index 0000000000..b815e1af58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107303.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01107303 +RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11073 +CH$NAME: 2-Naphthylamine +CH$NAME: naphthalen-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.0734993 +CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 +CH$LINK: CAS 91-59-8 +CH$LINK: CHEBI 27878 +CH$LINK: KEGG C02227 +CH$LINK: PUBCHEM CID:7057 +CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6790 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min +MS$FOCUSED_ION: BASE_PEAK 144.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-a7e3fd5a3df00551d478 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0696 C9H9+ 1 117.0699 -2.12 + 143.0728 C10H9N+ 1 143.073 -1.27 + 144.0806 C10H10N+ 1 144.0808 -1.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 117.0696 2703409.8 13 + 143.0728 3313894 16 + 144.0806 200634720 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107304.txt b/Eawag/MSBNK-Eawag-EQ01107304.txt new file mode 100644 index 0000000000..0a0691bb07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107304.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01107304 +RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11073 +CH$NAME: 2-Naphthylamine +CH$NAME: naphthalen-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.0734993 +CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 +CH$LINK: CAS 91-59-8 +CH$LINK: CHEBI 27878 +CH$LINK: KEGG C02227 +CH$LINK: PUBCHEM CID:7057 +CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6790 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min +MS$FOCUSED_ION: BASE_PEAK 144.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-45cd149685cac2079a3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0542 C8H7+ 1 103.0542 -0.51 + 117.0697 C9H9+ 1 117.0699 -1.21 + 127.054 C10H7+ 1 127.0542 -1.56 + 143.0729 C10H9N+ 1 143.073 -0.1 + 144.0807 C10H10N+ 1 144.0808 -0.82 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 103.0542 1913340 13 + 117.0697 9292493 63 + 127.054 2778883 18 + 143.0729 12344861 84 + 144.0807 146470000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107305.txt b/Eawag/MSBNK-Eawag-EQ01107305.txt new file mode 100644 index 0000000000..ce46a5bc5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107305.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01107305 +RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11073 +CH$NAME: 2-Naphthylamine +CH$NAME: naphthalen-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.0734993 +CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 +CH$LINK: CAS 91-59-8 +CH$LINK: CHEBI 27878 +CH$LINK: KEGG C02227 +CH$LINK: PUBCHEM CID:7057 +CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6790 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min +MS$FOCUSED_ION: BASE_PEAK 144.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-5ec3a08fb17a6bff0dad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0541 C8H7+ 1 103.0542 -1.47 + 115.0539 C9H7+ 1 115.0542 -2.75 + 117.0698 C9H9+ 1 117.0699 -0.3 + 127.0541 C10H7+ 1 127.0542 -1.14 + 143.0729 C10H9N+ 1 143.073 -0.21 + 144.0807 C10H10N+ 1 144.0808 -0.29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 103.0541 3231107.5 55 + 115.0539 739715.6 12 + 117.0698 10053613 172 + 127.0541 6673362.5 114 + 143.0729 15001510 257 + 144.0807 58243656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107306.txt b/Eawag/MSBNK-Eawag-EQ01107306.txt new file mode 100644 index 0000000000..8a7c930ca6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107306.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01107306 +RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11073 +CH$NAME: 2-Naphthylamine +CH$NAME: naphthalen-2-amine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.0734993 +CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 +CH$LINK: CAS 91-59-8 +CH$LINK: CHEBI 27878 +CH$LINK: KEGG C02227 +CH$LINK: PUBCHEM CID:7057 +CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6790 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min +MS$FOCUSED_ION: BASE_PEAK 144.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0900000000-7c6cd24c948dfd5b912c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0542 C8H7+ 1 103.0542 -0.58 + 115.0541 C9H7+ 1 115.0542 -0.96 + 117.0698 C9H9+ 1 117.0699 -0.3 + 127.0542 C10H7+ 1 127.0542 -0.6 + 128.0615 C10H8+ 1 128.0621 -4.22 + 143.073 C10H9N+ 1 143.073 0.11 + 144.0808 C10H10N+ 1 144.0808 0.13 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 103.0542 3896137.2 186 + 115.0541 2013850 96 + 117.0698 9595842 459 + 127.0542 17016692 814 + 128.0615 1248195.5 59 + 143.073 16192023 774 + 144.0808 20879536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107501.txt b/Eawag/MSBNK-Eawag-EQ01107501.txt new file mode 100644 index 0000000000..0c4ffbc12e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01107501 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0090000000-f37e8b6ed604e8d01e15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0778 C16H10+ 1 202.0777 0.59 + 278.2113 C17H28NO2+ 1 278.2115 -0.68 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0778 13411084 35 + 278.2113 378519744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107502.txt b/Eawag/MSBNK-Eawag-EQ01107502.txt new file mode 100644 index 0000000000..94b80949cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107502.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01107502 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0190000000-a6ea42f0e07e4a1a1932 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.0626 C8H9NO2+ 1 151.0628 -0.96 + 166.0861 C9H12NO2+ 1 166.0863 -0.66 + 202.0776 C16H10+ 1 202.0777 -0.39 + 278.2113 C17H28NO2+ 1 278.2115 -0.57 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 151.0626 3659262.8 13 + 166.0861 57678604 205 + 202.0776 14287562 50 + 278.2113 280150624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107503.txt b/Eawag/MSBNK-Eawag-EQ01107503.txt new file mode 100644 index 0000000000..7b07f6ea83 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107503.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01107503 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0920000000-74e0014fd80cfc3cb752 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0967 C8H12N+ 1 122.0964 1.84 + 151.0627 C8H9NO2+ 1 151.0628 -0.66 + 166.0861 C9H12NO2+ 1 166.0863 -0.76 + 202.0777 C16H10+ 1 202.0777 0.06 + 278.2114 C17H28NO2+ 1 278.2115 -0.13 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 122.0967 2400176.2 10 + 151.0627 78282728 338 + 166.0861 230957216 999 + 202.0777 14890657 64 + 278.2114 66661736 288 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107504.txt b/Eawag/MSBNK-Eawag-EQ01107504.txt new file mode 100644 index 0000000000..019e421bf4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107504.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01107504 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-0900000000-bb9c75d9f3f062f2137e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.15 + 122.0961 C8H12N+ 1 122.0964 -2.53 + 134.0601 C8H8NO+ 1 134.06 0.25 + 150.0545 C8H8NO2+ 1 150.055 -2.92 + 151.0627 C8H9NO2+ 1 151.0628 -0.66 + 166.0861 C9H12NO2+ 1 166.0863 -0.66 + 202.0776 C16H10+ 1 202.0777 -0.47 + 278.2115 C17H28NO2+ 1 278.2115 0.2 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 107.073 5076548 31 + 122.0961 3192303.8 19 + 134.0601 2458931.5 15 + 150.0545 3114582.8 19 + 151.0627 160720400 999 + 166.0861 105163624 653 + 202.0776 13728947 85 + 278.2115 2021171.8 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107505.txt b/Eawag/MSBNK-Eawag-EQ01107505.txt new file mode 100644 index 0000000000..8bb9731677 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107505.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01107505 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-69c421bd198b2c5efaf4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0729 C7H9N+ 1 107.073 -0.06 + 122.0962 C8H12N+ 1 122.0964 -2.03 + 134.06 C8H8NO+ 1 134.06 -0.44 + 150.0549 C8H8NO2+ 1 150.055 -0.58 + 151.0627 C8H9NO2+ 1 151.0628 -0.66 + 166.0862 C9H12NO2+ 1 166.0863 -0.39 + 202.0777 C16H10+ 1 202.0777 0.06 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 107.0729 7855944.5 32 + 122.0962 2479905.5 10 + 134.06 17705280 73 + 150.0549 23562908 98 + 151.0627 240056368 999 + 166.0862 38739040 161 + 202.0777 13449841 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107506.txt b/Eawag/MSBNK-Eawag-EQ01107506.txt new file mode 100644 index 0000000000..336e4133bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107506.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01107506 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-79f8da17b9003dfc5861 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0651 C7H8N+ 1 106.0651 0.22 + 107.0731 C7H9N+ 1 107.073 1.51 + 134.0599 C8H8NO+ 1 134.06 -0.78 + 150.0549 C8H8NO2+ 1 150.055 -0.68 + 151.0627 C8H9NO2+ 1 151.0628 -0.66 + 166.0863 C9H12NO2+ 1 166.0863 0.44 + 202.0778 C16H10+ 1 202.0777 0.29 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 106.0651 5522361.5 37 + 107.0731 4862144 32 + 134.0599 42343880 286 + 150.0549 55232196 374 + 151.0627 147455168 999 + 166.0863 5883055.5 39 + 202.0778 15174476 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107507.txt b/Eawag/MSBNK-Eawag-EQ01107507.txt new file mode 100644 index 0000000000..30ebb2869e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107507.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01107507 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ue9-0900000000-3bd63b223f75e24811d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.74 + 77.0387 C6H5+ 1 77.0386 1.53 + 78.0461 C6H6+ 1 78.0464 -3.62 + 79.0542 C6H7+ 1 79.0542 0.05 + 95.049 C6H7O+ 1 95.0491 -1.8 + 106.0651 C7H8N+ 1 106.0651 -0.28 + 107.0732 C7H9N+ 1 107.073 1.93 + 134.06 C8H8NO+ 1 134.06 -0.32 + 150.0549 C8H8NO2+ 1 150.055 -0.27 + 151.0628 C8H9NO2+ 1 151.0628 -0.05 + 202.0778 C16H10+ 1 202.0777 0.29 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0385 2732229.2 27 + 77.0387 1217960.5 12 + 78.0461 1035080.1 10 + 79.0542 13714052 135 + 95.049 3302147.5 32 + 106.0651 22112480 219 + 107.0732 1676827.1 16 + 134.06 79227544 784 + 150.0549 100833456 999 + 151.0628 35878140 355 + 202.0778 14487296 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107508.txt b/Eawag/MSBNK-Eawag-EQ01107508.txt new file mode 100644 index 0000000000..f57d7ddd71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107508.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01107508 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ugi-6900000000-914e9a956b8c0d645a3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.06 + 65.0385 C5H5+ 1 65.0386 -0.68 + 77.0386 C6H5+ 1 77.0386 0.24 + 78.0465 C6H6+ 1 78.0464 0.97 + 79.0542 C6H7+ 1 79.0542 -0.62 + 95.0492 C6H7O+ 1 95.0491 0.29 + 96.0445 C5H6NO+ 1 96.0444 1.38 + 104.0495 C7H6N+ 1 104.0495 -0.02 + 105.0577 C7H7N+ 1 105.0573 3.55 + 106.0651 C7H8N+ 1 106.0651 -0.43 + 134.06 C8H8NO+ 1 134.06 -0.44 + 150.0549 C8H8NO2+ 1 150.055 -0.27 + 151.0628 C8H9NO2+ 1 151.0628 -0.15 + 202.0777 C16H10+ 1 202.0777 0.21 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.0386 4193859.5 85 + 65.0385 21411826 438 + 77.0386 3986100 81 + 78.0465 5985445 122 + 79.0542 32862294 672 + 95.0492 13721255 280 + 96.0445 1882422.1 38 + 104.0495 4508714.5 92 + 105.0577 1375821.2 28 + 106.0651 26733184 546 + 134.06 37589092 769 + 150.0549 48830960 999 + 151.0628 2749437.2 56 + 202.0777 12341104 252 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107509.txt b/Eawag/MSBNK-Eawag-EQ01107509.txt new file mode 100644 index 0000000000..775a83669a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107509.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01107509 +RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11075 +CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C17H27NO2 +CH$EXACT_MASS: 277.2041791 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 +CH$LINK: CAS 21245-02-3 +CH$LINK: CHEBI 135932 +CH$LINK: KEGG D05335 +CH$LINK: PUBCHEM CID:30541 +CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28343 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min +MS$FOCUSED_ION: BASE_PEAK 278.2111 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fvj-9210000000-d9fa9d2815e674378f57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.39 + 53.0385 C4H5+ 1 53.0386 -1.17 + 65.0385 C5H5+ 1 65.0386 -0.91 + 77.0385 C6H5+ 1 77.0386 -0.65 + 78.0464 C6H6+ 1 78.0464 -0.3 + 79.0542 C6H7+ 1 79.0542 -0.81 + 94.0414 C6H6O+ 1 94.0413 1.08 + 95.049 C6H7O+ 1 95.0491 -0.99 + 104.0494 C7H6N+ 1 104.0495 -0.68 + 105.0574 C7H7N+ 1 105.0573 1.3 + 106.0651 C7H8N+ 1 106.0651 -0.43 + 134.0598 C8H8NO+ 1 134.06 -1.69 + 150.0548 C8H8NO2+ 1 150.055 -0.78 + 202.0776 C16H10+ 1 202.0777 -0.47 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0229 4557850.5 116 + 53.0385 5669754 144 + 65.0385 39200152 999 + 77.0385 8658177 220 + 78.0464 6612514 168 + 79.0542 24085896 613 + 94.0414 1409957 35 + 95.049 23021622 586 + 104.0494 3329035.2 84 + 105.0574 952678.9 24 + 106.0651 11128587 283 + 134.0598 8199959 208 + 150.0548 10231578 260 + 202.0776 13391748 341 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107701.txt b/Eawag/MSBNK-Eawag-EQ01107701.txt new file mode 100644 index 0000000000..cc9b29a8cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107701.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01107701 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0090000000-0cd2042cd48ce1db6d47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0245 C3H4N3O3+ 1 130.0247 -1.85 + 186.0508 C6H8N3O4+ 1 186.0509 -0.7 + 242.0768 C9H12N3O5+ 1 242.0771 -1.43 + 298.1031 C12H16N3O6+ 1 298.1034 -0.99 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 130.0245 3212438 44 + 186.0508 2572604.5 35 + 242.0768 1073552.4 14 + 298.1031 72565216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107702.txt b/Eawag/MSBNK-Eawag-EQ01107702.txt new file mode 100644 index 0000000000..4275ee2ea1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107702.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01107702 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-3930000000-49a27c2c09f614b5f2de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.54 + 56.0494 C3H6N+ 1 56.0495 -1.17 + 57.0334 C3H5O+ 1 57.0335 -1.29 + 59.049 C3H7O+ 1 59.0491 -3.18 + 74.0598 C3H8NO+ 1 74.06 -3.45 + 82.0287 C4H4NO+ 1 82.0287 -0.95 + 87.0188 C2H3N2O2+ 1 87.0189 -1.45 + 99.0188 C3H3N2O2+ 1 99.0189 -0.93 + 100.0393 C4H6NO2+ 1 100.0393 -0.46 + 113.0346 C4H5N2O2+ 1 113.0346 0.05 + 125.0342 C5H5N2O2+ 1 125.0346 -2.74 + 130.0246 C3H4N3O3+ 1 130.0247 -1.15 + 143.045 C5H7N2O3+ 1 143.0451 -0.74 + 156.0403 C5H6N3O3+ 1 156.0404 -0.17 + 168.0402 C6H6N3O3+ 1 168.0404 -1.27 + 186.0509 C6H8N3O4+ 1 186.0509 -0.13 + 224.0664 C9H10N3O4+ 1 224.0666 -0.73 + 242.0773 C9H12N3O5+ 1 242.0771 0.47 + 298.1033 C12H16N3O6+ 1 298.1034 -0.17 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0178 823048.7 34 + 56.0494 551743.4 22 + 57.0334 1874492.2 78 + 59.049 286676.6 11 + 74.0598 311159.8 12 + 82.0287 9702360 403 + 87.0188 1586583.2 66 + 99.0188 769445.2 32 + 100.0393 1762059.1 73 + 113.0346 804093.2 33 + 125.0342 1436592.9 59 + 130.0246 23995920 999 + 143.045 2612804.2 108 + 156.0403 2861359.2 119 + 168.0402 1778221.5 74 + 186.0509 6723850 279 + 224.0664 1184764.5 49 + 242.0773 2799343.5 116 + 298.1033 12360327 514 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107703.txt b/Eawag/MSBNK-Eawag-EQ01107703.txt new file mode 100644 index 0000000000..18a83817b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107703.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01107703 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9800000000-5ce4324cb021bc3e950d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.28 + 55.0178 C3H3O+ 1 55.0178 -0.91 + 56.0131 C2H2NO+ 1 56.0131 -0.54 + 56.0494 C3H6N+ 1 56.0495 -1.44 + 57.0334 C3H5O+ 1 57.0335 -1.09 + 59.049 C3H7O+ 1 59.0491 -1.95 + 69.9922 C2NO2+ 1 69.9924 -1.9 + 70.0287 C3H4NO+ 1 70.0287 -1.26 + 74.06 C3H8NO+ 1 74.06 -1.19 + 82.0286 C4H4NO+ 1 82.0287 -1.23 + 87.0188 C2H3N2O2+ 1 87.0189 -1.28 + 99.0188 C3H3N2O2+ 1 99.0189 -1.08 + 100.0391 C4H6NO2+ 1 100.0393 -1.98 + 113.0343 C4H5N2O2+ 1 113.0346 -1.84 + 125.0343 C5H5N2O2+ 1 125.0346 -1.88 + 130.0245 C3H4N3O3+ 1 130.0247 -1.38 + 143.0451 C5H7N2O3+ 1 143.0451 -0.1 + 156.04 C5H6N3O3+ 1 156.0404 -2.32 + 168.0405 C6H6N3O3+ 1 168.0404 0.64 + 186.0508 C6H8N3O4+ 1 186.0509 -0.95 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 54.0338 916825.2 34 + 55.0178 1641524.8 61 + 56.0131 1265110.5 47 + 56.0494 1273586.5 47 + 57.0334 4229672 158 + 59.049 593452.4 22 + 69.9922 1069458.4 40 + 70.0287 1464093.8 54 + 74.06 306095 11 + 82.0286 17869996 670 + 87.0188 5400040 202 + 99.0188 2295809 86 + 100.0391 1122536.2 42 + 113.0343 1470683.6 55 + 125.0343 1714284.5 64 + 130.0245 26644938 999 + 143.0451 1031493.2 38 + 156.04 1436037.9 53 + 168.0405 827965.8 31 + 186.0508 1458006.4 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107704.txt b/Eawag/MSBNK-Eawag-EQ01107704.txt new file mode 100644 index 0000000000..7cab448d53 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107704.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01107704 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9300000000-7b7a20bccc1a80b8466a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.78 + 55.0178 C3H3O+ 1 55.0178 -0.08 + 56.0131 C2H2NO+ 1 56.0131 -0.68 + 56.0493 C3H6N+ 1 56.0495 -2.81 + 57.0334 C3H5O+ 1 57.0335 -1.15 + 69.9923 C2NO2+ 1 69.9924 -1.46 + 70.0286 C3H4NO+ 1 70.0287 -1.59 + 82.0287 C4H4NO+ 1 82.0287 -1.04 + 87.0188 C2H3N2O2+ 1 87.0189 -1.1 + 99.0187 C3H3N2O2+ 1 99.0189 -1.7 + 100.0392 C4H6NO2+ 1 100.0393 -1.22 + 113.0344 C4H5N2O2+ 1 113.0346 -1.57 + 125.0347 C5H5N2O2+ 1 125.0346 1.35 + 130.0246 C3H4N3O3+ 1 130.0247 -1.27 + 156.0402 C5H6N3O3+ 1 156.0404 -1.15 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 54.0338 2378633.8 141 + 55.0178 1139385.1 67 + 56.0131 2299357.8 136 + 56.0493 1298379 77 + 57.0334 4205469.5 249 + 69.9923 3843212.8 228 + 70.0286 2665565.2 158 + 82.0287 16838184 999 + 87.0188 8738904 518 + 99.0187 1991502.9 118 + 100.0392 303876.8 18 + 113.0344 993320.7 58 + 125.0347 795613.3 47 + 130.0246 14829893 879 + 156.0402 336886.1 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107705.txt b/Eawag/MSBNK-Eawag-EQ01107705.txt new file mode 100644 index 0000000000..219557383e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107705.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01107705 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9100000000-a8961535e2db663ed94e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.14 + 55.0179 C3H3O+ 1 55.0178 0.27 + 56.013 C2H2NO+ 1 56.0131 -1.02 + 56.0494 C3H6N+ 1 56.0495 -0.83 + 57.0334 C3H5O+ 1 57.0335 -0.82 + 59.0491 C3H7O+ 1 59.0491 -0.92 + 69.9923 C2NO2+ 1 69.9924 -1.03 + 70.0287 C3H4NO+ 1 70.0287 -1.15 + 82.0286 C4H4NO+ 1 82.0287 -1.13 + 87.0188 C2H3N2O2+ 1 87.0189 -1.01 + 99.0187 C3H3N2O2+ 1 99.0189 -1.77 + 113.0347 C4H5N2O2+ 1 113.0346 1.19 + 130.0246 C3H4N3O3+ 1 130.0247 -1.03 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 54.0338 4422241 334 + 55.0179 807681 61 + 56.013 2832178.2 214 + 56.0494 1001835.3 75 + 57.0334 3889207.5 293 + 59.0491 329109.2 24 + 69.9923 7017609.5 530 + 70.0287 2684100.8 202 + 82.0286 13217404 999 + 87.0188 8598087 649 + 99.0187 1180708.9 89 + 113.0347 324994.3 24 + 130.0246 6347016.5 479 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107706.txt b/Eawag/MSBNK-Eawag-EQ01107706.txt new file mode 100644 index 0000000000..352eca4756 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107706.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01107706 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0kv0-9000000000-05182c51136b92398add +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.93 + 55.0179 C3H3O+ 1 55.0178 0.41 + 56.0131 C2H2NO+ 1 56.0131 -0.68 + 56.0494 C3H6N+ 1 56.0495 -0.63 + 57.0335 C3H5O+ 1 57.0335 -0.42 + 59.0492 C3H7O+ 1 59.0491 1.41 + 69.9923 C2NO2+ 1 69.9924 -0.92 + 70.0287 C3H4NO+ 1 70.0287 -1.04 + 82.0287 C4H4NO+ 1 82.0287 -0.95 + 87.0188 C2H3N2O2+ 1 87.0189 -0.75 + 99.0189 C3H3N2O2+ 1 99.0189 0.46 + 130.0245 C3H4N3O3+ 1 130.0247 -1.5 + 203.0825 C11H11N2O2+ 1 203.0815 4.7 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 54.0338 5607267.5 642 + 55.0179 482044.2 55 + 56.0131 2765257.2 316 + 56.0494 653737.9 74 + 57.0335 3172498.2 363 + 59.0492 201080.5 23 + 69.9923 8719535 999 + 70.0287 2228365 255 + 82.0287 7767217.5 889 + 87.0188 5530871.5 633 + 99.0189 456475.8 52 + 130.0245 1983932.8 227 + 203.0825 722191.7 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107707.txt b/Eawag/MSBNK-Eawag-EQ01107707.txt new file mode 100644 index 0000000000..8840e38eb9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107707.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01107707 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gb9-9000000000-7cf12d510f6dfe9f9f0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1 + 55.018 C3H3O+ 1 55.0178 2.55 + 56.013 C2H2NO+ 1 56.0131 -0.81 + 56.0495 C3H6N+ 1 56.0495 0.73 + 57.0334 C3H5O+ 1 57.0335 -1.22 + 69.9923 C2NO2+ 1 69.9924 -0.92 + 70.0287 C3H4NO+ 1 70.0287 -1.04 + 82.0287 C4H4NO+ 1 82.0287 -0.76 + 87.0187 C2H3N2O2+ 1 87.0189 -2.51 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 54.0338 5974516.5 548 + 55.018 268555.3 24 + 56.013 2801520.2 257 + 56.0495 354449.6 32 + 57.0334 1611040.8 147 + 69.9923 10880950 999 + 70.0287 1111264.1 102 + 82.0287 2261464.8 207 + 87.0187 1429387.2 131 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107708.txt b/Eawag/MSBNK-Eawag-EQ01107708.txt new file mode 100644 index 0000000000..1c52a686a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107708.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01107708 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-d67e0a15ed8c505c4c37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.64 + 55.0179 C3H3O+ 1 55.0178 0.54 + 56.0131 C2H2NO+ 1 56.0131 -0.34 + 57.0335 C3H5O+ 1 57.0335 -0.62 + 69.9923 C2NO2+ 1 69.9924 -0.81 + 82.0287 C4H4NO+ 1 82.0287 -0.58 + 203.0821 C11H11N2O2+ 1 203.0815 2.97 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 54.0338 3047213.2 348 + 55.0179 139701.1 15 + 56.0131 2017365 230 + 57.0335 737885 84 + 69.9923 8747380 999 + 82.0287 343799.2 39 + 203.0821 701569.6 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107709.txt b/Eawag/MSBNK-Eawag-EQ01107709.txt new file mode 100644 index 0000000000..2c75cc3819 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107709.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01107709 +RECORD_TITLE: Triglycidyl isocyanurate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11077 +CH$NAME: Triglycidyl isocyanurate +CH$NAME: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C12H15N3O6 +CH$EXACT_MASS: 297.0960852 +CH$SMILES: O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 +CH$IUPAC: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 +CH$LINK: CAS 2451-62-9 +CH$LINK: PUBCHEM CID:17142 +CH$LINK: INCHIKEY OUPZKGBUJRBPGC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16226 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.903 min +MS$FOCUSED_ION: BASE_PEAK 298.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-5196a52f1f95990086d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1 + 56.013 C2H2NO+ 1 56.0131 -1.36 + 69.9923 C2NO2+ 1 69.9924 -0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 54.0338 1130866.5 177 + 56.013 1227584.8 192 + 69.9923 6381695.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107901.txt b/Eawag/MSBNK-Eawag-EQ01107901.txt new file mode 100644 index 0000000000..23c1edef2c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107901.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01107901 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0000900000-add4d265ce0a5d88ed6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0775 C16H10+ 1 202.0777 -0.77 + 443.2328 C28H31N2O3+ 1 443.2329 -0.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0775 19257042 35 + 443.2328 549134592 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107902.txt b/Eawag/MSBNK-Eawag-EQ01107902.txt new file mode 100644 index 0000000000..d324735b87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107902.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01107902 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0000900000-789f18cc18129d3eb5f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0777 C16H10+ 1 202.0777 0.14 + 443.2329 C28H31N2O3+ 1 443.2329 -0.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0777 22498088 42 + 443.2329 523082304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107903.txt b/Eawag/MSBNK-Eawag-EQ01107903.txt new file mode 100644 index 0000000000..740a2fd68f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107903.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01107903 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0000900000-ce0d1a482381d5dbef2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.69 + 399.1705 C25H23N2O3+ 1 399.1703 0.53 + 443.2329 C28H31N2O3+ 1 443.2329 -0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 202.0776 23099130 56 + 399.1705 34497460 83 + 443.2329 411763008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107904.txt b/Eawag/MSBNK-Eawag-EQ01107904.txt new file mode 100644 index 0000000000..f1272c97a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107904.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01107904 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0009300000-f4c8c0a3c7e011e4197b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0776 C16H10+ 1 202.0777 -0.31 + 355.1077 C22H15N2O3+ 1 355.1077 -0.1 + 385.167 C25H23NO3+ 1 385.1672 -0.55 + 399.1703 C25H23N2O3+ 1 399.1703 -0.08 + 413.1861 C26H25N2O3+ 1 413.186 0.21 + 443.2329 C28H31N2O3+ 1 443.2329 0.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 202.0776 20440818 79 + 355.1077 3726335.5 14 + 385.167 11460040 44 + 399.1703 258407600 999 + 413.1861 25197758 97 + 443.2329 96279624 372 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107905.txt b/Eawag/MSBNK-Eawag-EQ01107905.txt new file mode 100644 index 0000000000..83c3806c3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107905.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01107905 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-0009000000-dbdbdb29e21ce185d023 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0777 C16H10+ 1 202.0777 -0.09 + 355.1079 C22H15N2O3+ 1 355.1077 0.58 + 369.1231 C23H17N2O3+ 1 369.1234 -0.64 + 385.1673 C25H23NO3+ 1 385.1672 0.24 + 399.1704 C25H23N2O3+ 1 399.1703 0.22 + 413.1865 C26H25N2O3+ 1 413.186 1.32 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 202.0777 20740278 133 + 355.1079 64251532 412 + 369.1231 9096062 58 + 385.1673 15471038 99 + 399.1704 155559600 999 + 413.1865 12090323 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107906.txt b/Eawag/MSBNK-Eawag-EQ01107906.txt new file mode 100644 index 0000000000..69c22d659c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107906.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01107906 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0009000000-99ab0bef33759c6e512a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0778 C16H10+ 1 202.0777 0.44 + 282.0912 C20H12NO+ 1 282.0913 -0.56 + 326.0806 C21H12NO3+ 1 326.0812 -1.72 + 327.0888 C21H13NO3+ 1 327.089 -0.54 + 328.0969 C21H14NO3+ 1 328.0968 0.26 + 341.1046 C22H15NO3+ 1 341.1046 -0.14 + 355.1079 C22H15N2O3+ 1 355.1077 0.41 + 369.1238 C23H17N2O3+ 1 369.1234 1.26 + 385.1669 C25H23NO3+ 1 385.1672 -0.87 + 399.1705 C25H23N2O3+ 1 399.1703 0.53 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 202.0778 20025218 126 + 282.0912 2767543.2 17 + 326.0806 1617584 10 + 327.0888 6025297 37 + 328.0969 2784483.5 17 + 341.1046 21755234 137 + 355.1079 158606800 999 + 369.1238 19150088 120 + 385.1669 3534789.2 22 + 399.1705 29687942 186 +// diff --git a/Eawag/MSBNK-Eawag-EQ01107907.txt b/Eawag/MSBNK-Eawag-EQ01107907.txt new file mode 100644 index 0000000000..100d883748 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01107907.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01107907 +RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11079 +CH$NAME: C.I. Solvent Red 49 +CH$NAME: Rhodamine B base +CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C28H30N2O3 +CH$EXACT_MASS: 442.2256428 +CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1 +CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 +CH$LINK: CAS 509-34-2 +CH$LINK: PUBCHEM CID:62357 +CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56148 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min +MS$FOCUSED_ION: BASE_PEAK 443.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a7i-0079000000-039250a2b6a3627b7c88 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0777 C16H10+ 1 202.0777 -0.01 + 226.0778 C18H10+ 1 226.0777 0.37 + 243.0812 C18H11O+ 1 243.0804 2.98 + 255.0801 C19H11O+ 1 255.0804 -1.24 + 282.0916 C20H12NO+ 1 282.0913 0.95 + 311.1187 C21H15N2O+ 1 311.1179 2.49 + 326.0813 C21H12NO3+ 1 326.0812 0.53 + 327.0892 C21H13NO3+ 1 327.089 0.58 + 341.1053 C22H15NO3+ 1 341.1046 1.83 + 355.108 C22H15N2O3+ 1 355.1077 0.84 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 202.0777 21657834 596 + 226.0778 6350541 174 + 243.0812 2339203.2 64 + 255.0801 8839850 243 + 282.0916 33778576 929 + 311.1187 10102129 278 + 326.0813 13818117 380 + 327.0892 9245848 254 + 341.1053 15529653 427 + 355.108 36293624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108101.txt b/Eawag/MSBNK-Eawag-EQ01108101.txt new file mode 100644 index 0000000000..a897a7b16b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108101.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108101 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-63b5bf97eeabb4fa0577 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0698 C6H9+ 1 81.0699 -0.96 + 109.0647 C7H9O+ 1 109.0648 -1.13 + 127.0752 C7H11O2+ 1 127.0754 -0.93 + 155.0702 C8H11O3+ 1 155.0703 -0.64 + 173.0806 C8H13O4+ 1 173.0808 -1.45 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0698 53481.9 18 + 109.0647 98043.7 34 + 127.0752 711158.9 251 + 155.0702 2821819.2 999 + 173.0806 635934.1 225 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108102.txt b/Eawag/MSBNK-Eawag-EQ01108102.txt new file mode 100644 index 0000000000..647587a614 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108102.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108102 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-1900000000-e87fe9cc4a4b4fa0cda0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0698 C6H9+ 1 81.0699 -0.68 + 109.0647 C7H9O+ 1 109.0648 -0.64 + 127.0752 C7H11O2+ 1 127.0754 -0.87 + 155.0702 C8H11O3+ 1 155.0703 -0.44 + 173.0805 C8H13O4+ 1 173.0808 -2.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0698 690212.3 366 + 109.0647 649855.9 344 + 127.0752 1883460.5 999 + 155.0702 1142163.5 605 + 173.0805 135686.1 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108103.txt b/Eawag/MSBNK-Eawag-EQ01108103.txt new file mode 100644 index 0000000000..13666698a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108103.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108103 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9800000000-d42da954f36affa6d1c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0698 C6H9+ 1 81.0699 -1.15 + 99.0805 C6H11O+ 1 99.0804 0.93 + 109.0647 C7H9O+ 1 109.0648 -0.99 + 127.0752 C7H11O2+ 1 127.0754 -1.11 + 155.0703 C8H11O3+ 1 155.0703 0.44 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0698 2476876.2 999 + 99.0805 27700.7 11 + 109.0647 964318.2 388 + 127.0752 1134562.6 457 + 155.0703 176097.5 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108104.txt b/Eawag/MSBNK-Eawag-EQ01108104.txt new file mode 100644 index 0000000000..e5bfc9444f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108104.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01108104 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9100000000-f81e1931b92118bb07d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0699 C6H9+ 1 81.0699 -0.31 + 99.0803 C6H11O+ 1 99.0804 -1.61 + 109.0648 C7H9O+ 1 109.0648 -0.15 + 127.0753 C7H11O2+ 1 127.0754 -0.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 81.0699 3325694.2 999 + 99.0803 45170.4 13 + 109.0648 437880.6 131 + 127.0753 270228.6 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108105.txt b/Eawag/MSBNK-Eawag-EQ01108105.txt new file mode 100644 index 0000000000..e9301cb413 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108105.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01108105 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-b79af301579181f7f743 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.06 + 67.0542 C5H7+ 1 67.0542 -0.47 + 79.0542 C6H7+ 1 79.0542 -0.43 + 81.0699 C6H9+ 1 81.0699 -0.12 + 109.0648 C7H9O+ 1 109.0648 0.2 + 127.0756 C7H11O2+ 1 127.0754 1.59 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 43.0178 36037.4 10 + 67.0542 42690.8 12 + 79.0542 139199.6 40 + 81.0699 3436083 999 + 109.0648 117859 34 + 127.0756 41143.5 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108106.txt b/Eawag/MSBNK-Eawag-EQ01108106.txt new file mode 100644 index 0000000000..dc01ac79e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108106.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108106 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-ef451ba2275b9ae71730 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.59 + 53.0385 C4H5+ 1 53.0386 -1.24 + 67.0543 C5H7+ 1 67.0542 1.47 + 79.0542 C6H7+ 1 79.0542 -0.04 + 81.0698 C6H9+ 1 81.0699 -0.4 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0178 61571.7 18 + 53.0385 54224.5 16 + 67.0543 64529.5 19 + 79.0542 372052.2 114 + 81.0698 3259862.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108107.txt b/Eawag/MSBNK-Eawag-EQ01108107.txt new file mode 100644 index 0000000000..d1f40af338 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108107.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01108107 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9000000000-71aba27192f246598d9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.03 + 43.0178 C2H3O+ 1 43.0178 -1.57 + 53.0386 C4H5+ 1 53.0386 -0.38 + 55.0544 C4H7+ 1 55.0542 2.74 + 65.0386 C5H5+ 1 65.0386 -0.09 + 66.0464 C5H6+ 1 66.0464 -0.05 + 67.0541 C5H7+ 1 67.0542 -1.26 + 79.0542 C6H7+ 1 79.0542 -0.43 + 81.0698 C6H9+ 1 81.0699 -0.59 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0386 22789.5 13 + 43.0178 80101.6 48 + 53.0386 201402.7 121 + 55.0544 50777.6 30 + 65.0386 34783.2 20 + 66.0464 28464 17 + 67.0541 64471.9 38 + 79.0542 762653 459 + 81.0698 1658466 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108108.txt b/Eawag/MSBNK-Eawag-EQ01108108.txt new file mode 100644 index 0000000000..320761a9d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108108.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01108108 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fc0-9000000000-96d9bc9a94572e552b7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -1.28 + 43.0178 C2H3O+ 1 43.0178 -0.06 + 53.0386 C4H5+ 1 53.0386 -0.02 + 55.0541 C4H7+ 1 55.0542 -1.55 + 65.0384 C5H5+ 1 65.0386 -1.97 + 66.0463 C5H6+ 1 66.0464 -1.79 + 67.0543 C5H7+ 1 67.0542 1.69 + 79.0542 C6H7+ 1 79.0542 -0.23 + 81.0699 C6H9+ 1 81.0699 0.07 + 95.0494 C6H7O+ 1 95.0491 2.62 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 41.0385 45223.9 84 + 43.0178 63789 119 + 53.0386 302416.8 565 + 55.0541 61245.4 114 + 65.0384 39637.1 74 + 66.0463 46168.8 86 + 67.0543 44854.8 83 + 79.0542 534654.1 999 + 81.0699 482219.5 901 + 95.0494 33605.3 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108109.txt b/Eawag/MSBNK-Eawag-EQ01108109.txt new file mode 100644 index 0000000000..656576eece --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108109.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01108109 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min +MS$FOCUSED_ION: BASE_PEAK 155.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ugl-9000000000-a1234d242b7ae5354dd2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.63 + 43.0179 C2H3O+ 1 43.0178 0.38 + 53.0386 C4H5+ 1 53.0386 -0.31 + 55.0543 C4H7+ 1 55.0542 1.08 + 65.0387 C5H5+ 1 65.0386 1.9 + 66.0464 C5H6+ 1 66.0464 -0.75 + 79.0542 C6H7+ 1 79.0542 0.15 + 81.0699 C6H9+ 1 81.0699 -0.02 + 95.0493 C6H7O+ 1 95.0491 1.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0386 67948.7 280 + 43.0179 55484.2 229 + 53.0386 241979.5 999 + 55.0543 31933.1 131 + 65.0387 25723.8 106 + 66.0464 36926.2 152 + 79.0542 238544.1 984 + 81.0699 124510.9 514 + 95.0493 50513.6 208 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108151.txt b/Eawag/MSBNK-Eawag-EQ01108151.txt new file mode 100644 index 0000000000..7dd1cd64ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108151.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108151 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.220 min +MS$FOCUSED_ION: BASE_PEAK 171.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-97866e2ed8022dcc4b5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0766 C7H11O2- 1 127.0765 0.86 + 171.0664 C8H11O4- 1 171.0663 0.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 127.0766 2059167.2 33 + 171.0664 61317916 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108152.txt b/Eawag/MSBNK-Eawag-EQ01108152.txt new file mode 100644 index 0000000000..2fc03fc1c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108152.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108152 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.220 min +MS$FOCUSED_ION: BASE_PEAK 171.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0900000000-6e16e9a02e49a36d2b43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0765 C7H11O2- 1 127.0765 0.74 + 171.0663 C8H11O4- 1 171.0663 0.34 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 127.0765 13255082 333 + 171.0663 39732172 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108153.txt b/Eawag/MSBNK-Eawag-EQ01108153.txt new file mode 100644 index 0000000000..e51b209c30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108153.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108153 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.220 min +MS$FOCUSED_ION: BASE_PEAK 171.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00b9-0900000000-abb754b301e30edb4fa0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0765 C7H11O2- 1 127.0765 0.74 + 171.0663 C8H11O4- 1 171.0663 0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 127.0765 20455428 999 + 171.0663 14629210 714 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108154.txt b/Eawag/MSBNK-Eawag-EQ01108154.txt new file mode 100644 index 0000000000..4c75034839 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108154.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108154 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.220 min +MS$FOCUSED_ION: BASE_PEAK 171.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-987a91e8cf50300e6ec9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0765 C7H11O2- 1 127.0765 0.5 + 171.0663 C8H11O4- 1 171.0663 0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 127.0765 13091544 999 + 171.0663 3082710 235 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108155.txt b/Eawag/MSBNK-Eawag-EQ01108155.txt new file mode 100644 index 0000000000..e4c77f947b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108155.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108155 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.220 min +MS$FOCUSED_ION: BASE_PEAK 171.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-19aa6dfc1777dcaeeb8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0765 C7H11O2- 1 127.0765 0.14 + 171.0663 C8H11O4- 1 171.0663 0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 127.0765 6434000.5 999 + 171.0663 549200.9 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108156.txt b/Eawag/MSBNK-Eawag-EQ01108156.txt new file mode 100644 index 0000000000..2e2376ead1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108156.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01108156 +RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11081 +CH$NAME: 1,4-Cyclohexanedicarboxylic acid +CH$NAME: cyclohexane-1,4-dicarboxylic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H12O4 +CH$EXACT_MASS: 172.0735589 +CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O +CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) +CH$LINK: CAS 619-81-8 +CH$LINK: CHEBI 145052 +CH$LINK: PUBCHEM CID:14106 +CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13484 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.220 min +MS$FOCUSED_ION: BASE_PEAK 171.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0900000000-2fa7a3f3abf1035d6125 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0765 C7H11O2- 1 127.0765 0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 127.0765 1257484.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108201.txt b/Eawag/MSBNK-Eawag-EQ01108201.txt new file mode 100644 index 0000000000..28f7c18a42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108201.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01108201 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0109000000-2f655a384d8e41817aa5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.1432 C12H18N+ 1 176.1434 -0.72 + 190.0861 C11H12NO2+ 1 190.0863 -0.79 + 202.0777 C16H10+ 1 202.0777 -0.24 + 294.1847 C20H24NO+ 1 294.1852 -1.74 + 322.1799 C21H24NO2+ 1 322.1802 -0.75 + 367.2377 C23H31N2O2+ 1 367.238 -0.93 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 176.1432 4673871.5 89 + 190.0861 1266043.4 24 + 202.0777 2734320.8 52 + 294.1847 1036296.8 19 + 322.1799 1340525 25 + 367.2377 52016052 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108202.txt b/Eawag/MSBNK-Eawag-EQ01108202.txt new file mode 100644 index 0000000000..207a31834b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108202.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01108202 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0942000000-72c666eaad3263ea6050 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.1432 C12H18N+ 1 176.1434 -0.89 + 190.0861 C11H12NO2+ 1 190.0863 -0.95 + 202.0776 C16H10+ 1 202.0777 -0.47 + 276.1834 C16H24N2O2+ 1 276.1832 0.63 + 294.1851 C20H24NO+ 1 294.1852 -0.6 + 322.18 C21H24NO2+ 1 322.1802 -0.56 + 367.2377 C23H31N2O2+ 1 367.238 -0.85 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 176.1432 15271831 999 + 190.0861 10907930 713 + 202.0776 2438084.8 159 + 276.1834 611261.9 39 + 294.1851 9226548 603 + 322.18 4607416 301 + 367.2377 3285732.2 214 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108203.txt b/Eawag/MSBNK-Eawag-EQ01108203.txt new file mode 100644 index 0000000000..c73f6156be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108203.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01108203 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0930000000-0b57ec223a524c8c4546 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0853 C10H11+ 1 131.0855 -1.99 + 176.1432 C12H18N+ 1 176.1434 -1.15 + 190.0861 C11H12NO2+ 1 190.0863 -1.03 + 202.0776 C16H10+ 1 202.0777 -0.54 + 203.1302 C13H17NO+ 1 203.1305 -1.06 + 231.125 C14H17NO2+ 1 231.1254 -1.61 + 252.1378 C17H18NO+ 1 252.1383 -1.93 + 265.1458 C18H19NO+ 1 265.1461 -1.19 + 276.1829 C16H24N2O2+ 1 276.1832 -1.03 + 294.185 C20H24NO+ 1 294.1852 -0.81 + 322.1802 C21H24NO2+ 1 322.1802 0.01 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 131.0853 529429.6 30 + 176.1432 13723633 799 + 190.0861 17157350 999 + 202.0776 2533721.5 147 + 203.1302 1049941.1 61 + 231.125 425216.1 24 + 252.1378 466174.5 27 + 265.1458 912982 53 + 276.1829 526188.9 30 + 294.185 6433924.5 374 + 322.1802 1604209.1 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108204.txt b/Eawag/MSBNK-Eawag-EQ01108204.txt new file mode 100644 index 0000000000..33ac0fd86c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108204.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01108204 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-002f-0920000000-760ea635b57cc2d583a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.4 + 91.0541 C7H7+ 1 91.0542 -1.09 + 131.0854 C10H11+ 1 131.0855 -0.82 + 145.0886 C10H11N+ 1 145.0886 -0.06 + 147.104 C10H13N+ 1 147.1043 -1.38 + 162.091 C10H12NO+ 1 162.0913 -2.02 + 176.1072 C11H14NO+ 1 176.107 1.32 + 176.1432 C12H18N+ 1 176.1434 -0.8 + 190.0861 C11H12NO2+ 1 190.0863 -0.71 + 190.1223 C12H16NO+ 1 190.1226 -1.95 + 202.0776 C16H10+ 1 202.0777 -0.54 + 203.1306 C13H17NO+ 1 203.1305 0.59 + 207.1038 C15H13N+ 1 207.1043 -2.09 + 252.1378 C17H18NO+ 1 252.1383 -1.99 + 261.1601 C15H21N2O2+ 1 261.1598 1.49 + 265.1461 C18H19NO+ 1 265.1461 0.07 + 294.1849 C20H24NO+ 1 294.1852 -1.22 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 70.0651 275303.8 15 + 91.0541 833788.2 45 + 131.0854 1226511.5 67 + 145.0886 284905.1 15 + 147.104 1244347.9 68 + 162.091 247794.5 13 + 176.1072 2957005 161 + 176.1432 9773718 534 + 190.0861 18276858 999 + 190.1223 1006948.6 55 + 202.0776 2382328.2 130 + 203.1306 1778344.2 97 + 207.1038 303160.6 16 + 252.1378 840199.4 45 + 261.1601 431443.4 23 + 265.1461 2163037.2 118 + 294.1849 850031 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108205.txt b/Eawag/MSBNK-Eawag-EQ01108205.txt new file mode 100644 index 0000000000..c74f7dfe84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108205.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01108205 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-1910000000-9c6fb3847bfe01229fd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.16 + 79.0542 C6H7+ 1 79.0542 -0.33 + 86.0962 C5H12N+ 1 86.0964 -2.11 + 91.0542 C7H7+ 1 91.0542 -0.67 + 104.0495 C7H6N+ 1 104.0495 -0.09 + 105.0698 C8H9+ 1 105.0699 -0.83 + 117.0572 C8H7N+ 1 117.0573 -0.99 + 117.0696 C9H9+ 1 117.0699 -2.58 + 118.0652 C8H8N+ 1 118.0651 0.44 + 119.073 C8H9N+ 1 119.073 0.75 + 129.0696 C10H9+ 1 129.0699 -2.05 + 131.0854 C10H11+ 1 131.0855 -1.29 + 132.081 C9H10N+ 1 132.0808 1.65 + 133.0889 C9H11N+ 1 133.0886 1.89 + 145.0885 C10H11N+ 1 145.0886 -0.8 + 146.0962 C10H12N+ 1 146.0964 -1.61 + 147.1041 C10H13N+ 1 147.1043 -1.07 + 162.0915 C10H12NO+ 1 162.0913 1.18 + 176.1071 C11H14NO+ 1 176.107 0.8 + 176.1432 C12H18N+ 1 176.1434 -0.8 + 190.0862 C11H12NO2+ 1 190.0863 -0.47 + 190.1223 C12H16NO+ 1 190.1226 -1.55 + 202.0776 C16H10+ 1 202.0777 -0.39 + 203.1305 C13H17NO+ 1 203.1305 0.06 + 207.1043 C15H13N+ 1 207.1043 0.19 + 252.1382 C17H18NO+ 1 252.1383 -0.48 + 265.1465 C18H19NO+ 1 265.1461 1.34 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 70.065 502531.6 42 + 79.0542 289440.4 24 + 86.0962 171877.6 14 + 91.0542 2257099.8 192 + 104.0495 151444.7 12 + 105.0698 437328.9 37 + 117.0572 168318.4 14 + 117.0696 183322 15 + 118.0652 405022.6 34 + 119.073 198493.4 16 + 129.0696 163404 13 + 131.0854 946837.1 80 + 132.081 525264.7 44 + 133.0889 201544.8 17 + 145.0885 1044753 89 + 146.0962 851004 72 + 147.1041 2465912 210 + 162.0915 748859.2 63 + 176.1071 2332014 198 + 176.1432 4201305.5 358 + 190.0862 11707805 999 + 190.1223 670928.9 57 + 202.0776 1850016.4 157 + 203.1305 717900.5 61 + 207.1043 1423424 121 + 252.1382 417436.8 35 + 265.1465 1076387.4 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108206.txt b/Eawag/MSBNK-Eawag-EQ01108206.txt new file mode 100644 index 0000000000..430f7ddf6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108206.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ01108206 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-2910000000-0425e999bd4b9eb5c67b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.87 + 70.065 C4H8N+ 1 70.0651 -1.16 + 79.0541 C6H7+ 1 79.0542 -2.07 + 84.081 C5H10N+ 1 84.0808 2.26 + 85.0885 C5H11N+ 1 85.0886 -1.3 + 86.0962 C5H12N+ 1 86.0964 -2.82 + 91.0542 C7H7+ 1 91.0542 -0.59 + 103.0544 C8H7+ 1 103.0542 2.16 + 104.0493 C7H6N+ 1 104.0495 -1.26 + 104.0621 C8H8+ 1 104.0621 0.47 + 105.0699 C8H9+ 1 105.0699 -0.1 + 106.0652 C7H8N+ 1 106.0651 0.94 + 115.0546 C9H7+ 1 115.0542 2.88 + 116.0622 C9H8+ 1 116.0621 0.95 + 117.0578 C8H7N+ 1 117.0573 4.55 + 118.065 C8H8N+ 1 118.0651 -1.44 + 119.073 C8H9N+ 1 119.073 0.81 + 129.0701 C10H9+ 1 129.0699 1.85 + 131.0859 C10H11+ 1 131.0855 2.55 + 132.0807 C9H10N+ 1 132.0808 -0.32 + 133.0887 C9H11N+ 1 133.0886 1.08 + 144.0809 C10H10N+ 1 144.0808 1.08 + 145.0886 C10H11N+ 1 145.0886 0.04 + 146.0963 C10H12N+ 1 146.0964 -0.67 + 147.1041 C10H13N+ 1 147.1043 -0.86 + 162.0915 C10H12NO+ 1 162.0913 1.28 + 176.1071 C11H14NO+ 1 176.107 0.37 + 176.1432 C12H18N+ 1 176.1434 -0.89 + 179.0856 C14H11+ 1 179.0855 0.4 + 190.0862 C11H12NO2+ 1 190.0863 -0.38 + 202.0777 C16H10+ 1 202.0777 -0.16 + 207.1042 C15H13N+ 1 207.1043 -0.32 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 56.0495 134772.5 25 + 70.065 647456.2 124 + 79.0541 719614.8 138 + 84.081 91656.9 17 + 85.0885 147671.8 28 + 86.0962 105206.3 20 + 91.0542 4550715.5 877 + 103.0544 179345 34 + 104.0493 509701.2 98 + 104.0621 173766.1 33 + 105.0699 653201.9 125 + 106.0652 700104.5 134 + 115.0546 204669 39 + 116.0622 125642.1 24 + 117.0578 599630.6 115 + 118.065 872809.5 168 + 119.073 369663.7 71 + 129.0701 199550.2 38 + 131.0859 417344.8 80 + 132.0807 1192782.6 229 + 133.0887 298716.4 57 + 144.0809 200287.6 38 + 145.0886 1084025.1 209 + 146.0963 1407903.5 271 + 147.1041 2041061.5 393 + 162.0915 383572.8 73 + 176.1071 1162755.9 224 + 176.1432 1259074.5 242 + 179.0856 581910 112 + 190.0862 5181435.5 999 + 202.0777 2018169.2 389 + 207.1042 1371097.1 264 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108207.txt b/Eawag/MSBNK-Eawag-EQ01108207.txt new file mode 100644 index 0000000000..d56ef68bc3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108207.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ01108207 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00kf-7910000000-d3a5455a089dba409a9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.32 + 56.0495 C3H6N+ 1 56.0495 -0.15 + 65.0386 C5H5+ 1 65.0386 0.14 + 70.0651 C4H8N+ 1 70.0651 0.04 + 77.0387 C6H5+ 1 77.0386 1.92 + 78.0465 C6H6+ 1 78.0464 0.88 + 79.0542 C6H7+ 1 79.0542 -0.23 + 90.0464 C7H6+ 1 90.0464 -0.47 + 91.0542 C7H7+ 1 91.0542 -0.59 + 95.0492 C6H7O+ 1 95.0491 0.61 + 103.0538 C8H7+ 1 103.0542 -4.06 + 104.0494 C7H6N+ 1 104.0495 -0.82 + 104.062 C8H8+ 1 104.0621 -0.26 + 105.0446 C6H5N2+ 1 105.0447 -0.85 + 105.0697 C8H9+ 1 105.0699 -1.92 + 106.0652 C7H8N+ 1 106.0651 0.51 + 115.0541 C9H7+ 1 115.0542 -1.3 + 116.0625 C9H8+ 1 116.0621 3.71 + 117.0575 C8H7N+ 1 117.0573 1.94 + 117.07 C9H9+ 1 117.0699 1.07 + 118.065 C8H8N+ 1 118.0651 -0.86 + 119.0728 C8H9N+ 1 119.073 -1.62 + 129.0697 C10H9+ 1 129.0699 -1.1 + 130.0648 C9H8N+ 1 130.0651 -2.7 + 132.0808 C9H10N+ 1 132.0808 -0.08 + 146.0963 C10H12N+ 1 146.0964 -0.88 + 147.1044 C10H13N+ 1 147.1043 0.7 + 165.0702 C13H9+ 1 165.0699 1.96 + 178.0778 C14H10+ 1 178.0777 0.48 + 179.0854 C14H11+ 1 179.0855 -0.45 + 190.0863 C11H12NO2+ 1 190.0863 0.34 + 202.0777 C16H10+ 1 202.0777 0.21 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 53.0385 372121.2 51 + 56.0495 381091 52 + 65.0386 1036586.9 142 + 70.0651 841350.5 115 + 77.0387 273935.9 37 + 78.0465 370984.8 50 + 79.0542 1459666.9 200 + 90.0464 332406.4 45 + 91.0542 7288877 999 + 95.0492 1146567.9 157 + 103.0538 441129 60 + 104.0494 985201.8 135 + 104.062 681524.3 93 + 105.0446 579922.1 79 + 105.0697 935589.2 128 + 106.0652 754383.9 103 + 115.0541 754113.6 103 + 116.0625 182384.3 24 + 117.0575 1387267 190 + 117.07 1077696.2 147 + 118.065 1589274.9 217 + 119.0728 407875.9 55 + 129.0697 105476 14 + 130.0648 436778.7 59 + 132.0808 1469593.8 201 + 146.0963 1522809.1 208 + 147.1044 559769.9 76 + 165.0702 277690.6 38 + 178.0778 1449577.9 198 + 179.0854 1016057.9 139 + 190.0863 529510.2 72 + 202.0777 2153085.2 295 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108208.txt b/Eawag/MSBNK-Eawag-EQ01108208.txt new file mode 100644 index 0000000000..f0faef3c10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108208.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ01108208 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-016u-9610000000-b596ddbb7f2c6c8cb189 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.63 + 51.0229 C4H3+ 1 51.0229 -0.01 + 53.0386 C4H5+ 1 53.0386 0.63 + 56.0493 C3H6N+ 1 56.0495 -2.26 + 63.023 C5H3+ 1 63.0229 1.02 + 65.0385 C5H5+ 1 65.0386 -0.45 + 70.0651 C4H8N+ 1 70.0651 -0.73 + 77.0386 C6H5+ 1 77.0386 0.73 + 78.0465 C6H6+ 1 78.0464 0.68 + 79.0542 C6H7+ 1 79.0542 -0.14 + 89.0385 C7H5+ 1 89.0386 -0.38 + 90.0464 C7H6+ 1 90.0464 -0.22 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0491 C6H7O+ 1 95.0491 -0.43 + 96.0443 C5H6NO+ 1 96.0444 -0.61 + 103.054 C8H7+ 1 103.0542 -2.14 + 104.0493 C7H6N+ 1 104.0495 -1.63 + 104.0621 C8H8+ 1 104.0621 0.69 + 105.0446 C6H5N2+ 1 105.0447 -1.65 + 115.0541 C9H7+ 1 115.0542 -1.1 + 116.0623 C9H8+ 1 116.0621 2 + 117.0575 C8H7N+ 1 117.0573 1.68 + 117.07 C9H9+ 1 117.0699 0.87 + 118.065 C8H8N+ 1 118.0651 -1.05 + 128.0623 C10H8+ 1 128.0621 1.98 + 130.0653 C9H8N+ 1 130.0651 1.53 + 131.073 C9H9N+ 1 131.073 0.02 + 132.0805 C9H10N+ 1 132.0808 -1.93 + 144.081 C10H10N+ 1 144.0808 1.4 + 146.0964 C10H12N+ 1 146.0964 -0.15 + 165.0697 C13H9+ 1 165.0699 -1.28 + 178.0777 C14H10+ 1 178.0777 -0.29 + 179.0858 C14H11+ 1 179.0855 1.68 + 202.0779 C16H10+ 1 202.0777 0.82 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 50.0152 173648.1 30 + 51.0229 685970.8 119 + 53.0386 620157.9 107 + 56.0493 318968.1 55 + 63.023 219325.9 38 + 65.0385 2335724.2 406 + 70.0651 580956.2 101 + 77.0386 981512.9 170 + 78.0465 637086.6 110 + 79.0542 889678.5 154 + 89.0385 536269.2 93 + 90.0464 639812.7 111 + 91.0542 5741086.5 999 + 95.0491 2102059 365 + 96.0443 452721.9 78 + 103.054 759706.6 132 + 104.0493 809197.8 140 + 104.0621 412976.7 71 + 105.0446 979771.4 170 + 115.0541 1253606.1 218 + 116.0623 166777.3 29 + 117.0575 1269731.8 220 + 117.07 659482.9 114 + 118.065 1102918 191 + 128.0623 173612.6 30 + 130.0653 495170.2 86 + 131.073 274383 47 + 132.0805 456007.2 79 + 144.081 349743.1 60 + 146.0964 439578.4 76 + 165.0697 365418.9 63 + 178.0777 2080584.4 362 + 179.0858 223008 38 + 202.0779 2097814.8 365 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108209.txt b/Eawag/MSBNK-Eawag-EQ01108209.txt new file mode 100644 index 0000000000..24754c327e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108209.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ01108209 +RECORD_TITLE: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11082 +CH$NAME: 2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one +CH$NAME: 2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone +CH$NAME: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C23H30N2O2 +CH$EXACT_MASS: 366.2307282 +CH$SMILES: CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 +CH$IUPAC: InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 +CH$LINK: CAS 136797-29-0 +CH$LINK: PUBCHEM CID:86171 +CH$LINK: INCHIKEY UHFFVFAKEGKNAQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77729 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-396 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min +MS$FOCUSED_ION: BASE_PEAK 367.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0gdl-9310000000-0d9c910eae66eb2a2aef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.34 + 51.0229 C4H3+ 1 51.0229 -0.84 + 53.0386 C4H5+ 1 53.0386 -0.02 + 56.0495 C3H6N+ 1 56.0495 0.26 + 63.0229 C5H3+ 1 63.0229 -0.37 + 65.0385 C5H5+ 1 65.0386 -0.91 + 70.0652 C4H8N+ 1 70.0651 1.23 + 77.0385 C6H5+ 1 77.0386 -1.25 + 78.034 C5H4N+ 1 78.0338 2.38 + 78.0464 C6H6+ 1 78.0464 -0.1 + 79.0542 C6H7+ 1 79.0542 -0.52 + 89.0384 C7H5+ 1 89.0386 -1.49 + 90.0464 C7H6+ 1 90.0464 -0.22 + 91.0541 C7H7+ 1 91.0542 -1.09 + 95.0491 C6H7O+ 1 95.0491 -0.67 + 96.0441 C5H6NO+ 1 96.0444 -2.6 + 102.0466 C8H6+ 1 102.0464 1.63 + 103.0541 C8H7+ 1 103.0542 -1.03 + 104.0493 C7H6N+ 1 104.0495 -1.26 + 105.0446 C6H5N2+ 1 105.0447 -1.65 + 105.0698 C8H9+ 1 105.0699 -1.05 + 115.0542 C9H7+ 1 115.0542 -0.5 + 117.0573 C8H7N+ 1 117.0573 0.12 + 118.065 C8H8N+ 1 118.0651 -1.31 + 128.0625 C10H8+ 1 128.0621 3.41 + 152.0621 C12H8+ 1 152.0621 0.32 + 165.0706 C13H9+ 1 165.0699 4.55 + 177.0698 C14H9+ 1 177.0699 -0.39 + 178.0777 C14H10+ 1 178.0777 -0.29 + 202.0776 C16H10+ 1 202.0777 -0.54 + 203.0824 C11H11N2O2+ 1 203.0815 4.55 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.015 405796 107 + 51.0229 2115130.2 559 + 53.0386 543895.3 143 + 56.0495 233275.6 61 + 63.0229 521838.8 138 + 65.0385 2882200.8 762 + 70.0652 313164 82 + 77.0385 1047387.7 277 + 78.034 274888.8 72 + 78.0464 640874.6 169 + 79.0542 360539.5 95 + 89.0384 942847.1 249 + 90.0464 663007.8 175 + 91.0541 3774475.2 999 + 95.0491 2026392.9 536 + 96.0441 455677.8 120 + 102.0466 202647.5 53 + 103.0541 607188.7 160 + 104.0493 405691.4 107 + 105.0446 987261.9 261 + 105.0698 75465 19 + 115.0542 1315782.5 348 + 117.0573 811826.9 214 + 118.065 325529.7 86 + 128.0625 212323.3 56 + 152.0621 529278.8 140 + 165.0706 243095 64 + 177.0698 301296.3 79 + 178.0777 1438956.6 380 + 202.0776 2072221.2 548 + 203.0824 388631.7 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108301.txt b/Eawag/MSBNK-Eawag-EQ01108301.txt new file mode 100644 index 0000000000..130c593929 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108301.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01108301 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-4f1c73bd0ca08ba48691 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0682 C6H8N2+ 1 108.0682 -0.24 + 137.0583 C6H7N3O+ 1 137.0584 -0.44 + 154.061 C6H8N3O2+ 1 154.0611 -0.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 108.0682 4560432.5 68 + 137.0583 3427850.5 51 + 154.061 66420876 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108302.txt b/Eawag/MSBNK-Eawag-EQ01108302.txt new file mode 100644 index 0000000000..bdcc8c75bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108302.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108302 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udr-0900000000-03c7bae8354f6e26806d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0602 C6H7N2+ 1 107.0604 -1.53 + 108.0681 C6H8N2+ 1 108.0682 -0.6 + 137.0583 C6H7N3O+ 1 137.0584 -0.77 + 154.061 C6H8N3O2+ 1 154.0611 -0.56 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.0602 491851.3 10 + 108.0681 22099652 484 + 137.0583 30275086 663 + 154.061 45578600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108303.txt b/Eawag/MSBNK-Eawag-EQ01108303.txt new file mode 100644 index 0000000000..1d2b3889d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108303.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108303 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-737bcfe19d71a46ee884 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0603 C6H7N2+ 1 107.0604 -0.46 + 108.0681 C6H8N2+ 1 108.0682 -0.67 + 137.0582 C6H7N3O+ 1 137.0584 -0.88 + 154.061 C6H8N3O2+ 1 154.0611 -0.46 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.0603 3222709.8 62 + 108.0681 21933206 425 + 137.0582 51440736 999 + 154.061 9773252 189 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108304.txt b/Eawag/MSBNK-Eawag-EQ01108304.txt new file mode 100644 index 0000000000..ef7fb76d6f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108304.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01108304 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-052r-0900000000-103475437f1818d72465 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0494 C5H6N+ 1 80.0495 -0.33 + 107.0603 C6H7N2+ 1 107.0604 -0.25 + 108.0682 C6H8N2+ 1 108.0682 -0.1 + 137.0583 C6H7N3O+ 1 137.0584 -0.33 + 154.0612 C6H8N3O2+ 1 154.0611 0.93 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 80.0494 1335329.5 32 + 107.0603 14654356 352 + 108.0682 15968344 384 + 137.0583 41479260 999 + 154.0612 1456233.6 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108305.txt b/Eawag/MSBNK-Eawag-EQ01108305.txt new file mode 100644 index 0000000000..7083c495e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108305.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01108305 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-2e4223b98d63f375a751 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.23 + 56.0494 C3H6N+ 1 56.0495 -0.97 + 68.0494 C4H6N+ 1 68.0495 -1.17 + 70.0287 C3H4NO+ 1 70.0287 -1.04 + 80.0495 C5H6N+ 1 80.0495 -0.05 + 94.0287 C5H4NO+ 1 94.0287 -0.59 + 95.0127 C5H3O2+ 1 95.0128 -0.18 + 107.0603 C6H7N2+ 1 107.0604 -0.46 + 108.0682 C6H8N2+ 1 108.0682 -0.24 + 110.0475 C5H6N2O+ 1 110.0475 0.46 + 137.0583 C6H7N3O+ 1 137.0584 -0.33 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 42.0338 302793.1 15 + 56.0494 728468.3 36 + 68.0494 279720.7 13 + 70.0287 449552.5 22 + 80.0495 4479426 223 + 94.0287 477402.9 23 + 95.0127 274209.1 13 + 107.0603 19991562 999 + 108.0682 7731290.5 386 + 110.0475 424522.2 21 + 137.0583 13660030 682 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108306.txt b/Eawag/MSBNK-Eawag-EQ01108306.txt new file mode 100644 index 0000000000..76b83bded9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108306.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01108306 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-4900000000-523c949b639d0cbb2891 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0339 C2H4N+ 1 42.0338 0.67 + 53.0386 C4H5+ 1 53.0386 0.63 + 56.0495 C3H6N+ 1 56.0495 0.39 + 63.023 C5H3+ 1 63.0229 0.54 + 70.0287 C3H4NO+ 1 70.0287 -0.28 + 80.0495 C5H6N+ 1 80.0495 0.15 + 81.0574 C5H7N+ 1 81.0573 0.86 + 90.0339 C6H4N+ 1 90.0338 0.74 + 94.0286 C5H4NO+ 1 94.0287 -1.65 + 107.0604 C6H7N2+ 1 107.0604 -0.11 + 108.0443 C6H6NO+ 1 108.0444 -0.47 + 108.0682 C6H8N2+ 1 108.0682 0.04 + 110.0475 C5H6N2O+ 1 110.0475 0.39 + 111.0553 C5H7N2O+ 1 111.0553 0.24 + 137.0584 C6H7N3O+ 1 137.0584 0.12 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 42.0339 353478.7 13 + 53.0386 717760.5 26 + 56.0495 646849.2 23 + 63.023 504739.9 18 + 70.0287 385879.6 14 + 80.0495 14580015 539 + 81.0574 770983.9 28 + 90.0339 988898.6 36 + 94.0286 496912.1 18 + 107.0604 27021702 999 + 108.0443 955252.9 35 + 108.0682 5917106.5 218 + 110.0475 364677.2 13 + 111.0553 330806.3 12 + 137.0584 5073726 187 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108307.txt b/Eawag/MSBNK-Eawag-EQ01108307.txt new file mode 100644 index 0000000000..791b2aa618 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108307.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01108307 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9200000000-b6f1efdb684bf3649eeb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.31 + 63.0229 C5H3+ 1 63.0229 -0.19 + 80.0495 C5H6N+ 1 80.0495 -0.24 + 81.0573 C5H7N+ 1 81.0573 0.29 + 90.0338 C6H4N+ 1 90.0338 -0.19 + 107.0603 C6H7N2+ 1 107.0604 -0.32 + 108.0443 C6H6NO+ 1 108.0444 -0.76 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0386 4912198 171 + 63.0229 4396820 153 + 80.0495 28553736 999 + 81.0573 910451.6 31 + 90.0338 3064293.8 107 + 107.0603 10578548 370 + 108.0443 2266656 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108308.txt b/Eawag/MSBNK-Eawag-EQ01108308.txt new file mode 100644 index 0000000000..61aaf13132 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108308.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01108308 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f89-9000000000-81c971a7eb273f931ccb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.78 + 53.0386 C4H5+ 1 53.0386 -0.31 + 54.0339 C3H4N+ 1 54.0338 0.7 + 63.0229 C5H3+ 1 63.0229 -0.07 + 64.0181 C4H2N+ 1 64.0182 -1.64 + 67.0417 C4H5N+ 1 67.0417 0.48 + 80.0495 C5H6N+ 1 80.0495 -0.14 + 81.0574 C5H7N+ 1 81.0573 0.67 + 90.0338 C6H4N+ 1 90.0338 -0.1 + 92.0369 C5H4N2+ 1 92.0369 0.1 + 96.0442 C5H6NO+ 1 96.0444 -1.88 + 107.0604 C6H7N2+ 1 107.0604 0.18 + 108.0444 C6H6NO+ 1 108.0444 -0.12 + 108.0682 C6H8N2+ 1 108.0682 -0.32 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.023 150527.5 11 + 53.0386 7444093.5 563 + 54.0339 275250.2 20 + 63.0229 6215504.5 470 + 64.0181 355915.8 26 + 67.0417 315559 23 + 80.0495 13193484 999 + 81.0574 261415.2 19 + 90.0338 1737147.9 131 + 92.0369 377209.1 28 + 96.0442 180228.2 13 + 107.0604 1323362.2 100 + 108.0444 906300.2 68 + 108.0682 219345.6 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108309.txt b/Eawag/MSBNK-Eawag-EQ01108309.txt new file mode 100644 index 0000000000..474524e7dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108309.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01108309 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min +MS$FOCUSED_ION: BASE_PEAK 154.061 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0w30-9000000000-03834a6a2db8e17e9165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.16 + 53.0386 C4H5+ 1 53.0386 -0.09 + 54.0339 C3H4N+ 1 54.0338 0.98 + 63.0229 C5H3+ 1 63.0229 -0.07 + 64.0181 C4H2N+ 1 64.0182 -0.69 + 67.0417 C4H5N+ 1 67.0417 1.39 + 80.0495 C5H6N+ 1 80.0495 0.15 + 90.0338 C6H4N+ 1 90.0338 -0.27 + 92.037 C5H4N2+ 1 92.0369 1.59 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 51.0229 546420.4 51 + 53.0386 10636190 999 + 54.0339 963423.8 90 + 63.0229 8768369 823 + 64.0181 1264740.2 118 + 67.0417 266079.8 24 + 80.0495 8544336 802 + 90.0338 951935.7 89 + 92.037 262805.2 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108351.txt b/Eawag/MSBNK-Eawag-EQ01108351.txt new file mode 100644 index 0000000000..90caa86207 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108351.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108351 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-eadb324bf24af35f8cde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0465 C6H6N3O2- 1 152.0466 -0.13 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 152.0465 8578497 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108352.txt b/Eawag/MSBNK-Eawag-EQ01108352.txt new file mode 100644 index 0000000000..1b6a3a1185 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108352.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108352 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-61086e06b835a34e10b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.49 + 152.0466 C6H6N3O2- 1 152.0466 0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 179930.9 27 + 152.0466 6624399.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108353.txt b/Eawag/MSBNK-Eawag-EQ01108353.txt new file mode 100644 index 0000000000..bffafed744 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108353.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108353 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-2900000000-87a627ac6c4d77d9826c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.17 + 152.0466 C6H6N3O2- 1 152.0466 0.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 1114630.4 264 + 152.0466 4206585.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108354.txt b/Eawag/MSBNK-Eawag-EQ01108354.txt new file mode 100644 index 0000000000..12abc44835 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108354.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108354 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6t-9600000000-2b5083940e9c149b502b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0 + 152.0465 C6H6N3O2- 1 152.0466 -0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 2184516.5 999 + 152.0465 1514729.4 692 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108355.txt b/Eawag/MSBNK-Eawag-EQ01108355.txt new file mode 100644 index 0000000000..28bacdc9e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108355.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108355 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9100000000-49297313b307906681ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.09 + 152.0466 C6H6N3O2- 1 152.0466 0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 2510977.8 999 + 152.0466 318314 126 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108356.txt b/Eawag/MSBNK-Eawag-EQ01108356.txt new file mode 100644 index 0000000000..fdb1fef415 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108356.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108356 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-238550f5c629fefc497b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.17 + 152.0465 C6H6N3O2- 1 152.0466 -0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 2696632.5 999 + 152.0465 48735.3 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108357.txt b/Eawag/MSBNK-Eawag-EQ01108357.txt new file mode 100644 index 0000000000..8b04e8b5e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108357.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108357 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-e300d28e6ef2c6d5e959 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9935 2463193.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108358.txt b/Eawag/MSBNK-Eawag-EQ01108358.txt new file mode 100644 index 0000000000..892282e197 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108358.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108358 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-e300d28e6ef2c6d5e959 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9935 2409589 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108359.txt b/Eawag/MSBNK-Eawag-EQ01108359.txt new file mode 100644 index 0000000000..3366631eb9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108359.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108359 +RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11083 +CH$NAME: 4-Nitro-1,2-phenylenediamine +CH$NAME: 4-Nitro-o-phenylenediamine +CH$NAME: 4-nitrobenzene-1,2-diamine +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H7N3O2 +CH$EXACT_MASS: 153.0538265 +CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2 +CH$LINK: CAS 99-56-9 +CH$LINK: CHEBI 67116 +CH$LINK: KEGG C19384 +CH$LINK: PUBCHEM CID:5111791 +CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4286892 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.539 min +MS$FOCUSED_ION: BASE_PEAK 152.0465 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 2246714.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108401.txt b/Eawag/MSBNK-Eawag-EQ01108401.txt new file mode 100644 index 0000000000..4595990e0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108401.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108401 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-1177c0e64ed097f82789 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 182.0964 C13H12N+ 1 182.0964 -0.18 + 224.1069 C15H14NO+ 1 224.107 -0.26 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 182.0964 11258584 57 + 224.1069 196915600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108402.txt b/Eawag/MSBNK-Eawag-EQ01108402.txt new file mode 100644 index 0000000000..0ed1567605 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108402.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108402 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0290000000-67971bebfa0b29522ec5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 182.0965 C13H12N+ 1 182.0964 0.24 + 183.0805 C13H11O+ 1 183.0804 0.54 + 206.0966 C15H12N+ 1 206.0964 0.89 + 224.107 C15H14NO+ 1 224.107 -0.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 182.0965 44522124 291 + 183.0805 2966161.5 19 + 206.0966 2675347.8 17 + 224.107 152479536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108403.txt b/Eawag/MSBNK-Eawag-EQ01108403.txt new file mode 100644 index 0000000000..28e9a724c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108403.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01108403 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0920000000-d8de2828894df324096f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0699 C13H9+ 1 165.0699 -0.12 + 180.0807 C13H10N+ 1 180.0808 -0.64 + 181.0886 C13H11N+ 1 181.0886 -0.2 + 182.0964 C13H12N+ 1 182.0964 -0.1 + 183.0803 C13H11O+ 1 183.0804 -0.55 + 206.0964 C15H12N+ 1 206.0964 -0.37 + 224.1069 C15H14NO+ 1 224.107 -0.32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 165.0699 6807390.5 43 + 180.0807 2472919.8 15 + 181.0886 2994820.2 19 + 182.0964 155338160 999 + 183.0803 6836201.5 43 + 206.0964 6369638 40 + 224.1069 44628556 287 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108404.txt b/Eawag/MSBNK-Eawag-EQ01108404.txt new file mode 100644 index 0000000000..787397fa06 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108404.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01108404 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-b09e437e4d2d0d6a786a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0541 C9H7+ 1 115.0542 -1.01 + 141.0701 C11H9+ 1 141.0699 1.3 + 155.0854 C12H11+ 1 155.0855 -0.7 + 165.0698 C13H9+ 1 165.0699 -0.3 + 166.0777 C13H10+ 1 166.0777 -0.28 + 167.0728 C12H9N+ 1 167.073 -0.71 + 180.0807 C13H10N+ 1 180.0808 -0.56 + 181.0885 C13H11N+ 1 181.0886 -0.45 + 182.0964 C13H12N+ 1 182.0964 -0.35 + 183.0803 C13H11O+ 1 183.0804 -0.55 + 206.0964 C15H12N+ 1 206.0964 0.01 + 224.1069 C15H14NO+ 1 224.107 -0.53 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 115.0541 1542610 12 + 141.0701 1443980.1 11 + 155.0854 1785824.4 14 + 165.0698 30734216 253 + 166.0777 1335072.5 11 + 167.0728 6418706.5 52 + 180.0807 9332570 77 + 181.0885 9481164 78 + 182.0964 120990296 999 + 183.0803 5058182.5 41 + 206.0964 2576646 21 + 224.1069 3969489.8 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108405.txt b/Eawag/MSBNK-Eawag-EQ01108405.txt new file mode 100644 index 0000000000..acc7073214 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108405.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01108405 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00lr-0900000000-87a78876b9e7ecf2e0ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.44 + 115.0542 C9H7+ 1 115.0542 0.19 + 141.0699 C11H9+ 1 141.0699 0.44 + 153.0697 C12H9+ 1 153.0699 -0.95 + 155.0856 C12H11+ 1 155.0855 0.48 + 165.0699 C13H9+ 1 165.0699 0.16 + 166.0777 C13H10+ 1 166.0777 -0.01 + 167.073 C12H9N+ 1 167.073 0.03 + 180.0807 C13H10N+ 1 180.0808 -0.22 + 181.0886 C13H11N+ 1 181.0886 -0.11 + 182.0965 C13H12N+ 1 182.0964 0.15 + 183.0805 C13H11O+ 1 183.0804 0.12 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 54.0338 711379.6 10 + 115.0542 3834871.8 55 + 141.0699 3385982.2 49 + 153.0697 1411258.1 20 + 155.0856 2948800.5 42 + 165.0699 68768832 999 + 166.0777 4047646.8 58 + 167.073 16645961 241 + 180.0807 18842484 273 + 181.0886 19949890 289 + 182.0965 50274424 730 + 183.0805 4683958.5 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108406.txt b/Eawag/MSBNK-Eawag-EQ01108406.txt new file mode 100644 index 0000000000..7b345f0b7c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108406.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01108406 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0159-0900000000-afb28978d6db880125f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 1.35 + 115.0543 C9H7+ 1 115.0542 0.58 + 129.0701 C10H9+ 1 129.0699 1.67 + 141.07 C11H9+ 1 141.0699 1.09 + 153.0698 C12H9+ 1 153.0699 -0.25 + 155.0856 C12H11+ 1 155.0855 0.28 + 164.0619 C13H8+ 1 164.0621 -1.07 + 165.0699 C13H9+ 1 165.0699 0.25 + 166.0777 C13H10+ 1 166.0777 -0.28 + 167.073 C12H9N+ 1 167.073 0.12 + 180.0808 C13H10N+ 1 180.0808 0.04 + 181.0886 C13H11N+ 1 181.0886 -0.11 + 182.0965 C13H12N+ 1 182.0964 0.15 + 183.0806 C13H11O+ 1 183.0804 1.12 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 54.0339 1055554.2 11 + 115.0543 5696268 62 + 129.0701 1229736.4 13 + 141.07 4422820 48 + 153.0698 2986659.8 32 + 155.0856 2663802.2 29 + 164.0619 2122539.5 23 + 165.0699 91507136 999 + 166.0777 3852475.5 42 + 167.073 19780392 215 + 180.0808 26859146 293 + 181.0886 20427612 223 + 182.0965 12810162 139 + 183.0806 1881359.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108407.txt b/Eawag/MSBNK-Eawag-EQ01108407.txt new file mode 100644 index 0000000000..f23d2df84f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108407.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01108407 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-0900000000-3fb8c65568de6b524b9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.34 + 115.0543 C9H7+ 1 115.0542 0.32 + 116.0619 C9H8+ 1 116.0621 -1.61 + 128.0621 C10H8+ 1 128.0621 0.23 + 129.0699 C10H9+ 1 129.0699 0.49 + 139.0543 C11H7+ 1 139.0542 0.4 + 140.062 C11H8+ 1 140.0621 -0.02 + 141.0699 C11H9+ 1 141.0699 -0.1 + 152.0621 C12H8+ 1 152.0621 0.63 + 153.0699 C12H9+ 1 153.0699 0.35 + 163.0541 C13H7+ 1 163.0542 -0.81 + 164.062 C13H8+ 1 164.0621 -0.32 + 165.0699 C13H9+ 1 165.0699 0.07 + 166.065 C12H8N+ 1 166.0651 -0.54 + 166.0781 C13H10+ 1 166.0777 2.29 + 167.073 C12H9N+ 1 167.073 0.03 + 168.0569 C12H8O+ 1 168.057 -0.11 + 180.0807 C13H10N+ 1 180.0808 -0.22 + 181.0886 C13H11N+ 1 181.0886 0.22 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 54.0338 908086.2 15 + 115.0543 14563502 242 + 116.0619 671749.3 11 + 128.0621 1391716.6 23 + 129.0699 603872.8 10 + 139.0543 7794229 129 + 140.062 3311475.5 55 + 141.0699 2616525.5 43 + 152.0621 4391942 73 + 153.0699 4614142.5 76 + 163.0541 3672759.8 61 + 164.062 11257759 187 + 165.0699 60021112 999 + 166.065 3297271 54 + 166.0781 875339.1 14 + 167.073 9006826 149 + 168.0569 5640910 93 + 180.0807 32685932 544 + 181.0886 3734057.8 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108408.txt b/Eawag/MSBNK-Eawag-EQ01108408.txt new file mode 100644 index 0000000000..23bfbe2372 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108408.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ01108408 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-02t9-0900000000-a6ba8ca0c6d529649728 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.37 + 53.0386 C4H5+ 1 53.0386 -0.18 + 54.0338 C3H4N+ 1 54.0338 -0.98 + 62.0151 C5H2+ 1 62.0151 -0.5 + 63.0229 C5H3+ 1 63.0229 -0.54 + 65.0385 C5H5+ 1 65.0386 -0.83 + 87.023 C7H3+ 1 87.0229 1.24 + 89.0386 C7H5+ 1 89.0386 -0.27 + 91.0542 C7H7+ 1 91.0542 -0.12 + 95.0491 C6H7O+ 1 95.0491 -0.9 + 102.0464 C8H6+ 1 102.0464 -0.02 + 113.0384 C9H5+ 1 113.0386 -1.46 + 114.0464 C9H6+ 1 114.0464 -0.33 + 115.0542 C9H7+ 1 115.0542 -0.48 + 126.0464 C10H6+ 1 126.0464 -0.17 + 127.054 C10H7+ 1 127.0542 -2.01 + 128.0621 C10H8+ 1 128.0621 0.35 + 138.0463 C11H6+ 1 138.0464 -0.94 + 139.0542 C11H7+ 1 139.0542 -0.26 + 140.0496 C10H6N+ 1 140.0495 1.2 + 140.062 C11H8+ 1 140.0621 -0.23 + 141.0694 C11H9+ 1 141.0699 -3.46 + 145.0649 C10H9O+ 1 145.0648 0.78 + 152.062 C12H8+ 1 152.0621 -0.48 + 153.0698 C12H9+ 1 153.0699 -0.45 + 154.0649 C11H8N+ 1 154.0651 -1.5 + 163.0541 C13H7+ 1 163.0542 -0.81 + 164.0619 C13H8+ 1 164.0621 -1.07 + 165.0698 C13H9+ 1 165.0699 -0.67 + 166.065 C12H8N+ 1 166.0651 -0.54 + 167.0729 C12H9N+ 1 167.073 -0.07 + 168.0568 C12H8O+ 1 168.057 -1.11 + 169.0647 C12H9O+ 1 169.0648 -0.81 + 178.0648 C13H8N+ 1 178.0651 -1.79 + 180.0806 C13H10N+ 1 180.0808 -1.06 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 51.0229 306101.3 13 + 53.0386 593659.9 26 + 54.0338 569411.8 25 + 62.0151 334908.7 14 + 63.0229 2308384.8 102 + 65.0385 1370597.5 60 + 87.023 556001.6 24 + 89.0386 3203509 142 + 91.0542 1398187.6 62 + 95.0491 935733.4 41 + 102.0464 330619.2 14 + 113.0384 914728 40 + 114.0464 275073.8 12 + 115.0542 22478772 999 + 126.0464 742406.3 32 + 127.054 860056.2 38 + 128.0621 2238301.8 99 + 138.0463 367546.2 16 + 139.0542 19752906 877 + 140.0496 1143733.9 50 + 140.062 2399745.2 106 + 141.0694 823293 36 + 145.0649 1323424.6 58 + 152.062 13227558 587 + 153.0698 7857995.5 349 + 154.0649 395475.8 17 + 163.0541 17521094 778 + 164.0619 9939249 441 + 165.0698 21725726 965 + 166.065 2892312.5 128 + 167.0729 1695012.4 75 + 168.0568 4567069.5 202 + 169.0647 1573903.8 69 + 178.0648 493818.5 21 + 180.0806 18056958 802 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108409.txt b/Eawag/MSBNK-Eawag-EQ01108409.txt new file mode 100644 index 0000000000..c95af7198a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108409.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ01108409 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min +MS$FOCUSED_ION: BASE_PEAK 224.107 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0j4r-2900000000-f6315c9de26bd97b8396 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.05 + 53.0386 C4H5+ 1 53.0386 0.68 + 62.0152 C5H2+ 1 62.0151 2.02 + 63.0229 C5H3+ 1 63.0229 0.07 + 65.0386 C5H5+ 1 65.0386 -0.25 + 87.023 C7H3+ 1 87.0229 0.27 + 89.0386 C7H5+ 1 89.0386 -0.1 + 91.0543 C7H7+ 1 91.0542 1.14 + 95.049 C6H7O+ 1 95.0491 -1.14 + 102.0464 C8H6+ 1 102.0464 0.36 + 113.0386 C9H5+ 1 113.0386 0.36 + 115.0543 C9H7+ 1 115.0542 0.25 + 128.0619 C10H8+ 1 128.0621 -0.84 + 138.0464 C11H6+ 1 138.0464 -0.17 + 139.0543 C11H7+ 1 139.0542 0.29 + 140.0496 C10H6N+ 1 140.0495 0.66 + 145.0647 C10H9O+ 1 145.0648 -0.79 + 150.0464 C12H6+ 1 150.0464 0.08 + 152.0621 C12H8+ 1 152.0621 0.03 + 153.0698 C12H9+ 1 153.0699 -0.55 + 163.0542 C13H7+ 1 163.0542 -0.43 + 164.0618 C13H8+ 1 164.0621 -1.35 + 165.0699 C13H9+ 1 165.0699 0.25 + 166.0653 C12H8N+ 1 166.0651 1.02 + 169.0647 C12H9O+ 1 169.0648 -0.81 + 178.065 C13H8N+ 1 178.0651 -0.68 + 180.0807 C13H10N+ 1 180.0808 -0.22 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 51.0229 856332.6 43 + 53.0386 430975 21 + 62.0152 1247217 62 + 63.0229 4897529 246 + 65.0386 2983130.8 150 + 87.023 1570197.5 79 + 89.0386 8384177 421 + 91.0543 945598.4 47 + 95.049 1568530 78 + 102.0464 623748.5 31 + 113.0386 2640190.5 132 + 115.0543 15410248 775 + 128.0619 2116260 106 + 138.0464 735584.8 37 + 139.0543 14812194 745 + 140.0496 1469518.1 73 + 145.0647 1315048.4 66 + 150.0464 776921.3 39 + 152.0621 16133099 811 + 153.0698 3265975.8 164 + 163.0542 19850234 999 + 164.0618 3177604.2 159 + 165.0699 5038246 253 + 166.0653 788423.6 39 + 169.0647 2844370.8 143 + 178.065 325341 16 + 180.0807 3056122.8 153 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108451.txt b/Eawag/MSBNK-Eawag-EQ01108451.txt new file mode 100644 index 0000000000..adfe014c01 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108451.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108451 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0924 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4452493.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0090000000-ee48678bb49efd253ccf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0818 C13H10N- 1 180.0819 -0.37 + 222.0924 C15H12NO- 1 222.0924 -0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 180.0818 79757.1 41 + 222.0924 1908340.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108452.txt b/Eawag/MSBNK-Eawag-EQ01108452.txt new file mode 100644 index 0000000000..db1a5ee1f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108452.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01108452 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0924 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4452493.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0290000000-3ccfa8dd690bfbba7268 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0819 C13H10N- 1 180.0819 -0.03 + 222.0924 C15H12NO- 1 222.0924 -0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 180.0819 378511.1 225 + 222.0924 1673989.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108453.txt b/Eawag/MSBNK-Eawag-EQ01108453.txt new file mode 100644 index 0000000000..7c5f641aff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108453.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108453 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0924 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4452493.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0940000000-95b31fadc01411280a03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.0737 C13H9N- 1 179.074 -1.67 + 180.0819 C13H10N- 1 180.0819 0.13 + 206.0613 C14H8NO- 1 206.0611 0.79 + 222.0925 C15H12NO- 1 222.0924 0.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 179.0737 36495.8 31 + 180.0819 1153143.2 999 + 206.0613 41740.7 36 + 222.0925 544096.8 471 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108454.txt b/Eawag/MSBNK-Eawag-EQ01108454.txt new file mode 100644 index 0000000000..53363ecd7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108454.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108454 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0924 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4452493.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-22de00d4b0a1a86d26b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.074 C13H9N- 1 179.074 -0.31 + 180.0818 C13H10N- 1 180.0819 -0.2 + 206.0607 C14H8NO- 1 206.0611 -1.88 + 222.0924 C15H12NO- 1 222.0924 -0.37 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 179.074 110144.3 107 + 180.0818 1024939.2 999 + 206.0607 41338 40 + 222.0924 76559.6 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108455.txt b/Eawag/MSBNK-Eawag-EQ01108455.txt new file mode 100644 index 0000000000..dd80dc21a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108455.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01108455 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0924 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4452493.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0900000000-a23bbd409c174ca205ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0707 C10H9- 1 129.071 -2.02 + 179.074 C13H9N- 1 179.074 -0.31 + 180.0818 C13H10N- 1 180.0819 -0.37 + 206.0607 C14H8NO- 1 206.0611 -1.88 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 129.0707 10821 21 + 179.074 164307.3 324 + 180.0818 506328.5 999 + 206.0607 19209.8 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108456.txt b/Eawag/MSBNK-Eawag-EQ01108456.txt new file mode 100644 index 0000000000..898c3699cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108456.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01108456 +RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11084 +CH$NAME: 2-Acetylaminofluorene +CH$NAME: N-(9H-fluoren-2-yl)acetamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C15H13NO +CH$EXACT_MASS: 223.099714 +CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1 +CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +CH$LINK: CAS 53-96-3 +CH$LINK: CHEBI 17356 +CH$LINK: KEGG C02778 +CH$LINK: PUBCHEM CID:5897 +CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5686 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 116.9287 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0924 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4452493.24 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-003r-0900000000-21af908208260c1e683f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0711 C10H9- 1 129.071 1.06 + 179.074 C13H9N- 1 179.074 -0.39 + 180.0818 C13H10N- 1 180.0819 -0.2 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 129.0711 13542 91 + 179.074 128537.9 869 + 180.0818 147659.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108651.txt b/Eawag/MSBNK-Eawag-EQ01108651.txt new file mode 100644 index 0000000000..0921d45a58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108651.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01108651 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-0000090000-5bfba57fffc0aed7afa4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 574.202 C31H32N3O6S- 1 574.2017 0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 574.202 13076558 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108652.txt b/Eawag/MSBNK-Eawag-EQ01108652.txt new file mode 100644 index 0000000000..322d5aab33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108652.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01108652 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-0000920000-563327fb75a20a80ef52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0503 C7H7O- 1 107.0502 0.74 + 170.0281 C7H8NO2S- 1 170.0281 -0.35 + 432.1026 C23H18N3O4S- 3 432.1024 0.56 + 444.139 C25H22N3O3S- 2 444.1387 0.6 + 447.1256 C24H21N3O4S- 3 447.1258 -0.49 + 462.1495 C25H24N3O4S- 3 462.1493 0.51 + 488.1288 C26H22N3O5S- 3 488.1286 0.53 + 574.202 C31H32N3O6S- 1 574.2017 0.43 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 107.0503 586266.1 61 + 170.0281 421025 43 + 432.1026 106934.4 11 + 444.139 223279.9 23 + 447.1256 298710.6 31 + 462.1495 9584122 999 + 488.1288 2885706.5 300 + 574.202 3362514.5 350 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108653.txt b/Eawag/MSBNK-Eawag-EQ01108653.txt new file mode 100644 index 0000000000..d3cdaa34d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108653.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01108653 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-06si-1300900000-f42feca77a8eaf44b786 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.49 + 79.9811 H2NO2S- 1 79.9812 -0.73 + 83.0503 C5H7O- 1 83.0502 0.34 + 107.0503 C7H7O- 1 107.0502 0.67 + 155.0172 C7H7O2S- 1 155.0172 -0.27 + 170.0281 C7H8NO2S- 1 170.0281 -0.17 + 171.012 C7H7O3S- 2 171.0121 -0.74 + 235.0878 C15H11N2O- 2 235.0877 0.51 + 260.0825 C16H10N3O- 2 260.0829 -1.62 + 279.0774 C16H11N2O3- 2 279.0775 -0.56 + 292.1092 C17H14N3O2- 3 292.1092 0.25 + 339.1498 C23H19N2O- 2 339.1503 -1.35 + 368.1408 C17H24N2O5S- 3 368.1411 -0.91 + 414.092 C23H16N3O3S- 3 414.0918 0.43 + 432.1024 C23H18N3O4S- 4 432.1024 0.2 + 440.0726 C24H14N3O4S- 2 440.0711 3.51 + 444.1386 C25H22N3O3S- 3 444.1387 -0.23 + 447.1257 C24H21N3O4S- 3 447.1258 -0.29 + 458.0818 C24H16N3O5S- 3 458.0816 0.5 + 462.1495 C25H24N3O4S- 3 462.1493 0.38 + 488.1286 C26H22N3O5S- 3 488.1286 0.09 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 63.9624 1042627.6 265 + 79.9811 85014.7 21 + 83.0503 49176.8 12 + 107.0503 2580932.2 657 + 155.0172 227113 57 + 170.0281 850573.6 216 + 171.012 62663.1 15 + 235.0878 88464.1 22 + 260.0825 61241.9 15 + 279.0774 70687.8 18 + 292.1092 669984.4 170 + 339.1498 189845.1 48 + 368.1408 101314.6 25 + 414.092 280430.5 71 + 432.1024 3922334.8 999 + 440.0726 41595.8 10 + 444.1386 466197.3 118 + 447.1257 481524.9 122 + 458.0818 652249.1 166 + 462.1495 2131122.2 542 + 488.1286 695197.8 177 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108654.txt b/Eawag/MSBNK-Eawag-EQ01108654.txt new file mode 100644 index 0000000000..cf9ab828c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108654.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ01108654 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0c0r-2970600000-bce885b6a6512fd6fb41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 -0.63 + 63.9624 O2S- 1 63.9624 -0.67 + 77.9656 NO2S- 1 77.9655 0.37 + 78.9734 HNO2S- 1 78.9733 0.63 + 79.9812 H2NO2S- 1 79.9812 0.51 + 83.0504 C5H7O- 1 83.0502 1.35 + 91.019 C6H3O- 1 91.0189 0.42 + 91.0554 C7H7- 1 91.0553 0.82 + 106.0662 C7H8N- 1 106.0662 -0.3 + 107.0503 C7H7O- 1 107.0502 0.67 + 131.0615 C8H7N2- 1 131.0615 -0.08 + 145.0771 C9H9N2- 2 145.0771 -0.08 + 155.0171 C7H7O2S- 1 155.0172 -0.66 + 170.0281 C7H8NO2S- 1 170.0281 -0.08 + 171.012 C7H7O3S- 2 171.0121 -0.56 + 207.0926 C14H11N2- 2 207.0928 -0.93 + 209.0721 C13H9N2O- 2 209.072 0.25 + 233.0726 C15H9N2O- 2 233.072 2.33 + 234.0799 C15H10N2O- 2 234.0799 -0.02 + 235.0877 C15H11N2O- 2 235.0877 -0.13 + 237.0669 C14H9N2O2- 2 237.067 -0.27 + 250.1109 C10H20NO4S- 2 250.1119 -3.71 + 260.0829 C16H10N3O- 2 260.0829 -0.32 + 261.0671 C16H9N2O2- 2 261.067 0.59 + 265.0624 C9H15NO6S- 2 265.0626 -0.57 + 279.0773 C16H11N2O3- 2 279.0775 -0.67 + 286.0626 C11H14N2O5S- 3 286.0629 -1.16 + 292.1093 C17H14N3O2- 3 292.1092 0.45 + 304.0726 C17H10N3O3- 2 304.0728 -0.64 + 305.057 C17H9N2O4- 1 305.0568 0.84 + 368.1412 C17H24N2O5S- 3 368.1411 0.08 + 414.0919 C23H16N3O3S- 3 414.0918 0.36 + 432.1026 C23H18N3O4S- 3 432.1024 0.49 + 440.07 C24H14N3O4S- 2 440.0711 -2.39 + 458.0822 C24H16N3O5S- 2 458.0816 1.3 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 61.9706 68390.3 35 + 63.9624 595945.3 313 + 77.9656 29275.7 15 + 78.9734 47997.4 25 + 79.9812 145713 76 + 83.0504 65970.5 34 + 91.019 166892.6 87 + 91.0554 75591.9 39 + 106.0662 111233.9 58 + 107.0503 1900083.4 999 + 131.0615 48257 25 + 145.0771 28387.2 14 + 155.0171 237484.9 124 + 170.0281 1185621.1 623 + 171.012 113314.1 59 + 207.0926 26242.2 13 + 209.0721 108086 56 + 233.0726 80728 42 + 234.0799 246265 129 + 235.0877 866950.3 455 + 237.0669 111650.2 58 + 250.1109 51415.7 27 + 260.0829 517435 272 + 261.0671 236895.8 124 + 265.0624 57060.2 30 + 279.0773 445033.6 233 + 286.0626 211362.3 111 + 292.1093 209688.3 110 + 304.0726 26545.8 13 + 305.057 215939.1 113 + 368.1412 47365.7 24 + 414.0919 558921 293 + 432.1026 1698688.9 893 + 440.07 113253.8 59 + 458.0822 346875.8 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108655.txt b/Eawag/MSBNK-Eawag-EQ01108655.txt new file mode 100644 index 0000000000..9f442551ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108655.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ01108655 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0c00-4980000000-e03ba6e89ad279e32120 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 0.23 + 63.9624 O2S- 1 63.9624 -0.61 + 65.0034 C4HO- 1 65.0033 1.8 + 78.9733 HNO2S- 1 78.9733 -0.72 + 79.9573 O3S- 1 79.9574 -1.04 + 79.9812 H2NO2S- 1 79.9812 0.12 + 81.0345 C5H5O- 1 81.0346 -0.63 + 83.0502 C5H7O- 1 83.0502 -0.31 + 91.019 C6H3O- 1 91.0189 0.75 + 91.0553 C7H7- 1 91.0553 0.23 + 106.0663 C7H8N- 1 106.0662 0.85 + 107.0503 C7H7O- 1 107.0502 0.74 + 117.0459 C7H5N2- 2 117.0458 1.02 + 130.0537 C8H6N2- 1 130.0536 0.03 + 131.0613 C8H7N2- 1 131.0615 -1.48 + 145.0771 C9H9N2- 1 145.0771 -0.29 + 155.0172 C7H7O2S- 1 155.0172 -0.17 + 159.0564 C9H7N2O- 2 159.0564 -0.13 + 170.0281 C7H8NO2S- 1 170.0281 0.01 + 171.0123 C7H7O3S- 1 171.0121 1.05 + 205.077 C14H9N2- 2 205.0771 -0.59 + 206.0851 C14H10N2- 2 206.0849 0.83 + 209.0721 C13H9N2O- 2 209.072 0.4 + 231.0564 C15H7N2O- 2 231.0564 -0.05 + 232.0641 C15H8N2O- 2 232.0642 -0.37 + 233.0722 C15H9N2O- 2 233.072 0.5 + 234.0799 C15H10N2O- 2 234.0799 0.12 + 235.0877 C15H11N2O- 2 235.0877 0.19 + 237.0668 C14H9N2O2- 2 237.067 -0.46 + 260.083 C16H10N3O- 3 260.0829 0.26 + 261.0669 C16H9N2O2- 2 261.067 -0.35 + 263.0468 C9H13NO6S- 2 263.0469 -0.25 + 276.0783 C10H16N2O5S- 3 276.0785 -0.75 + 279.0769 C16H11N2O3- 2 279.0775 -2.31 + 305.0573 C17H9N2O4- 1 305.0568 1.64 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 61.9706 103534.6 71 + 63.9624 542227.2 373 + 65.0034 74683.1 51 + 78.9733 96682.5 66 + 79.9573 56604.2 39 + 79.9812 191195.2 131 + 81.0345 36429.7 25 + 83.0502 74952.9 51 + 91.019 415787.1 286 + 91.0553 94720.9 65 + 106.0663 214303.8 147 + 107.0503 1449537.1 999 + 117.0459 30082 20 + 130.0537 70363.2 48 + 131.0613 80442.7 55 + 145.0771 32635.5 22 + 155.0172 161548.3 111 + 159.0564 92086.9 63 + 170.0281 1142545.6 787 + 171.0123 62027.4 42 + 205.077 252881.8 174 + 206.0851 165794.5 114 + 209.0721 147053.4 101 + 231.0564 84181.4 58 + 232.0641 51366.4 35 + 233.0722 279912.9 192 + 234.0799 176103.7 121 + 235.0877 829911.1 571 + 237.0668 149885.1 103 + 260.083 374353.6 257 + 261.0669 270924.2 186 + 263.0468 45938.9 31 + 276.0783 108256.7 74 + 279.0769 127957.8 88 + 305.0573 74026.8 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108656.txt b/Eawag/MSBNK-Eawag-EQ01108656.txt new file mode 100644 index 0000000000..67dc5d1752 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108656.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ01108656 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-8960000000-76de2295565ff24138e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -0.94 + 63.024 C5H3- 1 63.024 -0.29 + 63.9624 O2S- 1 63.9624 -0.79 + 65.0032 C4HO- 1 65.0033 -0.66 + 77.9656 NO2S- 1 77.9655 1.25 + 78.9733 HNO2S- 1 78.9733 -0.34 + 79.9574 O3S- 1 79.9574 0.77 + 79.9812 H2NO2S- 1 79.9812 -0.07 + 91.0189 C6H3O- 1 91.0189 -0.09 + 91.0553 C7H7- 1 91.0553 -0.35 + 102.035 C7H4N- 1 102.0349 0.48 + 106.0423 C7H6O- 1 106.0424 -0.67 + 106.0663 C7H8N- 1 106.0662 0.93 + 107.0503 C7H7O- 1 107.0502 0.32 + 117.0458 C7H5N2- 1 117.0458 0.1 + 118.0299 C7H4NO- 1 118.0298 0.76 + 131.0613 C8H7N2- 1 131.0615 -1.36 + 157.0407 C9H5N2O- 2 157.0407 -0.21 + 159.0562 C9H7N2O- 1 159.0564 -1.47 + 170.028 C7H8NO2S- 1 170.0281 -0.53 + 171.0122 C7H7O3S- 2 171.0121 0.6 + 185.0354 C10H5N2O2- 2 185.0357 -1.14 + 190.0669 C8H14O3S- 2 190.0669 -0.12 + 205.077 C14H9N2- 2 205.0771 -0.59 + 206.085 C14H10N2- 2 206.0849 0.46 + 231.0561 C15H7N2O- 2 231.0564 -1.3 + 233.0718 C15H9N2O- 2 233.072 -0.81 + 235.0876 C15H11N2O- 2 235.0877 -0.26 + 237.067 C14H9N2O2- 2 237.067 0.05 + 260.0822 C16H10N3O- 1 260.0829 -2.67 + 261.0667 C16H9N2O2- 2 261.067 -0.93 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 61.9705 201492.8 206 + 63.024 18851.1 19 + 63.9624 726778 743 + 65.0032 190876.7 195 + 77.9656 55586.6 56 + 78.9733 253906.9 259 + 79.9574 57702.5 59 + 79.9812 240021.3 245 + 91.0189 419749.8 429 + 91.0553 67293.4 68 + 102.035 29462.9 30 + 106.0423 74711.1 76 + 106.0663 217794 222 + 107.0503 976815.4 999 + 117.0458 40586 41 + 118.0299 21003.4 21 + 131.0613 77222.1 78 + 157.0407 48305.2 49 + 159.0562 168150.5 171 + 170.028 487486.8 498 + 171.0122 32787.6 33 + 185.0354 90042.5 92 + 190.0669 24338.6 24 + 205.077 526778 538 + 206.085 81187.5 83 + 231.0561 202622.2 207 + 233.0718 240216.6 245 + 235.0876 262275.5 268 + 237.067 63241.3 64 + 260.0822 115747.2 118 + 261.0667 78094.8 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108657.txt b/Eawag/MSBNK-Eawag-EQ01108657.txt new file mode 100644 index 0000000000..7fe768f763 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108657.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01108657 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9110000000-e7adc1c3da01b9c42650 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -1.06 + 63.0239 C5H3- 1 63.024 -1.62 + 63.9624 O2S- 1 63.9624 -0.85 + 65.0033 C4HO- 1 65.0033 -0.43 + 77.9656 NO2S- 1 77.9655 1.45 + 78.9733 HNO2S- 1 78.9733 -0.24 + 79.9574 O3S- 1 79.9574 1.06 + 79.9811 H2NO2S- 1 79.9812 -0.35 + 81.0345 C5H5O- 1 81.0346 -0.63 + 91.0189 C6H3O- 1 91.0189 -0.67 + 93.0348 C6H5O- 1 93.0346 1.79 + 106.0663 C7H8N- 1 106.0662 0.28 + 107.0503 C7H7O- 1 107.0502 0.46 + 130.0534 C8H6N2- 1 130.0536 -1.84 + 159.0563 C9H7N2O- 2 159.0564 -0.32 + 185.0359 C10H5N2O2- 2 185.0357 1.16 + 204.0691 C14H8N2- 2 204.0693 -1.14 + 205.0771 C14H9N2- 2 205.0771 -0.3 + 233.0713 C15H9N2O- 1 233.072 -3.37 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 61.9705 320623.4 365 + 63.0239 27831.9 31 + 63.9624 877047.4 999 + 65.0033 298904.5 340 + 77.9656 82610.2 94 + 78.9733 336784.9 383 + 79.9574 83709.1 95 + 79.9811 151814.2 172 + 81.0345 34472.1 39 + 91.0189 123682.3 140 + 93.0348 18244.4 20 + 106.0663 16643.1 18 + 107.0503 262920.4 299 + 130.0534 15737.6 17 + 159.0563 57252.7 65 + 185.0359 35144.6 40 + 204.0691 97574 111 + 205.0771 188067.8 214 + 233.0713 15137.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108658.txt b/Eawag/MSBNK-Eawag-EQ01108658.txt new file mode 100644 index 0000000000..bb8496b4c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108658.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01108658 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-c4b4ed48f8a0ef2f5670 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -0.94 + 63.9624 O2S- 1 63.9624 -0.55 + 65.0033 C4HO- 1 65.0033 -0.54 + 78.9734 HNO2S- 1 78.9733 0.05 + 79.9575 O3S- 1 79.9574 1.92 + 79.9811 H2NO2S- 1 79.9812 -0.54 + 107.0504 C7H7O- 1 107.0502 1.88 + 155.0614 C10H7N2- 2 155.0615 -0.15 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.9705 370106.1 377 + 63.9624 980189.2 999 + 65.0033 206549.3 210 + 78.9734 166436.9 169 + 79.9575 72139 73 + 79.9811 35735.4 36 + 107.0504 47562.4 48 + 155.0614 19962.1 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108659.txt b/Eawag/MSBNK-Eawag-EQ01108659.txt new file mode 100644 index 0000000000..f712ad69a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108659.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01108659 +RECORD_TITLE: Zafirlukast; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]- +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11086 +CH$NAME: Zafirlukast +CH$NAME: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C31H33N3O6S +CH$EXACT_MASS: 575.2090068 +CH$SMILES: COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) +CH$LINK: CAS 107753-78-6 +CH$LINK: CHEBI 10100 +CH$LINK: KEGG D00411 +CH$LINK: PUBCHEM CID:5717 +CH$LINK: INCHIKEY YEEZWCHGZNKEEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5515 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.471 min +MS$FOCUSED_ION: BASE_PEAK 574.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37802295.28 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-9000000000-978af04a56fec4f2c59d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 -0.51 + 63.9624 O2S- 1 63.9624 -0.43 + 65.0033 C4HO- 1 65.0033 -0.43 + 77.9655 NO2S- 1 77.9655 -0.61 + 78.9733 HNO2S- 1 78.9733 -0.34 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 61.9706 370259.2 367 + 63.9624 1006356.1 999 + 65.0033 177893.8 176 + 77.9655 46081.9 45 + 78.9733 80799.8 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108701.txt b/Eawag/MSBNK-Eawag-EQ01108701.txt new file mode 100644 index 0000000000..c6075aac02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108701.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01108701 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-8193daede19acf661175 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0777 C16H10+ 1 202.0777 -0.01 + 326.2477 C22H32NO+ 1 326.2478 -0.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0777 3863447.5 42 + 326.2477 91128184 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108702.txt b/Eawag/MSBNK-Eawag-EQ01108702.txt new file mode 100644 index 0000000000..3d16f17fde --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108702.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01108702 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-0009000000-aee790de12ab344f7ae1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0808 C4H10N+ 1 72.0808 0.14 + 147.0804 C10H11O+ 1 147.0804 -0.3 + 202.0777 C16H10+ 1 202.0777 0.21 + 284.2008 C19H26NO+ 1 284.2009 -0.31 + 326.2477 C22H32NO+ 1 326.2478 -0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0808 1157244.9 11 + 147.0804 1673567.2 17 + 202.0777 3591721.2 36 + 284.2008 6069425.5 62 + 326.2477 97624584 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108703.txt b/Eawag/MSBNK-Eawag-EQ01108703.txt new file mode 100644 index 0000000000..a2aac1e1fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108703.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01108703 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-009t-3954000000-09ab8f2c92c97663b282 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0808 C3H10N+ 1 60.0808 -0.19 + 72.0807 C4H10N+ 1 72.0808 -0.82 + 86.0962 C5H12N+ 1 86.0964 -2.64 + 91.054 C7H7+ 1 91.0542 -2.43 + 102.1277 C6H16N+ 1 102.1277 0.19 + 117.0699 C9H9+ 1 117.0699 -0.17 + 119.0853 C9H11+ 1 119.0855 -1.58 + 121.0647 C8H9O+ 1 121.0648 -0.42 + 147.0804 C10H11O+ 1 147.0804 -0.41 + 197.0961 C14H13O+ 1 197.0961 -0.08 + 202.0776 C16H10+ 1 202.0777 -0.47 + 284.2009 C19H26NO+ 1 284.2009 -0.09 + 326.2479 C22H32NO+ 1 326.2478 0.11 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 60.0808 1556121.6 102 + 72.0807 7780138 513 + 86.0962 255211.8 16 + 91.054 668386.8 44 + 102.1277 1533358.5 101 + 117.0699 1739262.6 114 + 119.0853 919517.5 60 + 121.0647 7519721 496 + 147.0804 10100950 666 + 197.0961 6355750.5 419 + 202.0776 4249620.5 280 + 284.2009 12923531 852 + 326.2479 15142400 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108704.txt b/Eawag/MSBNK-Eawag-EQ01108704.txt new file mode 100644 index 0000000000..e855846561 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108704.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01108704 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-006t-2910000000-5b49819fb28ba124d8f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.03 + 60.0807 C3H10N+ 1 60.0808 -1.08 + 72.0807 C4H10N+ 1 72.0808 -0.39 + 86.0965 C5H12N+ 1 86.0964 0.99 + 91.0542 C7H7+ 1 91.0542 -0.25 + 93.0698 C7H9+ 1 93.0699 -0.34 + 102.1279 C6H16N+ 1 102.1277 1.76 + 115.0544 C9H7+ 1 115.0542 1.29 + 117.0698 C9H9+ 1 117.0699 -0.43 + 119.0855 C9H11+ 1 119.0855 -0.56 + 121.0648 C8H9O+ 1 121.0648 0.02 + 129.0702 C10H9+ 1 129.0699 2.44 + 147.0805 C10H11O+ 1 147.0804 0.22 + 169.1018 C13H13+ 1 169.1012 3.41 + 179.086 C14H11+ 1 179.0855 2.87 + 182.073 C13H10O+ 1 182.0726 2.06 + 197.0961 C14H13O+ 1 197.0961 0.08 + 202.0777 C16H10+ 1 202.0777 -0.09 + 284.2017 C19H26NO+ 1 284.2009 3.02 + 326.2484 C22H32NO+ 1 326.2478 1.7 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.0179 343964.4 32 + 60.0807 1121547.9 106 + 72.0807 4965751.5 473 + 86.0965 182289.7 17 + 91.0542 2757931.5 262 + 93.0698 594164.8 56 + 102.1279 401668.9 38 + 115.0544 317778.2 30 + 117.0698 3197946.8 304 + 119.0855 3349362.2 319 + 121.0648 10478342 999 + 129.0702 328667.5 31 + 147.0805 9232760 880 + 169.1018 497574.7 47 + 179.086 767506.6 73 + 182.073 1141084.5 108 + 197.0961 9094251 867 + 202.0777 4021175.8 383 + 284.2017 1398515.2 133 + 326.2484 343868.5 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108705.txt b/Eawag/MSBNK-Eawag-EQ01108705.txt new file mode 100644 index 0000000000..117c07895b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108705.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01108705 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00xs-2910000000-8c0fd5f5bf7ad5f34115 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.45 + 58.0652 C3H8N+ 1 58.0651 1.69 + 60.081 C3H10N+ 1 60.0808 2.92 + 69.0335 C4H5O+ 1 69.0335 0.07 + 72.0807 C4H10N+ 1 72.0808 -0.5 + 86.0964 C5H12N+ 1 86.0964 0.01 + 91.0542 C7H7+ 1 91.0542 -0.25 + 93.0698 C7H9+ 1 93.0699 -0.75 + 95.0492 C6H7O+ 1 95.0491 0.85 + 115.0542 C9H7+ 1 115.0542 -0.04 + 117.0698 C9H9+ 1 117.0699 -0.69 + 119.0855 C9H11+ 1 119.0855 -0.56 + 121.0648 C8H9O+ 1 121.0648 -0.1 + 129.0699 C10H9+ 1 129.0699 0.2 + 141.0702 C11H9+ 1 141.0699 2.11 + 147.0804 C10H11O+ 1 147.0804 0.01 + 154.0782 C12H10+ 1 154.0777 3.22 + 169.1011 C13H13+ 1 169.1012 -0.47 + 178.0773 C14H10+ 1 178.0777 -2.09 + 179.0854 C14H11+ 1 179.0855 -0.53 + 181.0653 C13H9O+ 1 181.0648 2.91 + 182.0725 C13H10O+ 1 182.0726 -0.53 + 195.0805 C14H11O+ 1 195.0804 0.45 + 197.0961 C14H13O+ 1 197.0961 0 + 202.0777 C16H10+ 1 202.0777 -0.24 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0179 495221.3 54 + 58.0652 199170.4 21 + 60.081 497084.9 54 + 69.0335 247575.2 27 + 72.0807 2380699 260 + 86.0964 175310.2 19 + 91.0542 5692283 623 + 93.0698 1530709 167 + 95.0492 297210.8 32 + 115.0542 1435682.6 157 + 117.0698 3667077 401 + 119.0855 5341496 585 + 121.0648 9115094 999 + 129.0699 602888.6 66 + 141.0702 492786 54 + 147.0804 4137203.5 453 + 154.0782 590638.2 64 + 169.1011 748141.3 81 + 178.0773 583680.5 63 + 179.0854 1944578.9 213 + 181.0653 384485.6 42 + 182.0725 3533868.8 387 + 195.0805 126985.4 13 + 197.0961 4928972.5 540 + 202.0777 4310105.5 472 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108706.txt b/Eawag/MSBNK-Eawag-EQ01108706.txt new file mode 100644 index 0000000000..8fa1ed5fb8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108706.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01108706 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00l6-3900000000-07036d989fcebfd9347a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.52 + 55.0179 C3H3O+ 1 55.0178 1.1 + 65.0388 C5H5+ 1 65.0386 3.66 + 72.0808 C4H10N+ 1 72.0808 0.45 + 77.0388 C6H5+ 1 77.0386 2.91 + 79.0543 C6H7+ 1 79.0542 0.63 + 91.0542 C7H7+ 1 91.0542 -0.17 + 93.0699 C7H9+ 1 93.0699 -0.26 + 95.0492 C6H7O+ 1 95.0491 0.77 + 103.0542 C8H7+ 1 103.0542 0.01 + 107.0491 C7H7O+ 1 107.0491 -0.51 + 109.065 C7H9O+ 1 109.0648 2.02 + 115.0541 C9H7+ 1 115.0542 -0.9 + 117.0698 C9H9+ 1 117.0699 -0.23 + 119.0856 C9H11+ 1 119.0855 0.34 + 121.0648 C8H9O+ 1 121.0648 -0.1 + 128.0623 C10H8+ 1 128.0621 1.62 + 129.0697 C10H9+ 1 129.0699 -1.57 + 132.0569 C9H8O+ 1 132.057 -0.62 + 141.0699 C11H9+ 1 141.0699 0.27 + 147.0805 C10H11O+ 1 147.0804 0.42 + 153.07 C12H9+ 1 153.0699 0.93 + 154.0778 C12H10+ 1 154.0777 0.45 + 169.1013 C13H13+ 1 169.1012 0.79 + 178.0776 C14H10+ 1 178.0777 -0.8 + 179.0854 C14H11+ 1 179.0855 -0.45 + 181.0647 C13H9O+ 1 181.0648 -0.63 + 182.0726 C13H10O+ 1 182.0726 -0.03 + 197.0959 C14H13O+ 1 197.0961 -0.93 + 202.0779 C16H10+ 1 202.0777 0.89 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 53.0385 254529.4 21 + 55.0179 845341.4 70 + 65.0388 404820.2 33 + 72.0808 1056548 87 + 77.0388 295399.8 24 + 79.0543 313708.8 25 + 91.0542 12057956 999 + 93.0699 1924590 159 + 95.0492 1179708.4 97 + 103.0542 582071 48 + 107.0491 535115 44 + 109.065 481203.9 39 + 115.0541 3650993.5 302 + 117.0698 3808989.8 315 + 119.0856 5474889 453 + 121.0648 6971326 577 + 128.0623 225142.1 18 + 129.0697 617817.5 51 + 132.0569 1086910.9 90 + 141.0699 1196934 99 + 147.0805 1538671.5 127 + 153.07 769527.8 63 + 154.0778 2209950.2 183 + 169.1013 829037.7 68 + 178.0776 1627747.2 134 + 179.0854 1855728.9 153 + 181.0647 1962297.9 162 + 182.0726 5283605 437 + 197.0959 1467181.1 121 + 202.0779 4392926 363 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108707.txt b/Eawag/MSBNK-Eawag-EQ01108707.txt new file mode 100644 index 0000000000..75d7bd63db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108707.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01108707 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0f6x-7910000000-73b0b0cb4aeb2eda8094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.35 + 55.0179 C3H3O+ 1 55.0178 1.17 + 65.0385 C5H5+ 1 65.0386 -0.45 + 77.0385 C6H5+ 1 77.0386 -0.35 + 78.0463 C6H6+ 1 78.0464 -0.69 + 79.0541 C6H7+ 1 79.0542 -2.17 + 91.0542 C7H7+ 1 91.0542 0 + 95.0491 C6H7O+ 1 95.0491 -0.19 + 104.0619 C8H8+ 1 104.0621 -1.8 + 105.07 C8H9+ 1 105.0699 0.99 + 107.049 C7H7O+ 1 107.0491 -1.58 + 115.0542 C9H7+ 1 115.0542 0.16 + 117.0698 C9H9+ 1 117.0699 -0.82 + 119.0858 C9H11+ 1 119.0855 2.26 + 121.0649 C8H9O+ 1 121.0648 0.53 + 128.0621 C10H8+ 1 128.0621 0.67 + 129.07 C10H9+ 1 129.0699 0.67 + 132.0568 C9H8O+ 1 132.057 -1.08 + 141.0696 C11H9+ 1 141.0699 -1.67 + 152.0622 C12H8+ 1 152.0621 0.82 + 153.0699 C12H9+ 1 153.0699 0.43 + 154.0777 C12H10+ 1 154.0777 0.25 + 165.0699 C13H9+ 1 165.0699 0.39 + 178.0777 C14H10+ 1 178.0777 0.05 + 179.0858 C14H11+ 1 179.0855 1.6 + 181.0648 C13H9O+ 1 181.0648 0.04 + 182.0725 C13H10O+ 1 182.0726 -0.7 + 195.0807 C14H11O+ 1 195.0804 1.55 + 202.0779 C16H10+ 1 202.0777 0.82 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 53.0386 781057.6 52 + 55.0179 469091.9 31 + 65.0385 1909010.6 127 + 77.0385 912601.9 61 + 78.0463 229293.9 15 + 79.0541 392105.8 26 + 91.0542 14934760 999 + 95.0491 2542340.8 170 + 104.0619 590242.7 39 + 105.07 309152.6 20 + 107.049 517378.7 34 + 115.0542 3836049.5 256 + 117.0698 1549240.4 103 + 119.0858 933326.4 62 + 121.0649 1243903.6 83 + 128.0621 810823.8 54 + 129.07 508335.4 34 + 132.0568 802569.7 53 + 141.0696 1053287.5 70 + 152.0622 1243132.8 83 + 153.0699 2069494 138 + 154.0777 1606346.5 107 + 165.0699 817547.2 54 + 178.0777 1552560.1 103 + 179.0858 385936.7 25 + 181.0648 3672333.2 245 + 182.0725 1097312.4 73 + 195.0807 398141.9 26 + 202.0779 4272967 285 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108708.txt b/Eawag/MSBNK-Eawag-EQ01108708.txt new file mode 100644 index 0000000000..93df8ff746 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108708.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01108708 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxu-9520000000-c8c83e20ba02e586b97d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.61 + 53.0387 C4H5+ 1 53.0386 2.14 + 55.0178 C3H3O+ 1 55.0178 -1.19 + 65.0385 C5H5+ 1 65.0386 -0.45 + 77.0386 C6H5+ 1 77.0386 -0.06 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0491 C6H7O+ 1 95.0491 -0.67 + 115.0541 C9H7+ 1 115.0542 -0.83 + 128.0621 C10H8+ 1 128.0621 0.19 + 152.0621 C12H8+ 1 152.0621 0.42 + 153.0699 C12H9+ 1 153.0699 0.04 + 165.07 C13H9+ 1 165.0699 0.85 + 178.0775 C14H10+ 1 178.0777 -1.4 + 181.0649 C13H9O+ 1 181.0648 0.47 + 202.0777 C16H10+ 1 202.0777 -0.16 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 786519.9 98 + 53.0387 604712.7 76 + 55.0178 180140.1 22 + 65.0385 3960357.2 498 + 77.0386 1197549.4 150 + 91.0542 7939447 999 + 95.0491 2447707.8 307 + 115.0541 2663391.2 335 + 128.0621 856448.9 107 + 152.0621 2336108.2 293 + 153.0699 2075007.4 261 + 165.07 755561.8 95 + 178.0775 551777.8 69 + 181.0649 1440233.8 181 + 202.0777 3986886.5 501 +// diff --git a/Eawag/MSBNK-Eawag-EQ01108709.txt b/Eawag/MSBNK-Eawag-EQ01108709.txt new file mode 100644 index 0000000000..633992be0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01108709.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01108709 +RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11087 +CH$NAME: Tolterodine +CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C22H31NO +CH$EXACT_MASS: 325.2405646 +CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C +CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 +CH$LINK: CAS 124936-74-9 +CH$LINK: CHEBI 9622 +CH$LINK: KEGG C07750 +CH$LINK: PUBCHEM CID:443879 +CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N +CH$LINK: CHEMSPIDER 391967 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.330 min +MS$FOCUSED_ION: BASE_PEAK 326.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-9520000000-50abe390ebea085d2519 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.29 + 53.0387 C4H5+ 1 53.0386 1.71 + 65.0386 C5H5+ 1 65.0386 0.02 + 77.0387 C6H5+ 1 77.0386 1.03 + 78.0463 C6H6+ 1 78.0464 -1.66 + 91.0542 C7H7+ 1 91.0542 -0.08 + 95.0491 C6H7O+ 1 95.0491 -0.51 + 103.0541 C8H7+ 1 103.0542 -1.69 + 115.0544 C9H7+ 1 115.0542 1.22 + 128.0622 C10H8+ 1 128.0621 1.02 + 131.049 C9H7O+ 1 131.0491 -1.11 + 152.062 C12H8+ 1 152.0621 -0.08 + 153.0703 C12H9+ 1 153.0699 2.53 + 165.0702 C13H9+ 1 165.0699 2.23 + 169.0648 C12H9O+ 1 169.0648 0.12 + 202.0779 C16H10+ 1 202.0777 1.04 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0229 1624672.8 343 + 53.0387 503797.7 106 + 65.0386 4722449.5 999 + 77.0387 931437.4 197 + 78.0463 546352.6 115 + 91.0542 3686098.2 779 + 95.0491 1670191.8 353 + 103.0541 543453.1 114 + 115.0544 1967640.9 416 + 128.0622 708558.1 149 + 131.049 280151.7 59 + 152.062 2514878 532 + 153.0703 805318.6 170 + 165.0702 479142.4 101 + 169.0648 405838.9 85 + 202.0779 4090364.8 865 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109101.txt b/Eawag/MSBNK-Eawag-EQ01109101.txt new file mode 100644 index 0000000000..27bd2a3a64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109101.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01109101 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0090000000-91d3e60b15b4fa88231c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1119 C6H14N+ 1 100.1121 -1.54 + 241.173 C13H25N2S+ 1 241.1733 -1.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 100.1119 9842482 23 + 241.173 411519744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109102.txt b/Eawag/MSBNK-Eawag-EQ01109102.txt new file mode 100644 index 0000000000..b2c211f985 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109102.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01109102 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-0390000000-3ed878b88eaa3d47bfde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0856 C6H11+ 1 83.0855 0.63 + 100.1119 C6H14N+ 1 100.1121 -1.31 + 159.0947 C7H15N2S+ 1 159.095 -1.94 + 241.173 C13H25N2S+ 1 241.1733 -1.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 83.0856 7060860.5 26 + 100.1119 109642304 415 + 159.0947 3785311.8 14 + 241.173 263809872 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109103.txt b/Eawag/MSBNK-Eawag-EQ01109103.txt new file mode 100644 index 0000000000..d02018dfab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109103.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01109103 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-5930000000-7e6592eaad1f5d82dd30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.83 + 59.9904 CH2NS+ 1 59.9902 2.08 + 77.0166 CH5N2S+ 1 77.0168 -1.95 + 83.0854 C6H11+ 1 83.0855 -1.66 + 100.1119 C6H14N+ 1 100.1121 -1.47 + 159.0949 C7H15N2S+ 1 159.095 -0.79 + 241.1731 C13H25N2S+ 1 241.1733 -0.87 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0541 4983177 55 + 59.9904 3349317.5 37 + 77.0166 10166108 113 + 83.0854 42643232 474 + 100.1119 89693744 999 + 159.0949 15390558 171 + 241.1731 41326724 460 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109104.txt b/Eawag/MSBNK-Eawag-EQ01109104.txt new file mode 100644 index 0000000000..b5d1c0282b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109104.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01109104 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-9200000000-1896db192a5db15d42fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.79 + 59.9902 CH2NS+ 1 59.9902 -1.49 + 77.0167 CH5N2S+ 1 77.0168 -0.86 + 83.0854 C6H11+ 1 83.0855 -1.02 + 100.112 C6H14N+ 1 100.1121 -0.86 + 159.095 C7H15N2S+ 1 159.095 -0.4 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 24393948 339 + 59.9902 6803255 94 + 77.0167 29348404 408 + 83.0854 71785752 999 + 100.112 27058274 376 + 159.095 10852213 151 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109105.txt b/Eawag/MSBNK-Eawag-EQ01109105.txt new file mode 100644 index 0000000000..42d5353698 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109105.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01109105 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a7i-9000000000-30f58d3b347f53810fa6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1 + 59.9902 CH2NS+ 1 59.9902 -1.36 + 77.0167 CH5N2S+ 1 77.0168 -1.26 + 83.0854 C6H11+ 1 83.0855 -1.29 + 100.1117 C6H14N+ 1 100.1121 -3.83 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 44530440 925 + 59.9902 7546595 156 + 77.0167 27314204 567 + 83.0854 48075044 999 + 100.1117 4240286.5 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109106.txt b/Eawag/MSBNK-Eawag-EQ01109106.txt new file mode 100644 index 0000000000..bd4b0e3084 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109106.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01109106 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-861c615e75fdfa3e920b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.72 + 59.9902 CH2NS+ 1 59.9902 -0.47 + 77.0167 CH5N2S+ 1 77.0168 -0.96 + 83.0855 C6H11+ 1 83.0855 -0.56 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0542 82028152 999 + 59.9902 15396289 187 + 77.0167 26146580 318 + 83.0855 35060668 426 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109107.txt b/Eawag/MSBNK-Eawag-EQ01109107.txt new file mode 100644 index 0000000000..2cc37496ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109107.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01109107 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-da058ba27140bb48b1b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.91 + 55.0542 C4H7+ 1 55.0542 -1.07 + 59.9902 CH2NS+ 1 59.9902 -0.98 + 77.0167 CH5N2S+ 1 77.0168 -1.75 + 83.0854 C6H11+ 1 83.0855 -1.84 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 53.0386 2602067.5 32 + 55.0542 79231208 999 + 59.9902 24521808 309 + 77.0167 6155005 77 + 83.0854 7020110 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109108.txt b/Eawag/MSBNK-Eawag-EQ01109108.txt new file mode 100644 index 0000000000..312d10b4d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109108.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01109108 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-0f16af29144be20e935a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.27 + 55.0542 C4H7+ 1 55.0542 -0.86 + 59.9902 CH2NS+ 1 59.9902 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 53.0386 2269816.8 67 + 55.0542 33383646 999 + 59.9902 19681562 588 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109109.txt b/Eawag/MSBNK-Eawag-EQ01109109.txt new file mode 100644 index 0000000000..07f20d722b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109109.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01109109 +RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11091 +CH$NAME: N,N`-Dicyclohexylthiourea +CH$NAME: CID 14595 +CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H24N2S +CH$EXACT_MASS: 240.1660198 +CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1 +CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) +CH$LINK: CAS 1212-29-9 +CH$LINK: PUBCHEM CID:14595 +CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 635041 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 241.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-587136362809e14d557b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.38 + 55.0542 C4H7+ 1 55.0542 -0.93 + 59.9902 CH2NS+ 1 59.9902 -1.23 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 53.0386 2925784 95 + 55.0542 25341154 830 + 59.9902 30479034 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109201.txt b/Eawag/MSBNK-Eawag-EQ01109201.txt new file mode 100644 index 0000000000..f3f3f410df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01109201 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0090000000-5ab1a42570bac425c561 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0775 C16H10+ 1 202.0777 -1.14 + 232.0755 C16H10NO+ 1 232.0757 -0.78 + 250.0861 C16H12NO2+ 1 250.0863 -0.78 + 278.1174 C18H16NO2+ 1 278.1176 -0.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 202.0775 8265671 89 + 232.0755 28466836 309 + 250.0861 91963120 999 + 278.1174 77845664 845 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109202.txt b/Eawag/MSBNK-Eawag-EQ01109202.txt new file mode 100644 index 0000000000..402c564f42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109202.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01109202 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0090000000-25fd11c4ca5ff2dd9955 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0334 C7H5O+ 1 105.0335 -0.53 + 157.028 C10H5O2+ 1 157.0284 -2.41 + 202.0775 C16H10+ 1 202.0777 -0.77 + 204.0807 C15H10N+ 1 204.0808 -0.5 + 232.0755 C16H10NO+ 1 232.0757 -0.85 + 250.0861 C16H12NO2+ 1 250.0863 -0.65 + 278.1174 C18H16NO2+ 1 278.1176 -0.58 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 105.0334 3627902 32 + 157.028 1569122.1 13 + 202.0775 7699134.5 68 + 204.0807 1332618.6 11 + 232.0755 112334128 999 + 250.0861 41242336 366 + 278.1174 6754146 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109203.txt b/Eawag/MSBNK-Eawag-EQ01109203.txt new file mode 100644 index 0000000000..f54db17eaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109203.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01109203 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-001i-0290000000-ed27a7145fb88e61698a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0497 C7H6N+ 1 104.0495 2.55 + 105.0334 C7H5O+ 1 105.0335 -0.89 + 147.0437 C9H7O2+ 1 147.0441 -2.42 + 182.0965 C13H12N+ 1 182.0964 0.36 + 202.0776 C16H10+ 1 202.0777 -0.31 + 204.0806 C15H10N+ 1 204.0808 -0.65 + 206.0962 C15H12N+ 1 206.0964 -1.3 + 222.0914 C15H12NO+ 1 222.0913 0.33 + 232.0755 C16H10NO+ 1 232.0757 -0.71 + 250.0861 C16H12NO2+ 1 250.0863 -0.53 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 104.0497 1617347.2 16 + 105.0334 29254786 299 + 147.0437 1500795.5 15 + 182.0965 1507394.9 15 + 202.0776 8618713 88 + 204.0806 26072768 266 + 206.0962 1146608.4 11 + 222.0914 2542956.5 26 + 232.0755 97692104 999 + 250.0861 14059487 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109204.txt b/Eawag/MSBNK-Eawag-EQ01109204.txt new file mode 100644 index 0000000000..96e3ad72b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109204.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01109204 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0zgi-0490000000-ed002fc064f25787087d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9972 C3HO2+ 1 68.9971 1.08 + 104.0495 C7H6N+ 1 104.0495 -0.09 + 105.0334 C7H5O+ 1 105.0335 -0.82 + 129.0336 C9H5O+ 1 129.0335 1.21 + 157.0285 C10H5O2+ 1 157.0284 0.5 + 165.0698 C13H9+ 1 165.0699 -0.17 + 176.0617 C14H8+ 1 176.0621 -1.79 + 177.0698 C14H9+ 1 177.0699 -0.47 + 178.0779 C14H10+ 1 178.0777 1.08 + 202.0778 C16H10+ 1 202.0777 0.59 + 203.072 C15H9N+ 1 203.073 -4.72 + 204.0806 C15H10N+ 1 204.0808 -0.73 + 206.0962 C15H12N+ 1 206.0964 -0.93 + 232.0756 C16H10NO+ 1 232.0757 -0.39 + 250.0864 C16H12NO2+ 1 250.0863 0.44 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 68.9972 562296.6 11 + 104.0495 3297094.8 65 + 105.0334 37445312 742 + 129.0336 1376748 27 + 157.0285 789519.8 15 + 165.0698 590719.3 11 + 176.0617 1871943.4 37 + 177.0698 12047600 238 + 178.0779 2887890.2 57 + 202.0778 9252227 183 + 203.072 10150761 201 + 204.0806 50381748 999 + 206.0962 1562804.4 30 + 232.0756 40179772 796 + 250.0864 3455313 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109205.txt b/Eawag/MSBNK-Eawag-EQ01109205.txt new file mode 100644 index 0000000000..920f73d30e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109205.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01109205 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-0890000000-90bb0882b4b32ded44e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.85 + 68.9971 C3HO2+ 1 68.9971 -0.35 + 77.0387 C6H5+ 1 77.0386 1.72 + 95.049 C6H7O+ 1 95.0491 -1.24 + 104.0494 C7H6N+ 1 104.0495 -0.75 + 105.0334 C7H5O+ 1 105.0335 -0.6 + 129.0334 C9H5O+ 1 129.0335 -0.44 + 157.0282 C10H5O2+ 1 157.0284 -1.44 + 176.0619 C14H8+ 1 176.0621 -0.75 + 177.0698 C14H9+ 1 177.0699 -0.21 + 178.0785 C14H10+ 1 178.0777 4.51 + 195.0803 C14H11O+ 1 195.0804 -0.48 + 202.0781 C16H10+ 1 202.0777 1.95 + 203.0725 C15H9N+ 1 203.073 -2.24 + 204.0807 C15H10N+ 1 204.0808 -0.43 + 206.0968 C15H12N+ 1 206.0964 1.74 + 232.0757 C16H10NO+ 1 232.0757 -0.06 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0387 1212819.8 38 + 68.9971 664993.1 20 + 77.0387 885887 27 + 95.049 4368780.5 137 + 104.0494 3917909.8 123 + 105.0334 25068908 788 + 129.0334 1985919 62 + 157.0282 474391.8 14 + 176.0619 10649151 335 + 177.0698 19247530 605 + 178.0785 4431481.5 139 + 195.0803 1869644.4 58 + 202.0781 7959854 250 + 203.0725 23910654 752 + 204.0807 31750282 999 + 206.0968 548120.4 17 + 232.0757 7852200 247 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109206.txt b/Eawag/MSBNK-Eawag-EQ01109206.txt new file mode 100644 index 0000000000..3b2fd1d2ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109206.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01109206 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ufr-1950000000-d0f7c07a9a8498ceb4a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.88 + 77.0385 C6H5+ 1 77.0386 -1.54 + 95.049 C6H7O+ 1 95.0491 -1.16 + 104.0494 C7H6N+ 1 104.0495 -1.19 + 105.0332 C7H5O+ 1 105.0335 -2.49 + 165.0696 C13H9+ 1 165.0699 -1.83 + 169.0648 C12H9O+ 1 169.0648 0.03 + 176.062 C14H8+ 1 176.0621 -0.49 + 177.07 C14H9+ 1 177.0699 0.82 + 178.0783 C14H10+ 1 178.0777 3.14 + 203.0725 C15H9N+ 1 203.073 -2.09 + 204.0806 C15H10N+ 1 204.0808 -1.03 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0385 2684937.5 73 + 77.0385 2403657 65 + 95.049 10904415 297 + 104.0494 6012580 164 + 105.0332 17685892 482 + 165.0696 476385.9 13 + 169.0648 6656664 181 + 176.062 29088074 793 + 177.07 15852073 432 + 178.0783 6668126.5 181 + 203.0725 36604552 999 + 204.0806 12837269 350 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109207.txt b/Eawag/MSBNK-Eawag-EQ01109207.txt new file mode 100644 index 0000000000..bd14c0fe6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109207.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01109207 +RECORD_TITLE: Ethyl 2-cyano-3,3-diphenylacrylate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11092 +CH$NAME: Ethyl 2-cyano-3,3-diphenylacrylate +CH$NAME: ethyl 2-cyano-3,3-diphenylprop-2-enoate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C18H15NO2 +CH$EXACT_MASS: 277.1102787 +CH$SMILES: CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 +CH$LINK: CAS 5351-18-8 +CH$LINK: KEGG D04101 +CH$LINK: PUBCHEM CID:243274 +CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 212674 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.995 min +MS$FOCUSED_ION: BASE_PEAK 278.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0fb9-4920000000-7c31120dfc564aa4747b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.13 + 53.0386 C4H5+ 1 53.0386 -0.24 + 75.0229 C6H3+ 1 75.0229 -0.89 + 77.0385 C6H5+ 1 77.0386 -1.54 + 95.049 C6H7O+ 1 95.0491 -0.99 + 104.0493 C7H6N+ 1 104.0495 -2.07 + 105.0337 C7H5O+ 1 105.0335 2.23 + 128.0495 C9H6N+ 1 128.0495 0.57 + 129.0336 C9H5O+ 1 129.0335 1.21 + 150.0463 C12H6+ 1 150.0464 -0.62 + 151.0541 C12H7+ 1 151.0542 -1.01 + 152.0619 C12H8+ 1 152.0621 -1.08 + 169.0646 C12H9O+ 1 169.0648 -1.23 + 176.062 C14H8+ 1 176.0621 -0.4 + 178.0778 C14H10+ 1 178.0777 0.65 + 201.0572 C15H7N+ 1 201.0573 -0.69 + 203.0724 C15H9N+ 1 203.073 -2.77 + 220.0755 C15H10NO+ 1 220.0757 -0.79 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.0229 3264117.8 118 + 53.0386 3898657.2 141 + 75.0229 1746065.1 63 + 77.0385 5792762 209 + 95.049 15469142 560 + 104.0493 3384881.5 122 + 105.0337 2809095 101 + 128.0495 815424 29 + 129.0336 1437563.4 52 + 150.0463 1341888.9 48 + 151.0541 2012053.1 72 + 152.0619 3542697 128 + 169.0646 11444240 414 + 176.062 27557416 999 + 178.0778 4674078 169 + 201.0572 1993518.6 72 + 203.0724 14490797 525 + 220.0755 2938303.8 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109401.txt b/Eawag/MSBNK-Eawag-EQ01109401.txt new file mode 100644 index 0000000000..deb448ebb3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109401.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01109401 +RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11094 +CH$NAME: Ethylene glycol diglycidyl ether +CH$NAME: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14O4 +CH$EXACT_MASS: 174.0892089 +CH$SMILES: C(COCC1CO1)OCC1CO1 +CH$IUPAC: InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2 +CH$LINK: CAS 2224-15-9 +CH$LINK: PUBCHEM CID:16683 +CH$LINK: INCHIKEY AOBIOSPNXBMOAT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15820 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.678 min +MS$FOCUSED_ION: BASE_PEAK 192.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17081594.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-9500000000-b85efa9c8b9394ff71c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.78 + 57.0335 C3H5O+ 1 57.0335 0.38 + 59.0492 C3H7O+ 1 59.0491 0.35 + 71.0491 C4H7O+ 1 71.0491 0.03 + 73.0284 C3H5O2+ 1 73.0284 0.48 + 73.0648 C4H9O+ 1 73.0648 -0.16 + 75.0441 C3H7O2+ 1 75.0441 0.49 + 83.049 C5H7O+ 1 83.0491 -1.29 + 87.0441 C4H7O2+ 1 87.0441 0.32 + 89.0596 C4H9O2+ 1 89.0597 -1.08 + 99.0441 C5H7O2+ 1 99.0441 0.33 + 101.0598 C5H9O2+ 1 101.0597 0.5 + 103.0756 C5H11O2+ 1 103.0754 1.93 + 113.0598 C6H9O2+ 1 113.0597 0.67 + 119.0702 C5H11O3+ 1 119.0703 -0.44 + 131.0703 C6H11O3+ 1 131.0703 0.38 + 175.0966 C8H15O4+ 1 175.0965 0.51 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0542 34259.9 36 + 57.0335 945604.2 999 + 59.0492 294493.2 311 + 71.0491 62077.8 65 + 73.0284 44604.7 47 + 73.0648 41422.6 43 + 75.0441 98019.9 103 + 83.049 47193.1 49 + 87.0441 69887.5 73 + 89.0596 51079.7 53 + 99.0441 272537.1 287 + 101.0598 557515.1 588 + 103.0756 15529.9 16 + 113.0598 21581.8 22 + 119.0702 65033.8 68 + 131.0703 15425.6 16 + 175.0966 606671.6 640 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109402.txt b/Eawag/MSBNK-Eawag-EQ01109402.txt new file mode 100644 index 0000000000..8293a6acd1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109402.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01109402 +RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11094 +CH$NAME: Ethylene glycol diglycidyl ether +CH$NAME: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14O4 +CH$EXACT_MASS: 174.0892089 +CH$SMILES: C(COCC1CO1)OCC1CO1 +CH$IUPAC: InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2 +CH$LINK: CAS 2224-15-9 +CH$LINK: PUBCHEM CID:16683 +CH$LINK: INCHIKEY AOBIOSPNXBMOAT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15820 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.678 min +MS$FOCUSED_ION: BASE_PEAK 192.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17081594.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9500000000-e8524790e78d8e9e48b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.44 + 55.0542 C4H7+ 1 55.0542 -0.23 + 57.0335 C3H5O+ 1 57.0335 0.18 + 59.0492 C3H7O+ 1 59.0491 0.22 + 71.0492 C4H7O+ 1 71.0491 0.67 + 73.0284 C3H5O2+ 1 73.0284 -0.36 + 73.0647 C4H9O+ 1 73.0648 -1.3 + 75.044 C3H7O2+ 1 75.0441 -0.63 + 83.049 C5H7O+ 1 83.0491 -1.29 + 87.044 C4H7O2+ 1 87.0441 -0.91 + 89.0596 C4H9O2+ 1 89.0597 -0.66 + 99.0441 C5H7O2+ 1 99.0441 0.26 + 101.0597 C5H9O2+ 1 101.0597 0.35 + 103.0753 C5H11O2+ 1 103.0754 -0.3 + 113.0597 C6H9O2+ 1 113.0597 0.2 + 119.0702 C5H11O3+ 1 119.0703 -0.95 + 175.0965 C8H15O4+ 1 175.0965 0.16 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0179 11441.1 12 + 55.0542 23641.8 26 + 57.0335 907283.2 999 + 59.0492 287773 316 + 71.0492 55412.9 61 + 73.0284 53143.2 58 + 73.0647 41746 45 + 75.044 80599.8 88 + 83.049 47846.3 52 + 87.044 69761.9 76 + 89.0596 44223.6 48 + 99.0441 222272.5 244 + 101.0597 494025.2 543 + 103.0753 9805.5 10 + 113.0597 22188.1 24 + 119.0702 59676.3 65 + 175.0965 477622.1 525 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109403.txt b/Eawag/MSBNK-Eawag-EQ01109403.txt new file mode 100644 index 0000000000..9ed973cb47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109403.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01109403 +RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11094 +CH$NAME: Ethylene glycol diglycidyl ether +CH$NAME: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14O4 +CH$EXACT_MASS: 174.0892089 +CH$SMILES: C(COCC1CO1)OCC1CO1 +CH$IUPAC: InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2 +CH$LINK: CAS 2224-15-9 +CH$LINK: PUBCHEM CID:16683 +CH$LINK: INCHIKEY AOBIOSPNXBMOAT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15820 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.678 min +MS$FOCUSED_ION: BASE_PEAK 192.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17081594.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9100000000-3d6631f5db68ab75badd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.61 + 55.0542 C4H7+ 1 55.0542 -0.09 + 57.0335 C3H5O+ 1 57.0335 0.38 + 59.0492 C3H7O+ 1 59.0491 0.41 + 71.0491 C4H7O+ 1 71.0491 -0.08 + 73.0284 C3H5O2+ 1 73.0284 -0.15 + 73.0647 C4H9O+ 1 73.0648 -0.99 + 75.0441 C3H7O2+ 1 75.0441 0.08 + 83.0491 C5H7O+ 1 83.0491 -0.28 + 87.0441 C4H7O2+ 1 87.0441 0.49 + 99.0441 C5H7O2+ 1 99.0441 0.18 + 101.0598 C5H9O2+ 1 101.0597 0.73 + 175.0967 C8H15O4+ 1 175.0965 1.29 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0179 19196.4 19 + 55.0542 38713.5 39 + 57.0335 967039 999 + 59.0492 231400.9 239 + 71.0491 68583.7 70 + 73.0284 68183.2 70 + 73.0647 27673.5 28 + 75.0441 102689.5 106 + 83.0491 38195.3 39 + 87.0441 59484.1 61 + 99.0441 160729 166 + 101.0598 156568.5 161 + 175.0967 60501.7 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109404.txt b/Eawag/MSBNK-Eawag-EQ01109404.txt new file mode 100644 index 0000000000..1ba3d8f283 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109404.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01109404 +RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11094 +CH$NAME: Ethylene glycol diglycidyl ether +CH$NAME: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14O4 +CH$EXACT_MASS: 174.0892089 +CH$SMILES: C(COCC1CO1)OCC1CO1 +CH$IUPAC: InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2 +CH$LINK: CAS 2224-15-9 +CH$LINK: PUBCHEM CID:16683 +CH$LINK: INCHIKEY AOBIOSPNXBMOAT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15820 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.678 min +MS$FOCUSED_ION: BASE_PEAK 192.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17081594.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-dbc3d161f3b803a28f83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.89 + 55.0543 C4H7+ 1 55.0542 0.74 + 57.0335 C3H5O+ 1 57.0335 0.52 + 59.0492 C3H7O+ 1 59.0491 0.48 + 71.049 C4H7O+ 1 71.0491 -1.48 + 73.0284 C3H5O2+ 1 73.0284 0.06 + 75.0441 C3H7O2+ 1 75.0441 0.69 + 83.0491 C5H7O+ 1 83.0491 -0.92 + 87.0443 C4H7O2+ 1 87.0441 2.42 + 99.0442 C5H7O2+ 1 99.0441 1.11 + 101.0597 C5H9O2+ 1 101.0597 -0.03 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0177 15986 23 + 55.0543 27693.3 40 + 57.0335 685675.7 999 + 59.0492 112040 163 + 71.049 46102.4 67 + 73.0284 68575.8 99 + 75.0441 68159.1 99 + 83.0491 22290.1 32 + 87.0443 30262.5 44 + 99.0442 72191.9 105 + 101.0597 44049.7 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109405.txt b/Eawag/MSBNK-Eawag-EQ01109405.txt new file mode 100644 index 0000000000..c292be9f6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109405.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01109405 +RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11094 +CH$NAME: Ethylene glycol diglycidyl ether +CH$NAME: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H14O4 +CH$EXACT_MASS: 174.0892089 +CH$SMILES: C(COCC1CO1)OCC1CO1 +CH$IUPAC: InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2 +CH$LINK: CAS 2224-15-9 +CH$LINK: PUBCHEM CID:16683 +CH$LINK: INCHIKEY AOBIOSPNXBMOAT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15820 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.678 min +MS$FOCUSED_ION: BASE_PEAK 192.1231 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17081594.97 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-ed49f3c71f21710f672e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.75 + 57.0335 C3H5O+ 1 57.0335 0.45 + 59.0491 C3H7O+ 1 59.0491 -0.17 + 71.0491 C4H7O+ 1 71.0491 -0.73 + 73.0284 C3H5O2+ 1 73.0284 0.48 + 75.0441 C3H7O2+ 1 75.0441 0.29 + 83.0492 C5H7O+ 1 83.0491 0.18 + 99.0442 C5H7O2+ 1 99.0441 1.26 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0179 20461.8 44 + 57.0335 458033.1 999 + 59.0491 58468 127 + 71.0491 30342.3 66 + 73.0284 42647.7 93 + 75.0441 44055.5 96 + 83.0492 14407.8 31 + 99.0442 25469.1 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109501.txt b/Eawag/MSBNK-Eawag-EQ01109501.txt new file mode 100644 index 0000000000..c6a992c342 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109501.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01109501 +RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11095 +CH$NAME: tert-Butyl phenyl glycidyl ether +CH$NAME: p-tert-Butylphenyl glycidyl ether +CH$NAME: 2-[(4-tert-butylphenoxy)methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H18O2 +CH$EXACT_MASS: 206.1306798 +CH$SMILES: CC(C)(C)C1=CC=C(OCC2CO2)C=C1 +CH$IUPAC: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3 +CH$LINK: CAS 3101-60-8 +CH$LINK: PUBCHEM CID:18360 +CH$LINK: INCHIKEY HHRACYLRBOUBKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.128 min +MS$FOCUSED_ION: BASE_PEAK 224.1645 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.138 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6069981.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-056r-2900000000-a290ea264ce12e1dbd0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.49 + 95.0492 C6H7O+ 1 95.0491 0.63 + 105.07 C8H9+ 1 105.0699 1.45 + 107.0491 C7H7O+ 1 107.0491 -0.46 + 121.0648 C8H9O+ 1 121.0648 -0.26 + 133.0647 C9H9O+ 1 133.0648 -0.65 + 151.0751 C9H11O2+ 1 151.0754 -1.38 + 163.1116 C11H15O+ 1 163.1117 -0.65 + 177.1273 C12H17O+ 1 177.1274 -0.74 + 207.138 C13H19O2+ 1 207.138 0.4 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0698 367795.1 592 + 95.0492 10124.9 16 + 105.07 9628.6 15 + 107.0491 90311.5 145 + 121.0648 134465.6 216 + 133.0647 158743.6 255 + 151.0751 17901 28 + 163.1116 130013.1 209 + 177.1273 619928.9 999 + 207.138 50398.7 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109502.txt b/Eawag/MSBNK-Eawag-EQ01109502.txt new file mode 100644 index 0000000000..47779751b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109502.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01109502 +RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11095 +CH$NAME: tert-Butyl phenyl glycidyl ether +CH$NAME: p-tert-Butylphenyl glycidyl ether +CH$NAME: 2-[(4-tert-butylphenoxy)methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H18O2 +CH$EXACT_MASS: 206.1306798 +CH$SMILES: CC(C)(C)C1=CC=C(OCC2CO2)C=C1 +CH$IUPAC: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3 +CH$LINK: CAS 3101-60-8 +CH$LINK: PUBCHEM CID:18360 +CH$LINK: INCHIKEY HHRACYLRBOUBKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.128 min +MS$FOCUSED_ION: BASE_PEAK 224.1645 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.138 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6069981.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a6r-4900000000-be6179798aaddd8e8e73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.36 + 107.0491 C7H7O+ 1 107.0491 -0.39 + 121.0648 C8H9O+ 1 121.0648 -0.32 + 133.0647 C9H9O+ 1 133.0648 -0.65 + 163.1116 C11H15O+ 1 163.1117 -0.74 + 177.1273 C12H17O+ 1 177.1274 -0.66 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 456109.3 840 + 107.0491 96024.8 176 + 121.0648 90919.8 167 + 133.0647 105815.5 194 + 163.1116 142794.3 263 + 177.1273 542346.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109503.txt b/Eawag/MSBNK-Eawag-EQ01109503.txt new file mode 100644 index 0000000000..ccf0e61ead --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109503.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01109503 +RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11095 +CH$NAME: tert-Butyl phenyl glycidyl ether +CH$NAME: p-tert-Butylphenyl glycidyl ether +CH$NAME: 2-[(4-tert-butylphenoxy)methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H18O2 +CH$EXACT_MASS: 206.1306798 +CH$SMILES: CC(C)(C)C1=CC=C(OCC2CO2)C=C1 +CH$IUPAC: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3 +CH$LINK: CAS 3101-60-8 +CH$LINK: PUBCHEM CID:18360 +CH$LINK: INCHIKEY HHRACYLRBOUBKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.128 min +MS$FOCUSED_ION: BASE_PEAK 224.1645 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.138 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6069981.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-8900000000-d877dd315cc5d6758808 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.29 + 91.0541 C7H7+ 1 91.0542 -0.87 + 95.049 C6H7O+ 1 95.0491 -1.3 + 105.0698 C8H9+ 1 105.0699 -0.37 + 107.0491 C7H7O+ 1 107.0491 -0.32 + 121.0647 C8H9O+ 1 121.0648 -1.01 + 133.0648 C9H9O+ 1 133.0648 0.38 + 151.1117 C10H15O+ 1 151.1117 -0.53 + 163.1116 C11H15O+ 1 163.1117 -0.74 + 177.1273 C12H17O+ 1 177.1274 -0.66 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0699 543878.2 999 + 91.0541 25598.4 47 + 95.049 16676.4 30 + 105.0698 56411.1 103 + 107.0491 71843.4 131 + 121.0647 52779.5 96 + 133.0648 51777.9 95 + 151.1117 22727.6 41 + 163.1116 141679.5 260 + 177.1273 195587.8 359 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109504.txt b/Eawag/MSBNK-Eawag-EQ01109504.txt new file mode 100644 index 0000000000..a019c49232 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109504.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01109504 +RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11095 +CH$NAME: tert-Butyl phenyl glycidyl ether +CH$NAME: p-tert-Butylphenyl glycidyl ether +CH$NAME: 2-[(4-tert-butylphenoxy)methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H18O2 +CH$EXACT_MASS: 206.1306798 +CH$SMILES: CC(C)(C)C1=CC=C(OCC2CO2)C=C1 +CH$IUPAC: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3 +CH$LINK: CAS 3101-60-8 +CH$LINK: PUBCHEM CID:18360 +CH$LINK: INCHIKEY HHRACYLRBOUBKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.128 min +MS$FOCUSED_ION: BASE_PEAK 224.1645 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.138 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6069981.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-8900000000-2a349cb889f74663773e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.36 + 91.0542 C7H7+ 1 91.0542 0.22 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 105.0698 C8H9+ 1 105.0699 -0.3 + 107.0491 C7H7O+ 1 107.0491 -0.46 + 119.0854 C9H11+ 1 119.0855 -0.87 + 121.0648 C8H9O+ 1 121.0648 0.37 + 123.0804 C8H11O+ 1 123.0804 -0.43 + 131.0857 C10H11+ 1 131.0855 0.98 + 133.0649 C9H9O+ 1 133.0648 0.84 + 135.0805 C9H11O+ 1 135.0804 0.07 + 135.1167 C10H15+ 1 135.1168 -1.12 + 144.0936 C11H12+ 1 144.0934 1.45 + 148.0883 C10H12O+ 1 148.0883 0.32 + 163.1115 C11H15O+ 1 163.1117 -1.3 + 177.1273 C12H17O+ 1 177.1274 -0.31 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 57.0699 354922.5 999 + 91.0542 55358.6 155 + 95.0491 16402.7 46 + 105.0698 99154.8 279 + 107.0491 59343.8 167 + 119.0854 18677 52 + 121.0648 27652.3 77 + 123.0804 34815 97 + 131.0857 12106.5 34 + 133.0649 26021.2 73 + 135.0805 17461.1 49 + 135.1167 14391.4 40 + 144.0936 14459.9 40 + 148.0883 8122.3 22 + 163.1115 71757.5 201 + 177.1273 31784.5 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ01109505.txt b/Eawag/MSBNK-Eawag-EQ01109505.txt new file mode 100644 index 0000000000..b26e39fdd0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01109505.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01109505 +RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11095 +CH$NAME: tert-Butyl phenyl glycidyl ether +CH$NAME: p-tert-Butylphenyl glycidyl ether +CH$NAME: 2-[(4-tert-butylphenoxy)methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C13H18O2 +CH$EXACT_MASS: 206.1306798 +CH$SMILES: CC(C)(C)C1=CC=C(OCC2CO2)C=C1 +CH$IUPAC: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3 +CH$LINK: CAS 3101-60-8 +CH$LINK: PUBCHEM CID:18360 +CH$LINK: INCHIKEY HHRACYLRBOUBKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17339 +AC$INSTRUMENT: Q Exactive Plus +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.128 min +MS$FOCUSED_ION: BASE_PEAK 224.1645 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.138 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6069981.77 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9800000000-b6d096ec279a187d8ef2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.23 + 79.0542 C6H7+ 1 79.0542 -0.37 + 91.0542 C7H7+ 1 91.0542 0.05 + 93.0698 C7H9+ 1 93.0699 -0.45 + 95.0491 C6H7O+ 1 95.0491 -0.5 + 103.0543 C8H7+ 1 103.0542 0.41 + 105.0699 C8H9+ 1 105.0699 -0.15 + 107.0491 C7H7O+ 1 107.0491 -0.32 + 107.0854 C8H11+ 1 107.0855 -0.76 + 115.0542 C9H7+ 1 115.0542 -0.28 + 117.0696 C9H9+ 1 117.0699 -2.27 + 119.0855 C9H11+ 1 119.0855 -0.23 + 121.065 C8H9O+ 1 121.0648 1.51 + 123.0804 C8H11O+ 1 123.0804 -0.56 + 129.0698 C10H9+ 1 129.0699 -0.46 + 133.0648 C9H9O+ 1 133.0648 -0.31 + 135.0805 C9H11O+ 1 135.0804 0.41 + 144.0935 C11H12+ 1 144.0934 1.03 + 148.0879 C10H12O+ 1 148.0883 -2.15 + 163.1114 C11H15O+ 1 163.1117 -2.33 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 57.0699 253738.6 999 + 79.0542 38545.8 151 + 91.0542 105520.4 415 + 93.0698 17484.4 68 + 95.0491 29043.9 114 + 103.0543 18264.9 71 + 105.0699 144389.9 568 + 107.0491 37594.1 148 + 107.0854 7676.7 30 + 115.0542 10475.8 41 + 117.0696 11551.7 45 + 119.0855 28816.6 113 + 121.065 14709.5 57 + 123.0804 36074 142 + 129.0698 30411.3 119 + 133.0648 16937.5 66 + 135.0805 16428 64 + 144.0935 25536 100 + 148.0879 18809.6 74 + 163.1114 18523.6 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110001.txt b/Eawag/MSBNK-Eawag-EQ01110001.txt new file mode 100644 index 0000000000..0658277b56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110001.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01110001 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-000i-0900000000-f91de1e4c05f8c5cd8e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0645 C7H9O+ 1 109.0648 -2.53 + 155.0161 C7H7O2S+ 1 155.0161 -0.21 + 187.0423 C8H11O3S+ 1 187.0423 -0.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 109.0645 1281681.4 13 + 155.0161 35821016 387 + 187.0423 92284776 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110002.txt b/Eawag/MSBNK-Eawag-EQ01110002.txt new file mode 100644 index 0000000000..fc5ad5e2ee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110002.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01110002 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-2612d73de192ac376f37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.75 + 109.0647 C7H9O+ 1 109.0648 -0.5 + 155.016 C7H7O2S+ 1 155.0161 -0.6 + 187.0423 C8H11O3S+ 1 187.0423 -0.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0542 5117377 88 + 109.0647 14420315 250 + 155.016 57477308 999 + 187.0423 22645702 393 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110003.txt b/Eawag/MSBNK-Eawag-EQ01110003.txt new file mode 100644 index 0000000000..347957b5fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110003.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01110003 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-4900000000-d9e04e071851dd5c7fb8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.33 + 67.0542 C5H7+ 1 67.0542 0.33 + 91.0542 C7H7+ 1 91.0542 -0.08 + 92.0619 C7H8+ 1 92.0621 -1.53 + 108.057 C7H8O+ 1 108.057 0.35 + 109.0648 C7H9O+ 1 109.0648 0.06 + 155.0161 C7H7O2S+ 1 155.0161 0.09 + 187.0423 C8H11O3S+ 1 187.0423 -0.46 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0386 1019352 38 + 67.0542 684286.9 26 + 91.0542 19243528 734 + 92.0619 1468561.9 56 + 108.057 829562.8 31 + 109.0648 26190332 999 + 155.0161 14887610 567 + 187.0423 1685666.2 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110004.txt b/Eawag/MSBNK-Eawag-EQ01110004.txt new file mode 100644 index 0000000000..698be7bfec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110004.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01110004 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9300000000-630c56e8ca30282747ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.31 + 91.0542 C7H7+ 1 91.0542 -0.08 + 92.0619 C7H8+ 1 92.0621 -1.2 + 109.0648 C7H9O+ 1 109.0648 -0.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0387 1887075.4 41 + 91.0542 44975412 999 + 92.0619 2472988.8 54 + 109.0648 19484202 432 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110005.txt b/Eawag/MSBNK-Eawag-EQ01110005.txt new file mode 100644 index 0000000000..1206d6d8e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110005.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01110005 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9100000000-00223b5fb53033cfcc50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.02 + 91.0542 C7H7+ 1 91.0542 0.17 + 92.0621 C7H8+ 1 92.0621 1.04 + 108.057 C7H8O+ 1 108.057 0.56 + 109.0648 C7H9O+ 1 109.0648 0.41 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0386 8696196 95 + 91.0542 91077280 999 + 92.0621 3149378.2 34 + 108.057 1198251.2 13 + 109.0648 13818608 151 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110006.txt b/Eawag/MSBNK-Eawag-EQ01110006.txt new file mode 100644 index 0000000000..b3813f70c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110006.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01110006 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0006-9000000000-48c2ab1d78f3d532cf8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.26 + 91.0542 C7H7+ 1 91.0542 0.25 + 92.0621 C7H8+ 1 92.0621 0.7 + 107.0493 C7H7O+ 1 107.0491 1.49 + 109.0649 C7H9O+ 1 109.0648 0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0386 15528412 263 + 91.0542 58949980 999 + 92.0621 1648766.2 27 + 107.0493 670738.8 11 + 109.0649 3439963.5 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110007.txt b/Eawag/MSBNK-Eawag-EQ01110007.txt new file mode 100644 index 0000000000..645faa868e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110007.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01110007 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014l-9000000000-3a1348c42d383eb5b1ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.16 + 63.023 C5H3+ 1 63.0229 1.14 + 65.0386 C5H5+ 1 65.0386 -0.21 + 79.0545 C6H7+ 1 79.0542 3.43 + 91.0542 C7H7+ 1 91.0542 -0.08 + 92.0623 C7H8+ 1 92.0621 2.36 + 107.0492 C7H7O+ 1 107.0491 0.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 51.0229 415464.4 13 + 63.023 1082777.5 34 + 65.0386 31082876 999 + 79.0545 383512.9 12 + 91.0542 26304044 845 + 92.0623 386504.5 12 + 107.0492 809388.7 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110008.txt b/Eawag/MSBNK-Eawag-EQ01110008.txt new file mode 100644 index 0000000000..a4fd673194 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110008.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01110008 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-45cc97ad774e41a0f657 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.06 + 63.023 C5H3+ 1 63.0229 0.66 + 65.0386 C5H5+ 1 65.0386 -0.21 + 91.0542 C7H7+ 1 91.0542 0.25 + 107.0492 C7H7O+ 1 107.0491 0.78 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 51.0229 1354513.4 37 + 63.023 2589102.5 72 + 65.0386 35896028 999 + 91.0542 11258197 313 + 107.0492 732169.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110009.txt b/Eawag/MSBNK-Eawag-EQ01110009.txt new file mode 100644 index 0000000000..2ba985fd9a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110009.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01110009 +RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11100 +CH$NAME: Methyl toluene-4-sulfonate +CH$NAME: Methyl p-toluenesulfonate +CH$NAME: methyl 4-methylbenzenesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H10O3S +CH$EXACT_MASS: 186.0350652 +CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1 +CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 +CH$LINK: CAS 80-48-8 +CH$LINK: PUBCHEM CID:6645 +CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6393 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.707 min +MS$FOCUSED_ION: BASE_PEAK 187.0421 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-a070e5599bcdb0566aa5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.03 + 63.0229 C5H3+ 1 63.0229 0.12 + 65.0385 C5H5+ 1 65.0386 -0.56 + 91.0542 C7H7+ 1 91.0542 -0.67 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.0228 1786976.9 116 + 63.0229 1955550.2 127 + 65.0385 15362192 999 + 91.0542 2153771.5 140 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110301.txt b/Eawag/MSBNK-Eawag-EQ01110301.txt new file mode 100644 index 0000000000..e3629c6ddb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110301.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01110301 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-2123916105d908ad6473 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0418 C7H9S+ 1 125.0419 -1.46 + 153.0367 C8H9OS+ 1 153.0369 -1.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 125.0418 310509.2 27 + 153.0367 11160969 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110302.txt b/Eawag/MSBNK-Eawag-EQ01110302.txt new file mode 100644 index 0000000000..cdfdd423ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110302.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01110302 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0udi-0900000000-5744cffd786efc7a11ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0106 C6H5S+ 1 109.0106 -0.73 + 125.0418 C7H9S+ 1 125.0419 -0.92 + 153.0368 C8H9OS+ 1 153.0369 -0.7 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 109.0106 1047296.9 141 + 125.0418 1884301.6 254 + 153.0368 7388498 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110303.txt b/Eawag/MSBNK-Eawag-EQ01110303.txt new file mode 100644 index 0000000000..9aab5bd61a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110303.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01110303 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0pdi-0900000000-e245605b1753d8542752 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0464 C6H6+ 1 78.0464 0.39 + 79.0542 C6H7+ 1 79.0542 0.05 + 109.0106 C6H5S+ 1 109.0106 -0.45 + 110.0184 C6H6S+ 1 110.0185 -0.24 + 111.0261 C6H7S+ 1 111.0263 -1.47 + 125.0419 C7H9S+ 1 125.0419 -0.49 + 153.0368 C8H9OS+ 1 153.0369 -0.3 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 78.0464 82482.9 27 + 79.0542 99924.3 32 + 109.0106 3034966.5 999 + 110.0184 249453.4 82 + 111.0261 132425.5 43 + 125.0419 2011773 662 + 153.0368 2379708 783 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110304.txt b/Eawag/MSBNK-Eawag-EQ01110304.txt new file mode 100644 index 0000000000..ab624f2bd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110304.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01110304 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-0900000000-0367b84e0dd9307b57d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0464 C6H6+ 1 78.0464 0.19 + 79.0542 C6H7+ 1 79.0542 0.05 + 95.0492 C6H7O+ 1 95.0491 0.69 + 109.0106 C6H5S+ 1 109.0106 -0.24 + 110.0185 C6H6S+ 1 110.0185 -0.17 + 111.0263 C6H7S+ 1 111.0263 0.04 + 124.0344 C7H8S+ 1 124.0341 1.9 + 125.0419 C7H9S+ 1 125.0419 -0.18 + 153.0369 C8H9OS+ 1 153.0369 0.5 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 78.0464 296038.2 53 + 79.0542 153297.7 27 + 95.0492 153230.4 27 + 109.0106 5504434.5 999 + 110.0185 826440.2 149 + 111.0263 260557.1 47 + 124.0344 56508.7 10 + 125.0419 1349951.5 245 + 153.0369 735907.9 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110305.txt b/Eawag/MSBNK-Eawag-EQ01110305.txt new file mode 100644 index 0000000000..f4daf3a7a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110305.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01110305 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-1900000000-ca11c2604600e5aab140 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.63 + 65.0385 C5H5+ 1 65.0386 -1.62 + 78.0464 C6H6+ 1 78.0464 -0.1 + 79.0542 C6H7+ 1 79.0542 -0.62 + 95.0491 C6H7O+ 1 95.0491 -0.27 + 109.0106 C6H5S+ 1 109.0106 -0.59 + 110.0184 C6H6S+ 1 110.0185 -0.24 + 111.0263 C6H7S+ 1 111.0263 -0.03 + 124.0339 C7H8S+ 1 124.0341 -1.92 + 125.0418 C7H9S+ 1 125.0419 -0.79 + 138.0131 C7H6OS+ 1 138.0134 -2.03 + 153.0372 C8H9OS+ 1 153.0369 2.19 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0386 57431.5 13 + 65.0385 77358.8 17 + 78.0464 437034.3 99 + 79.0542 113054.5 25 + 95.0491 304673.2 69 + 109.0106 4406677.5 999 + 110.0184 1108607.8 251 + 111.0263 163799.8 37 + 124.0339 65542.6 14 + 125.0418 411194.8 93 + 138.0131 45197.1 10 + 153.0372 93657.2 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110306.txt b/Eawag/MSBNK-Eawag-EQ01110306.txt new file mode 100644 index 0000000000..fd9558b225 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110306.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01110306 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-3900000000-d364231958b0df27e426 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.63 + 65.0386 C5H5+ 1 65.0386 -0.21 + 66.0464 C5H6+ 1 66.0464 -0.52 + 77.0386 C6H5+ 1 77.0386 0.24 + 78.0464 C6H6+ 1 78.0464 0.09 + 79.0542 C6H7+ 1 79.0542 -0.62 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0491 C6H7O+ 1 95.0491 -0.11 + 109.0106 C6H5S+ 1 109.0106 -0.1 + 110.0185 C6H6S+ 1 110.0185 0.04 + 111.0261 C6H7S+ 1 111.0263 -2.23 + 124.034 C7H8S+ 1 124.0341 -1.24 + 125.0418 C7H9S+ 1 125.0419 -1.04 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 53.0386 78053.6 21 + 65.0386 321513.9 89 + 66.0464 122715.1 34 + 77.0386 93630.8 26 + 78.0464 561071.3 156 + 79.0542 87895.6 24 + 91.0542 58369.1 16 + 95.0491 409699 114 + 109.0106 3578627.5 999 + 110.0185 1276344.1 356 + 111.0261 114240.5 31 + 124.034 81166.4 22 + 125.0418 93806.4 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110307.txt b/Eawag/MSBNK-Eawag-EQ01110307.txt new file mode 100644 index 0000000000..077781cde9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110307.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01110307 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-07xr-9600000000-a91433570bf4530077d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9793 CHS+ 1 44.9793 -1.31 + 51.0229 C4H3+ 1 51.0229 -0.09 + 53.0386 C4H5+ 1 53.0386 -0.38 + 65.0386 C5H5+ 1 65.0386 -0.21 + 66.0464 C5H6+ 1 66.0464 -0.28 + 68.9793 C3HS+ 1 68.9793 -0.84 + 77.0386 C6H5+ 1 77.0386 -0.16 + 78.0464 C6H6+ 1 78.0464 -0.1 + 84.0028 C4H4S+ 1 84.0028 -0.7 + 91.0542 C7H7+ 1 91.0542 -0.75 + 95.0491 C6H7O+ 1 95.0491 -0.11 + 109.0106 C6H5S+ 1 109.0106 -0.17 + 110.0185 C6H6S+ 1 110.0185 0.04 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 44.9793 43306.7 24 + 51.0229 275350.6 154 + 53.0386 92875.8 52 + 65.0386 1132513.6 636 + 66.0464 791879.2 444 + 68.9793 130089.6 73 + 77.0386 243157.3 136 + 78.0464 786343.1 441 + 84.0028 100704.4 56 + 91.0542 101939.7 57 + 95.0491 558212.8 313 + 109.0106 1777939.1 999 + 110.0185 1068863.6 600 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110308.txt b/Eawag/MSBNK-Eawag-EQ01110308.txt new file mode 100644 index 0000000000..7c3d6fe300 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110308.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01110308 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9100000000-224f1b30acd0e84548a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9793 CHS+ 1 44.9793 -0.72 + 51.0229 C4H3+ 1 51.0229 -0.16 + 52.0307 C4H4+ 1 52.0308 -0.2 + 53.0386 C4H5+ 1 53.0386 -0.24 + 65.0386 C5H5+ 1 65.0386 -0.33 + 66.0464 C5H6+ 1 66.0464 -0.17 + 68.9793 C3HS+ 1 68.9793 -0.51 + 77.0385 C6H5+ 1 77.0386 -0.55 + 78.0464 C6H6+ 1 78.0464 -0.1 + 84.0029 C4H4S+ 1 84.0028 1.21 + 91.0543 C7H7+ 1 91.0542 1.01 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 109.0106 C6H5S+ 1 109.0106 -0.03 + 110.0184 C6H6S+ 1 110.0185 -0.31 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 44.9793 63561.1 61 + 51.0229 504991.1 485 + 52.0307 83826.8 80 + 53.0386 56678.5 54 + 65.0386 1039311.7 999 + 66.0464 970444.7 932 + 68.9793 195493.5 187 + 77.0385 210860.2 202 + 78.0464 478968.5 460 + 84.0029 93812.7 90 + 91.0543 48934.5 47 + 95.0491 343974.4 330 + 109.0106 547387.4 526 + 110.0184 268000.4 257 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110309.txt b/Eawag/MSBNK-Eawag-EQ01110309.txt new file mode 100644 index 0000000000..86819af7c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110309.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01110309 +RECORD_TITLE: 4-(Methylthio)benzaldehyde; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11103 +CH$NAME: 4-(Methylthio)benzaldehyde +CH$NAME: 4-methylsulfanylbenzaldehyde +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H8OS +CH$EXACT_MASS: 152.0295859 +CH$SMILES: CSC1=CC=C(C=O)C=C1 +CH$IUPAC: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 +CH$LINK: CAS 70-78-0 +CH$LINK: PUBCHEM CID:76985 +CH$LINK: INCHIKEY QRVYABWJVXXOTN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 69432 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.327 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0369 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9000000000-4c5f8f2cd9d8c07b144e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9793 CHS+ 1 44.9793 -1.22 + 50.0151 C4H2+ 1 50.0151 -0.35 + 51.0229 C4H3+ 1 51.0229 -0.91 + 52.0307 C4H4+ 1 52.0308 -0.93 + 53.0386 C4H5+ 1 53.0386 0.48 + 57.9872 C2H2S+ 1 57.9872 1.17 + 65.0385 C5H5+ 1 65.0386 -0.91 + 66.0464 C5H6+ 1 66.0464 -0.75 + 68.9793 C3HS+ 1 68.9793 -1.28 + 77.0385 C6H5+ 1 77.0386 -0.65 + 78.0464 C6H6+ 1 78.0464 -0.59 + 84.0028 C4H4S+ 1 84.0028 -0.15 + 95.0491 C6H7O+ 1 95.0491 -0.91 + 109.0106 C6H5S+ 1 109.0106 -0.66 + 110.0184 C6H6S+ 1 110.0185 -0.93 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 44.9793 92456.2 107 + 50.0151 65226 76 + 51.0229 738911.2 861 + 52.0307 128674.8 149 + 53.0386 39419.5 45 + 57.9872 39475.3 46 + 65.0385 857076.8 999 + 66.0464 816069.6 951 + 68.9793 217775 253 + 77.0385 151646.6 176 + 78.0464 224770.5 261 + 84.0028 57569.1 67 + 95.0491 226820.9 264 + 109.0106 221960.4 258 + 110.0184 49287.5 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110601.txt b/Eawag/MSBNK-Eawag-EQ01110601.txt new file mode 100644 index 0000000000..8d0a920909 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110601.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01110601 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-412fc2056c72cb2d577d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.77 + 71.0855 C5H11+ 1 71.0855 -0.28 + 149.0233 C8H5O3+ 1 149.0233 0.06 + 163.0392 C9H7O3+ 1 163.039 1.65 + 202.0778 C16H10+ 1 202.0777 0.29 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 2587065.8 43 + 71.0855 6063327 102 + 149.0233 59239984 999 + 163.0392 805470.6 13 + 202.0778 5823105 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110602.txt b/Eawag/MSBNK-Eawag-EQ01110602.txt new file mode 100644 index 0000000000..26357b1baa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110602.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01110602 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-28ebd7ebd969ab15774d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.03 + 71.0855 C5H11+ 1 71.0855 -1.03 + 149.0232 C8H5O3+ 1 149.0233 -0.66 + 163.0393 C9H7O3+ 1 163.039 2.31 + 202.0777 C16H10+ 1 202.0777 -0.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 5006581 69 + 71.0855 5208180 72 + 149.0232 72058304 999 + 163.0393 871863.4 12 + 202.0777 6966410.5 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110603.txt b/Eawag/MSBNK-Eawag-EQ01110603.txt new file mode 100644 index 0000000000..59d8c10953 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110603.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01110603 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-14ad4912d7ada9e0df75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.43 + 71.0855 C5H11+ 1 71.0855 -1.03 + 149.0232 C8H5O3+ 1 149.0233 -0.66 + 163.0385 C9H7O3+ 1 163.039 -2.74 + 202.0778 C16H10+ 1 202.0777 0.44 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 5592240 87 + 71.0855 3914226.8 61 + 149.0232 63702304 999 + 163.0385 949396.4 14 + 202.0778 6201736.5 97 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110604.txt b/Eawag/MSBNK-Eawag-EQ01110604.txt new file mode 100644 index 0000000000..a4eba55b0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110604.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01110604 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1900000000-7785891565a0d115e0d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.37 + 71.0855 C5H11+ 1 71.0855 -0.17 + 121.0285 C7H5O2+ 1 121.0284 0.47 + 149.0232 C8H5O3+ 1 149.0233 -0.66 + 163.0386 C9H7O3+ 1 163.039 -2.18 + 202.0778 C16H10+ 1 202.0777 0.37 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 7211573.5 94 + 71.0855 3184028.5 41 + 121.0285 3340483.2 43 + 149.0232 76017928 999 + 163.0386 794096.5 10 + 202.0778 6625282.5 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110605.txt b/Eawag/MSBNK-Eawag-EQ01110605.txt new file mode 100644 index 0000000000..f4f19c0b7c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110605.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01110605 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0002-1910000000-93d607a63b9edda3e154 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.1 + 65.0385 C5H5+ 1 65.0386 -0.8 + 71.0855 C5H11+ 1 71.0855 -0.6 + 93.0334 C6H5O+ 1 93.0335 -1.23 + 121.0283 C7H5O2+ 1 121.0284 -0.91 + 149.0233 C8H5O3+ 1 149.0233 -0.46 + 181.0496 C9H9O4+ 1 181.0495 0.11 + 202.0777 C16H10+ 1 202.0777 -0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0699 5300591 114 + 65.0385 3240180.5 69 + 71.0855 1290824.6 27 + 93.0334 1425502.2 30 + 121.0283 10579707 227 + 149.0233 46373064 999 + 181.0496 717103.3 15 + 202.0777 6470628.5 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110606.txt b/Eawag/MSBNK-Eawag-EQ01110606.txt new file mode 100644 index 0000000000..9258577215 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110606.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01110606 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00r2-4910000000-e7f4f8f457f9b40a1902 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.17 + 65.0385 C5H5+ 1 65.0386 -0.45 + 93.0335 C6H5O+ 1 93.0335 0.25 + 111.0439 C6H7O2+ 1 111.0441 -1.31 + 121.0286 C7H5O2+ 1 121.0284 1.54 + 149.0234 C8H5O3+ 1 149.0233 0.26 + 202.0777 C16H10+ 1 202.0777 0.21 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 3130765.8 152 + 65.0385 11509646 561 + 93.0335 2660658.2 129 + 111.0439 1937955.4 94 + 121.0286 13558908 661 + 149.0234 20482048 999 + 202.0777 5778766 281 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110607.txt b/Eawag/MSBNK-Eawag-EQ01110607.txt new file mode 100644 index 0000000000..0f18e2c4c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110607.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01110607 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9120000000-67830531cd43632c4591 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.7 + 65.0386 C5H5+ 1 65.0386 -0.09 + 93.0335 C6H5O+ 1 93.0335 -0.33 + 111.0442 C6H7O2+ 1 111.0441 1.03 + 121.0286 C7H5O2+ 1 121.0284 1.42 + 202.0778 C16H10+ 1 202.0777 0.52 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0698 961510.6 43 + 65.0386 22315440 999 + 93.0335 1092790.8 48 + 111.0442 1288924.4 57 + 121.0286 2586732 115 + 202.0778 6244107.5 279 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110608.txt b/Eawag/MSBNK-Eawag-EQ01110608.txt new file mode 100644 index 0000000000..f6461c4890 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110608.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01110608 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-9040000000-a63caee12382ab4f4e70 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.26 + 202.0779 C16H10+ 1 202.0777 1.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.0386 13344990 999 + 202.0779 5966217.5 446 +// diff --git a/Eawag/MSBNK-Eawag-EQ01110609.txt b/Eawag/MSBNK-Eawag-EQ01110609.txt new file mode 100644 index 0000000000..d312dba67d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01110609.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01110609 +RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11106 +CH$NAME: Butyl 2-ethylhexyl phthalate +CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.2144094 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 +CH$LINK: CAS 85-69-8 +CH$LINK: CHEBI 191077 +CH$LINK: PUBCHEM CID:6818 +CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6559 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.006 min +MS$FOCUSED_ION: BASE_PEAK 335.2215 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0uxr-8090000000-b4ac59968eab2604868e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.09 + 202.0779 C16H10+ 1 202.0777 0.89 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.0386 5413656 901 + 202.0779 5998183 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01111801.txt b/Eawag/MSBNK-Eawag-EQ01111801.txt new file mode 100644 index 0000000000..2160b397d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01111801.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01111801 +RECORD_TITLE: Methyl methanesulfonate; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11118 +CH$NAME: Methyl methanesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6O3S +CH$EXACT_MASS: 110.0037651 +CH$SMILES: COS(C)(=O)=O +CH$IUPAC: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 +CH$LINK: CAS 66-27-3 +CH$LINK: CHEBI 25255 +CH$LINK: PUBCHEM CID:4156 +CH$LINK: INCHIKEY MBABOKRGFJTBAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4013 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.385 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.011 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03di-1900000000-38d089a4aa6052c53d44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 47.0491 C2H7O+ 1 47.0491 -0.66 + 78.9848 CH3O2S+ 1 78.9848 -0.88 + 111.0109 C2H7O3S+ 1 111.011 -1.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 47.0491 31130.4 17 + 78.9848 274948.3 151 + 111.0109 1812463.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01111802.txt b/Eawag/MSBNK-Eawag-EQ01111802.txt new file mode 100644 index 0000000000..fe2a873a3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01111802.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01111802 +RECORD_TITLE: Methyl methanesulfonate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11118 +CH$NAME: Methyl methanesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6O3S +CH$EXACT_MASS: 110.0037651 +CH$SMILES: COS(C)(=O)=O +CH$IUPAC: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 +CH$LINK: CAS 66-27-3 +CH$LINK: CHEBI 25255 +CH$LINK: PUBCHEM CID:4156 +CH$LINK: INCHIKEY MBABOKRGFJTBAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4013 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.385 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.011 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-03fr-7900000000-661502dd95dbc8453047 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 47.0491 C2H7O+ 1 47.0491 -0.49 + 78.9848 CH3O2S+ 1 78.9848 -0.68 + 81.0003 CH5O2S+ 1 81.0005 -1.59 + 111.011 C2H7O3S+ 1 111.011 -0.81 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 47.0491 61167.4 59 + 78.9848 734185.4 717 + 81.0003 26169.4 25 + 111.011 1022621.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01111803.txt b/Eawag/MSBNK-Eawag-EQ01111803.txt new file mode 100644 index 0000000000..f2b5e4632d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01111803.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01111803 +RECORD_TITLE: Methyl methanesulfonate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11118 +CH$NAME: Methyl methanesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6O3S +CH$EXACT_MASS: 110.0037651 +CH$SMILES: COS(C)(=O)=O +CH$IUPAC: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 +CH$LINK: CAS 66-27-3 +CH$LINK: CHEBI 25255 +CH$LINK: PUBCHEM CID:4156 +CH$LINK: INCHIKEY MBABOKRGFJTBAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4013 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.385 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.011 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9300000000-a10aff0d9198972b39de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 47.0491 C2H7O+ 1 47.0491 -1.55 + 78.9848 CH3O2S+ 1 78.9848 -0.88 + 81.0004 CH5O2S+ 1 81.0005 -0.46 + 111.0109 C2H7O3S+ 1 111.011 -1.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 47.0491 65773.8 52 + 78.9848 1241169 999 + 81.0004 31061.8 25 + 111.0109 454232.1 365 +// diff --git a/Eawag/MSBNK-Eawag-EQ01111804.txt b/Eawag/MSBNK-Eawag-EQ01111804.txt new file mode 100644 index 0000000000..2796b4398f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01111804.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01111804 +RECORD_TITLE: Methyl methanesulfonate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11118 +CH$NAME: Methyl methanesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6O3S +CH$EXACT_MASS: 110.0037651 +CH$SMILES: COS(C)(=O)=O +CH$IUPAC: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 +CH$LINK: CAS 66-27-3 +CH$LINK: CHEBI 25255 +CH$LINK: PUBCHEM CID:4156 +CH$LINK: INCHIKEY MBABOKRGFJTBAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4013 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.385 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.011 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9100000000-5d5523741024abd21024 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 47.0491 C2H7O+ 1 47.0491 -1.22 + 78.9847 CH3O2S+ 1 78.9848 -1.07 + 111.0109 C2H7O3S+ 1 111.011 -0.95 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 47.0491 51721.2 41 + 78.9847 1233106.1 999 + 111.0109 150214.1 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01111805.txt b/Eawag/MSBNK-Eawag-EQ01111805.txt new file mode 100644 index 0000000000..4544f2c441 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01111805.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01111805 +RECORD_TITLE: Methyl methanesulfonate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11118 +CH$NAME: Methyl methanesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6O3S +CH$EXACT_MASS: 110.0037651 +CH$SMILES: COS(C)(=O)=O +CH$IUPAC: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 +CH$LINK: CAS 66-27-3 +CH$LINK: CHEBI 25255 +CH$LINK: PUBCHEM CID:4156 +CH$LINK: INCHIKEY MBABOKRGFJTBAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4013 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.385 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.011 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-600a326f548c4ace36b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 47.0491 C2H7O+ 1 47.0491 -1.55 + 78.9847 CH3O2S+ 1 78.9848 -1.17 + 111.0111 C2H7O3S+ 1 111.011 0.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 47.0491 37210.6 45 + 78.9847 817156 999 + 111.0111 32687.3 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01111806.txt b/Eawag/MSBNK-Eawag-EQ01111806.txt new file mode 100644 index 0000000000..8e6e322ea1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01111806.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01111806 +RECORD_TITLE: Methyl methanesulfonate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11118 +CH$NAME: Methyl methanesulfonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C2H6O3S +CH$EXACT_MASS: 110.0037651 +CH$SMILES: COS(C)(=O)=O +CH$IUPAC: InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 +CH$LINK: CAS 66-27-3 +CH$LINK: CHEBI 25255 +CH$LINK: PUBCHEM CID:4156 +CH$LINK: INCHIKEY MBABOKRGFJTBAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4013 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-134 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.385 min +MS$FOCUSED_ION: BASE_PEAK 132.9581 +MS$FOCUSED_ION: PRECURSOR_M/Z 111.011 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-004i-9000000000-3615f249e9ae92d2a385 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9848 CH3O2S+ 1 78.9848 -0.78 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 78.9848 491276 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115501.txt b/Eawag/MSBNK-Eawag-EQ01115501.txt new file mode 100644 index 0000000000..76aa9f62ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115501.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01115501 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9100000000-c1227053dad2e20c44a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.65 + 72.0443 C3H6NO+ 1 72.0444 -0.84 + 84.0443 C4H6NO+ 1 84.0444 -0.97 + 126.0548 C6H8NO2+ 1 126.055 -1.11 + 155.0813 C7H11N2O2+ 1 155.0815 -1.22 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0178 1945004.1 66 + 72.0443 29210518 999 + 84.0443 8656628 296 + 126.0548 696114.9 23 + 155.0813 6276813.5 214 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115502.txt b/Eawag/MSBNK-Eawag-EQ01115502.txt new file mode 100644 index 0000000000..ab38943a3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115502.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01115502 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-00di-9000000000-a172f8e0522d19467e49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.65 + 72.0443 C3H6NO+ 1 72.0444 -0.84 + 84.0443 C4H6NO+ 1 84.0444 -0.97 + 126.0546 C6H8NO2+ 1 126.055 -2.68 + 155.0811 C7H11N2O2+ 1 155.0815 -2.9 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0178 7257020.5 246 + 72.0443 29435552 999 + 84.0443 8822742 299 + 126.0546 307505.4 10 + 155.0811 377105.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115503.txt b/Eawag/MSBNK-Eawag-EQ01115503.txt new file mode 100644 index 0000000000..b551dbd700 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115503.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01115503 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-9000000000-31f8e31ccdef5666fd1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.72 + 72.0443 C3H6NO+ 1 72.0444 -0.74 + 84.0443 C4H6NO+ 1 84.0444 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 14656526 561 + 72.0443 26064714 999 + 84.0443 4363359.5 167 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115504.txt b/Eawag/MSBNK-Eawag-EQ01115504.txt new file mode 100644 index 0000000000..b30e5c1ef5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115504.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01115504 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-05fr-9000000000-88c9d39abe2b29cf9dc1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.79 + 72.0443 C3H6NO+ 1 72.0444 -0.74 + 84.0443 C4H6NO+ 1 84.0444 -0.7 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 16935518 986 + 72.0443 17149290 999 + 84.0443 959566.1 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115505.txt b/Eawag/MSBNK-Eawag-EQ01115505.txt new file mode 100644 index 0000000000..0bda3ed47d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115505.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01115505 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0ab9-9000000000-327b0714c084afedde79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.51 + 72.0444 C3H6NO+ 1 72.0444 -0.42 + 84.0442 C4H6NO+ 1 84.0444 -1.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0178 23573768 999 + 72.0444 14822734 628 + 84.0442 336731.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115506.txt b/Eawag/MSBNK-Eawag-EQ01115506.txt new file mode 100644 index 0000000000..4cd500b19c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115506.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01115506 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-6539e9501f1a81a09e3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.37 + 72.0444 C3H6NO+ 1 72.0444 -0.21 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 55.0178 25555576 999 + 72.0444 9611718 375 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115507.txt b/Eawag/MSBNK-Eawag-EQ01115507.txt new file mode 100644 index 0000000000..fe632e9746 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115507.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01115507 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-bf639077d68faa018808 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 0.6 + 54.0338 C3H4N+ 1 54.0338 0.32 + 55.0178 C3H3O+ 1 55.0178 0.11 + 72.0444 C3H6NO+ 1 72.0444 -0.1 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0131 318048.9 12 + 54.0338 261360.8 10 + 55.0178 25594520 999 + 72.0444 3105223.5 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115508.txt b/Eawag/MSBNK-Eawag-EQ01115508.txt new file mode 100644 index 0000000000..0d4a0f50ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115508.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01115508 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-f1a08e2454bfa97fd211 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 0.51 + 54.0338 C3H4N+ 1 54.0338 0.18 + 55.0178 C3H3O+ 1 55.0178 -0.16 + 72.0444 C3H6NO+ 1 72.0444 -0.31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0131 222757 21 + 54.0338 222012.7 21 + 55.0178 10155996 999 + 72.0444 420118 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115509.txt b/Eawag/MSBNK-Eawag-EQ01115509.txt new file mode 100644 index 0000000000..3567498223 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115509.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01115509 +RECORD_TITLE: N-N--Methylenebisacrylamide; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11155 +CH$NAME: N-N--Methylenebisacrylamide +CH$NAME: N-[(prop-2-enoylamino)methyl]prop-2-enamide +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H10N2O2 +CH$EXACT_MASS: 154.0742276 +CH$SMILES: C=CC(=O)NCNC(=O)C=C +CH$IUPAC: InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11) +CH$LINK: CAS 110-26-9 +CH$LINK: PUBCHEM CID:8041 +CH$LINK: INCHIKEY ZIUHHBKFKCYYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7750 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-179 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.734 min +MS$FOCUSED_ION: BASE_PEAK 182.0409 +MS$FOCUSED_ION: PRECURSOR_M/Z 155.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-6e68dbaf8152f1181117 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0131 CH2NO+ 1 44.0131 -0.79 + 54.0338 C3H4N+ 1 54.0338 -0.11 + 55.0178 C3H3O+ 1 55.0178 -0.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.0131 297036.2 47 + 54.0338 205066.7 32 + 55.0178 6218728 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115601.txt b/Eawag/MSBNK-Eawag-EQ01115601.txt new file mode 100644 index 0000000000..ea72e21903 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115601.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01115601 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-014i-4390000000-661821f8eae78d1a85a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 0.46 + 57.0698 C4H9+ 1 57.0699 -0.63 + 59.0491 C3H7O+ 1 59.0491 0.14 + 69.0699 C5H9+ 1 69.0699 -0.17 + 71.0856 C5H11+ 1 71.0855 1.42 + 73.0283 C3H5O2+ 1 73.0284 -1.03 + 73.0648 C4H9O+ 1 73.0648 -0.1 + 75.044 C3H7O2+ 1 75.0441 -0.13 + 87.044 C4H7O2+ 1 87.0441 -0.6 + 87.0805 C5H11O+ 1 87.0804 0.62 + 93.0546 C3H9O3+ 1 93.0546 -0.07 + 101.0599 C5H9O2+ 1 101.0597 1.8 + 115.0753 C6H11O2+ 1 115.0754 -0.51 + 129.0546 C6H9O3+ 1 129.0546 -0.29 + 131.0702 C6H11O3+ 1 131.0703 -0.29 + 141.0912 C8H13O2+ 1 141.091 1.36 + 143.1065 C8H15O2+ 1 143.1067 -0.89 + 149.0807 C6H13O4+ 1 149.0808 -1.02 + 159.1016 C8H15O3+ 1 159.1016 0.03 + 161.1171 C8H17O3+ 1 161.1172 -0.6 + 199.1323 C11H19O3+ 1 199.1329 -2.94 + 217.1434 C11H21O4+ 1 217.1434 -0.35 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 57.0335 936708.8 56 + 57.0698 182084.1 11 + 59.0491 379723.3 23 + 69.0699 1431954.8 86 + 71.0856 474517.6 28 + 73.0283 287833.9 17 + 73.0648 177442.2 10 + 75.044 1561369.9 94 + 87.044 422444.8 25 + 87.0805 393488.2 23 + 93.0546 1540282.9 93 + 101.0599 268334 16 + 115.0753 705456.8 42 + 129.0546 542009.1 32 + 131.0702 1048772.8 63 + 141.0912 216082.5 13 + 143.1065 533048.6 32 + 149.0807 400808.5 24 + 159.1016 172664 10 + 161.1171 3049542 184 + 199.1323 240715.6 14 + 217.1434 16470915 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115602.txt b/Eawag/MSBNK-Eawag-EQ01115602.txt new file mode 100644 index 0000000000..ded6fdac0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115602.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01115602 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0690-9310000000-b541ed7732b96475034c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.21 + 57.0699 C4H9+ 1 57.0699 0.11 + 59.0491 C3H7O+ 1 59.0491 -0.18 + 69.0698 C5H9+ 1 69.0699 -0.39 + 71.0492 C4H7O+ 1 71.0491 0.25 + 71.0855 C5H11+ 1 71.0855 0.13 + 73.0284 C3H5O2+ 1 73.0284 -0.3 + 73.0647 C4H9O+ 1 73.0648 -1.04 + 75.044 C3H7O2+ 1 75.0441 -0.13 + 77.0594 C3H9O2+ 1 77.0597 -3.54 + 85.0648 C5H9O+ 1 85.0648 0.03 + 87.044 C4H7O2+ 1 87.0441 -0.25 + 87.0804 C5H11O+ 1 87.0804 -0.34 + 89.0596 C4H9O2+ 1 89.0597 -1.12 + 91.0392 C3H7O3+ 1 91.039 2.91 + 93.0546 C3H9O3+ 1 93.0546 -0.24 + 95.0855 C7H11+ 1 95.0855 0.07 + 101.0599 C5H9O2+ 1 101.0597 1.5 + 103.0391 C4H7O3+ 1 103.039 1.26 + 113.0597 C6H9O2+ 1 113.0597 -0.45 + 115.0753 C6H11O2+ 1 115.0754 -0.38 + 125.0961 C8H13O+ 1 125.0961 -0.1 + 129.0547 C6H9O3+ 1 129.0546 0.42 + 131.0703 C6H11O3+ 1 131.0703 0.52 + 141.091 C8H13O2+ 1 141.091 -0.04 + 143.1067 C8H15O2+ 1 143.1067 0.61 + 145.086 C7H13O3+ 1 145.0859 0.87 + 145.1221 C8H17O2+ 1 145.1223 -1.61 + 159.1019 C8H15O3+ 1 159.1016 2.05 + 161.1172 C8H17O3+ 1 161.1172 -0.32 + 217.1434 C11H21O4+ 1 217.1434 -0.21 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 57.0335 3310360 973 + 57.0699 576533.2 169 + 59.0491 1623012.2 477 + 69.0698 3022222.5 888 + 71.0492 243686.5 71 + 71.0855 989113.4 290 + 73.0284 757455.4 222 + 73.0647 362686 106 + 75.044 3396394.2 999 + 77.0594 284646.9 83 + 85.0648 470835.3 138 + 87.044 1176187.6 345 + 87.0804 627687.3 184 + 89.0596 468384.6 137 + 91.0392 219080.5 64 + 93.0546 1905090.9 560 + 95.0855 80980.6 23 + 101.0599 447988.3 131 + 103.0391 138075.8 40 + 113.0597 244759.5 71 + 115.0753 895000.8 263 + 125.0961 178996 52 + 129.0547 630015.2 185 + 131.0703 978978.8 287 + 141.091 246564.1 72 + 143.1067 488310.6 143 + 145.086 355288.2 104 + 145.1221 159440.5 46 + 159.1019 83207.4 24 + 161.1172 2036635.6 599 + 217.1434 3062305 900 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115603.txt b/Eawag/MSBNK-Eawag-EQ01115603.txt new file mode 100644 index 0000000000..4bd58e7c18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115603.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01115603 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-677717a7d2498137e2c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.15 + 55.0543 C4H7+ 1 55.0542 0.44 + 57.0335 C3H5O+ 1 57.0335 -0.61 + 57.0698 C4H9+ 1 57.0699 -0.83 + 59.0491 C3H7O+ 1 59.0491 -0.89 + 67.0543 C5H7+ 1 67.0542 0.66 + 69.0698 C5H9+ 1 69.0699 -0.72 + 71.049 C4H7O+ 1 71.0491 -2.54 + 71.0855 C5H11+ 1 71.0855 -0.62 + 73.0283 C3H5O2+ 1 73.0284 -1.35 + 75.044 C3H7O2+ 1 75.0441 -0.54 + 83.0492 C5H7O+ 1 83.0491 1.24 + 85.0647 C5H9O+ 1 85.0648 -0.87 + 87.044 C4H7O2+ 1 87.0441 -0.42 + 87.0804 C5H11O+ 1 87.0804 -0.61 + 89.0597 C4H9O2+ 1 89.0597 0.42 + 93.0546 C3H9O3+ 1 93.0546 -0.07 + 101.0598 C5H9O2+ 1 101.0597 0.82 + 103.0388 C4H7O3+ 1 103.039 -1.85 + 129.0547 C6H9O3+ 1 129.0546 0.54 + 145.086 C7H13O3+ 1 145.0859 0.45 + 161.1173 C8H17O3+ 1 161.1172 0.25 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0179 177035.9 45 + 55.0543 251974.7 64 + 57.0335 3923549 999 + 57.0698 522192.5 132 + 59.0491 1743100.2 443 + 67.0543 117908.5 30 + 69.0698 2374035.2 604 + 71.049 287537.2 73 + 71.0855 696008.2 177 + 73.0283 663627.7 168 + 75.044 1988797.8 506 + 83.0492 192671 49 + 85.0647 546196.8 139 + 87.044 1123697 286 + 87.0804 461999.8 117 + 89.0597 317780.5 80 + 93.0546 472665.6 120 + 101.0598 204825.2 52 + 103.0388 106754.5 27 + 129.0547 216535.9 55 + 145.086 122713.8 31 + 161.1173 415301.3 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115604.txt b/Eawag/MSBNK-Eawag-EQ01115604.txt new file mode 100644 index 0000000000..9c3f763d72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115604.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01115604 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-292e6836ebe34cf41f26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.88 + 55.0542 C4H7+ 1 55.0542 -0.39 + 57.0335 C3H5O+ 1 57.0335 -0.68 + 57.0698 C4H9+ 1 57.0699 -1.43 + 59.0491 C3H7O+ 1 59.0491 -0.57 + 67.0544 C5H7+ 1 67.0542 3.05 + 69.0698 C5H9+ 1 69.0699 -0.61 + 71.049 C4H7O+ 1 71.0491 -2.33 + 71.0855 C5H11+ 1 71.0855 -0.73 + 73.0284 C3H5O2+ 1 73.0284 0.33 + 73.0648 C4H9O+ 1 73.0648 -0.1 + 75.044 C3H7O2+ 1 75.0441 -0.44 + 83.0492 C5H7O+ 1 83.0491 0.69 + 85.0648 C5H9O+ 1 85.0648 -0.15 + 87.0441 C4H7O2+ 1 87.0441 0.1 + 87.0801 C5H11O+ 1 87.0804 -4.29 + 89.0598 C4H9O2+ 1 89.0597 0.59 + 93.0547 C3H9O3+ 1 93.0546 0.58 + 103.0393 C4H7O3+ 1 103.039 3.04 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0179 261805.9 53 + 55.0542 419374 85 + 57.0335 4903654 999 + 57.0698 624318.1 127 + 59.0491 1904403.9 387 + 67.0544 117766.2 23 + 69.0698 1850572.2 377 + 71.049 286862.6 58 + 71.0855 505094.9 102 + 73.0284 495291.4 100 + 73.0648 259876 52 + 75.044 1244567.2 253 + 83.0492 195953.7 39 + 85.0648 575537.1 117 + 87.0441 975270.1 198 + 87.0801 217805.5 44 + 89.0598 145548.5 29 + 93.0547 101647.1 20 + 103.0393 56035.5 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115605.txt b/Eawag/MSBNK-Eawag-EQ01115605.txt new file mode 100644 index 0000000000..63ff9d4378 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115605.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01115605 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-b1730ba835c78b4bbeee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.1 + 57.0335 C3H5O+ 1 57.0335 -0.14 + 57.0699 C4H9+ 1 57.0699 0.44 + 59.0491 C3H7O+ 1 59.0491 -0.44 + 67.0543 C5H7+ 1 67.0542 1.11 + 69.0698 C5H9+ 1 69.0699 -0.5 + 71.049 C4H7O+ 1 71.0491 -1.79 + 73.0283 C3H5O2+ 1 73.0284 -1.55 + 73.0649 C4H9O+ 1 73.0648 1.46 + 75.044 C3H7O2+ 1 75.0441 -0.84 + 85.0649 C5H9O+ 1 85.0648 1.2 + 87.0441 C4H7O2+ 1 87.0441 0.45 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0542 556947.1 149 + 57.0335 3725655.2 999 + 57.0699 531875 142 + 59.0491 1355866.5 363 + 67.0543 189757.1 50 + 69.0698 930352.9 249 + 71.049 197152.4 52 + 73.0283 233927.5 62 + 73.0649 133874.8 35 + 75.044 482783.5 129 + 85.0649 315958.1 84 + 87.0441 396072.3 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115606.txt b/Eawag/MSBNK-Eawag-EQ01115606.txt new file mode 100644 index 0000000000..0ed5971729 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115606.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01115606 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-5f13b15066d2b1144a39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.44 + 57.0335 C3H5O+ 1 57.0335 0.59 + 57.0699 C4H9+ 1 57.0699 0.31 + 59.0491 C3H7O+ 1 59.0491 -0.44 + 67.0544 C5H7+ 1 67.0542 2.93 + 69.0699 C5H9+ 1 69.0699 0.16 + 71.0493 C4H7O+ 1 71.0491 1.75 + 73.0286 C3H5O2+ 1 73.0284 2.31 + 73.0649 C4H9O+ 1 73.0648 0.94 + 75.0441 C3H7O2+ 1 75.0441 0.17 + 85.065 C5H9O+ 1 85.0648 2.45 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0543 579914.8 216 + 57.0335 2670707.8 999 + 57.0699 412892.8 154 + 59.0491 901940.5 337 + 67.0544 149927.3 56 + 69.0699 438448.4 164 + 71.0493 104763.2 39 + 73.0286 129914 48 + 73.0649 76483.3 28 + 75.0441 199000.2 74 + 85.065 168062.4 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115607.txt b/Eawag/MSBNK-Eawag-EQ01115607.txt new file mode 100644 index 0000000000..116aa3b1dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115607.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01115607 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-e10617084b6dba82cf8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.23 + 57.0335 C3H5O+ 1 57.0335 0.46 + 57.0701 C4H9+ 1 57.0699 3.79 + 59.0491 C3H7O+ 1 59.0491 0.14 + 75.0441 C3H7O2+ 1 75.0441 1.09 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 525555.4 462 + 57.0335 1134257.2 999 + 57.0701 121340.2 106 + 59.0491 266915.1 235 + 75.0441 72569.4 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115608.txt b/Eawag/MSBNK-Eawag-EQ01115608.txt new file mode 100644 index 0000000000..a331893b7b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115608.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01115608 +RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2024.06.14 +AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2024 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11156 +CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether +CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H20O4 +CH$EXACT_MASS: 216.1361591 +CH$SMILES: CC(C)(COCC1CO1)COCC2CO2 +CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3 +CH$LINK: CAS 54847-49-3 +CH$LINK: PUBCHEM CID:28594 +CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26599 +AC$INSTRUMENT: Exploris 240 Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min +MS$FOCUSED_ION: BASE_PEAK 234.1696 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 +PK$SPLASH: splash10-0a4i-9000000000-1c0165ebd3c67e025660 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.81 + 57.0335 C3H5O+ 1 57.0335 0.46 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 55.0542 231661.2 574 + 57.0335 402636 999 +//